Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9416. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCo fTSoptafterfeezereoptimize_pm6__test3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.03096 1.00619 0. C -0.02964 2.41417 -0.0012 C 0.36128 3.06556 -1.16313 C 1.45088 2.47841 -2.02816 C 1.44962 0.93584 -2.02658 C 0.35822 0.35223 -1.16126 H -0.49296 0.46186 0.81832 H -0.49087 2.96067 0.81616 H 0.20742 4.13887 -1.26644 H 0.20307 -0.72116 -1.26226 H 2.42265 0.56992 -1.63378 H 1.38748 0.54899 -3.0605 H 2.42489 2.84356 -1.63706 H 1.38832 2.86318 -3.06284 C -3.03465 1.70955 -1.12464 C -1.25348 1.00816 -2.4082 C -1.25339 2.40748 -2.40976 H -2.86775 1.71065 -0.03954 H -0.92763 0.29298 -3.13919 H -0.92539 3.12161 -3.14061 H -4.08038 1.70958 -1.45658 O -2.38054 0.5446 -1.69583 O -2.37977 2.87306 -1.69815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030960 1.006192 0.000000 2 6 0 -0.029636 2.414173 -0.001195 3 6 0 0.361275 3.065556 -1.163128 4 6 0 1.450881 2.478407 -2.028157 5 6 0 1.449621 0.935845 -2.026578 6 6 0 0.358218 0.352233 -1.161259 7 1 0 -0.492964 0.461860 0.818320 8 1 0 -0.490869 2.960670 0.816157 9 1 0 0.207415 4.138867 -1.266439 10 1 0 0.203066 -0.721164 -1.262259 11 1 0 2.422653 0.569919 -1.633782 12 1 0 1.387478 0.548991 -3.060504 13 1 0 2.424889 2.843557 -1.637060 14 1 0 1.388320 2.863178 -3.062844 15 6 0 -3.034652 1.709546 -1.124635 16 6 0 -1.253476 1.008156 -2.408201 17 6 0 -1.253389 2.407476 -2.409757 18 1 0 -2.867748 1.710652 -0.039537 19 1 0 -0.927626 0.292982 -3.139189 20 1 0 -0.925387 3.121610 -3.140610 21 1 0 -4.080378 1.709579 -1.456581 22 8 0 -2.380539 0.544602 -1.695831 23 8 0 -2.379771 2.873059 -1.698149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407982 0.000000 3 C 2.397435 1.388236 0.000000 4 C 2.911476 2.510903 1.510053 0.000000 5 C 2.510794 2.911328 2.542776 1.542563 0.000000 6 C 1.388396 2.397452 2.713325 2.542841 1.510146 7 H 1.085998 2.167442 3.381581 3.993423 3.477318 8 H 2.167398 1.086029 2.157480 3.477512 3.993314 9 H 3.387380 2.152116 1.089194 2.209875 3.518556 10 H 2.152167 3.387443 3.791320 3.518650 2.209923 11 H 2.979898 3.475678 3.270932 2.177659 1.111297 12 H 3.404069 3.853114 3.314548 2.189157 1.105677 13 H 3.476646 2.980791 2.128943 1.111298 2.177668 14 H 3.852761 3.403807 2.169032 1.105685 2.189113 15 C 3.283546 3.284621 3.656852 4.639774 4.639054 16 C 2.700737 3.044396 2.896640 3.101551 2.730860 17 C 3.043823 2.701627 2.143430 2.731982 3.101417 18 H 2.923216 2.924259 3.677609 4.816079 4.815427 19 H 3.341734 3.892665 3.640501 3.415812 2.702310 20 H 3.890813 3.340474 2.359889 2.701465 3.414572 21 H 4.360524 4.361549 4.653286 5.613610 5.612882 22 O 2.934183 3.448744 3.762516 4.304628 3.864271 23 O 3.447581 2.934853 2.799399 3.865042 4.304057 6 7 8 9 10 6 C 0.000000 7 H 2.157606 0.000000 8 H 3.381577 2.498812 0.000000 9 H 3.791095 4.284522 2.492580 0.000000 10 H 1.089245 2.492551 4.284537 4.860035 0.000000 11 H 2.128980 3.811208 4.495164 4.216587 2.594512 12 H 2.169152 4.311488 4.936890 4.183112 2.499962 13 H 3.271729 4.496136 3.812300 2.594683 4.217133 14 H 3.313907 4.936496 4.311323 2.499798 4.182636 15 C 3.654478 3.433944 3.435523 4.053728 4.050939 16 C 2.140714 3.359651 3.845824 3.638568 2.534807 17 C 2.894831 3.845016 3.360652 2.537487 3.636812 18 H 3.675652 2.816913 2.818565 4.105867 4.103496 19 H 2.359897 3.984887 4.790833 4.425646 2.414503 20 H 3.637983 4.788986 3.983806 2.414657 4.423632 21 H 4.650886 4.427360 4.428898 4.931811 4.928911 22 O 2.797063 3.144955 3.964634 4.449789 2.909495 23 O 3.760239 3.963147 3.146007 2.912417 4.447413 11 12 13 14 15 11 H 0.000000 12 H 1.762828 0.000000 13 H 2.273641 2.892654 0.000000 14 H 2.893285 2.314188 1.762873 0.000000 15 C 5.598228 4.964847 5.599567 4.964897 0.000000 16 C 3.782288 2.758799 4.182550 3.293744 2.304794 17 C 4.182348 3.294179 3.783775 2.759133 2.304678 18 H 5.641917 5.346274 5.643364 5.346290 1.097860 19 H 3.683383 2.330545 4.472268 3.460541 3.241086 20 H 4.471133 3.460366 3.682706 2.329394 3.241462 21 H 6.604516 5.815237 6.605829 5.815284 1.097147 22 O 4.803659 4.007531 5.327362 4.631287 1.453005 23 O 5.326525 4.631357 4.805139 4.007618 1.453117 16 17 18 19 20 16 C 0.000000 17 C 1.399321 0.000000 18 H 2.951261 2.951214 0.000000 19 H 1.073311 2.260371 3.921952 0.000000 20 H 2.260697 1.073182 3.921763 2.828629 0.000000 21 H 3.064139 3.063898 1.865070 3.844185 3.844965 22 O 1.411603 2.291388 2.083352 2.063383 3.293300 23 O 2.291414 1.411343 2.083340 3.292737 2.063420 21 22 23 21 H 0.000000 22 O 2.074576 0.000000 23 O 2.074634 2.328458 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533377 1.0813854 0.9942681 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1390491837 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.615366150936E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.86D-07 Max=6.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63425 -0.62154 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56779 -0.55263 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49386 -0.48622 -0.46378 -0.46172 -0.44393 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38880 -0.30846 -0.29896 Alpha virt. eigenvalues -- 0.01632 0.01788 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16244 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18557 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174846 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174116 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.097042 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264443 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264658 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096245 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856661 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856716 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867923 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867951 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857814 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870721 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857832 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870742 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786566 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993848 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993864 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873680 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825369 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825301 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871890 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.426045 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425728 Mulliken charges: 1 1 C -0.174846 2 C -0.174116 3 C -0.097042 4 C -0.264443 5 C -0.264658 6 C -0.096245 7 H 0.143339 8 H 0.143284 9 H 0.132077 10 H 0.132049 11 H 0.142186 12 H 0.129279 13 H 0.142168 14 H 0.129258 15 C 0.213434 16 C 0.006152 17 C 0.006136 18 H 0.126320 19 H 0.174631 20 H 0.174699 21 H 0.128110 22 O -0.426045 23 O -0.425728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031507 2 C -0.030832 3 C 0.035035 4 C 0.006982 5 C 0.006808 6 C 0.035804 15 C 0.467864 16 C 0.180784 17 C 0.180835 22 O -0.426045 23 O -0.425728 APT charges: 1 1 C -0.174846 2 C -0.174116 3 C -0.097042 4 C -0.264443 5 C -0.264658 6 C -0.096245 7 H 0.143339 8 H 0.143284 9 H 0.132077 10 H 0.132049 11 H 0.142186 12 H 0.129279 13 H 0.142168 14 H 0.129258 15 C 0.213434 16 C 0.006152 17 C 0.006136 18 H 0.126320 19 H 0.174631 20 H 0.174699 21 H 0.128110 22 O -0.426045 23 O -0.425728 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031507 2 C -0.030832 3 C 0.035035 4 C 0.006982 5 C 0.006808 6 C 0.035804 15 C 0.467864 16 C 0.180784 17 C 0.180835 22 O -0.426045 23 O -0.425728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1538 Y= -0.0003 Z= -0.8199 Tot= 1.4155 N-N= 3.821390491837D+02 E-N=-6.880707786780D+02 KE=-3.752885556907D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.130 0.015 83.072 0.867 -0.041 68.600 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018737 0.000044473 0.000023162 2 6 -0.000019620 -0.000053779 0.000034862 3 6 -0.000008200 0.000020396 -0.000048730 4 6 -0.000003358 -0.000004643 -0.000000536 5 6 0.000004528 -0.000006099 -0.000001148 6 6 0.000009214 -0.000020097 -0.000040431 7 1 -0.000003499 0.000001566 -0.000001356 8 1 -0.000001946 -0.000001765 0.000000400 9 1 0.000005551 0.000002917 0.000000461 10 1 0.000002555 -0.000003872 0.000000314 11 1 0.000000247 -0.000003687 -0.000002202 12 1 -0.000010816 0.000008911 -0.000000515 13 1 0.000001122 0.000004185 -0.000005033 14 1 -0.000004577 -0.000002287 -0.000001306 15 6 0.000003250 0.000002636 0.000000586 16 6 -0.000019227 -0.000048344 -0.000003593 17 6 0.000001846 0.000046749 -0.000001226 18 1 -0.000002789 -0.000000264 0.000001284 19 1 0.000040321 0.000002474 0.000030940 20 1 0.000009933 0.000004182 -0.000003059 21 1 0.000001051 0.000000862 -0.000003010 22 8 0.000002986 0.000000928 0.000000949 23 8 0.000010166 0.000004560 0.000019187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053779 RMS 0.000017433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2580 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 0.639063 -0.708084 1.445879 2 6 0 0.640395 0.711149 1.444674 3 6 0 1.042308 1.360834 0.298539 4 6 0 2.118805 0.769651 -0.579188 5 6 0 2.117545 -0.772689 -0.577609 6 6 0 1.039286 -1.360339 0.300457 7 1 0 0.165006 -1.244218 2.262947 8 1 0 0.167105 1.249475 2.260780 9 1 0 0.877615 2.431293 0.182584 10 1 0 0.873213 -2.430868 0.186732 11 1 0 3.092876 -1.137872 -0.187984 12 1 0 2.052285 -1.160056 -1.610844 13 1 0 3.095097 1.134050 -0.191249 14 1 0 2.053137 1.154940 -1.613182 15 6 0 -2.366862 0.000903 0.324800 16 6 0 -0.597586 -0.693458 -0.970715 17 6 0 -0.597458 0.691796 -0.972227 18 1 0 -2.199267 0.001999 1.409768 19 1 0 -0.244317 -1.422473 -1.674467 20 1 0 -0.242093 1.419743 -1.675863 21 1 0 -3.412575 0.000934 -0.006990 22 8 0 -1.711961 -1.164454 -0.246186 23 8 0 -1.711199 1.164824 -0.248497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419234 0.000000 3 C 2.399878 1.377407 0.000000 4 C 2.911053 2.507017 1.509552 0.000000 5 C 2.506908 2.910906 2.544738 1.542341 0.000000 6 C 1.377537 2.399877 2.721176 2.544798 1.509628 7 H 1.086172 2.172332 3.378587 3.993836 3.479009 8 H 2.172290 1.086198 2.151457 3.479192 3.993722 9 H 3.392419 2.146634 1.089244 2.209502 3.518639 10 H 2.146686 3.392475 3.797116 3.518729 2.209556 11 H 2.979165 3.478378 3.268802 2.177269 1.111953 12 H 3.397798 3.851108 3.319742 2.189180 1.105390 13 H 3.479332 2.980042 2.122562 1.111949 2.177278 14 H 3.850756 3.397540 2.172291 1.105398 2.189135 15 C 3.285585 3.286664 3.670496 4.639975 4.639255 16 C 2.714672 3.056080 2.918968 3.110107 2.744585 17 C 3.055468 2.715523 2.179746 2.745656 3.109932 18 H 2.926028 2.927079 3.686336 4.815701 4.815047 19 H 3.320734 3.881249 3.646225 3.404319 2.683972 20 H 3.879351 3.319434 2.356146 2.683124 3.403059 21 H 4.362259 4.363289 4.667832 5.613777 5.613049 22 O 2.932349 3.451155 3.776215 4.304232 3.863733 23 O 3.449990 2.933026 2.814155 3.864511 4.303667 6 7 8 9 10 6 C 0.000000 7 H 2.151561 0.000000 8 H 3.378564 2.493694 0.000000 9 H 3.796907 4.283118 2.494076 0.000000 10 H 1.089286 2.494065 4.283127 4.862164 0.000000 11 H 2.122569 3.819790 4.500667 4.217065 2.595988 12 H 2.172407 4.309891 4.934492 4.182585 2.497290 13 H 3.269574 4.501630 3.820851 2.596116 4.217615 14 H 3.319118 4.934103 4.309714 2.497139 4.182096 15 C 3.668163 3.423024 3.424607 4.056310 4.053475 16 C 2.177145 3.367707 3.847376 3.642854 2.553728 17 C 2.917176 3.846537 3.368663 2.556419 3.641028 18 H 3.684395 2.805486 2.807157 4.107877 4.105458 19 H 2.356230 3.962644 4.774383 4.422542 2.393699 20 H 3.643712 4.772488 3.961514 2.393910 4.420449 21 H 4.665475 4.416118 4.417662 4.934401 4.931446 22 O 2.811858 3.134503 3.955100 4.451869 2.911073 23 O 3.773986 3.953603 3.135548 2.914058 4.449451 11 12 13 14 15 11 H 0.000000 12 H 1.762911 0.000000 13 H 2.271926 2.892340 0.000000 14 H 2.892963 2.314997 1.762956 0.000000 15 C 5.600759 4.962198 5.602082 4.962254 0.000000 16 C 3.798643 2.765736 4.193241 3.294795 2.300182 17 C 4.193005 3.295198 3.800064 2.766041 2.300087 18 H 5.644369 5.343236 5.645803 5.343262 1.097836 19 H 3.664353 2.312421 4.459533 3.453275 3.244729 20 H 4.458386 3.453080 3.663679 2.311305 3.245058 21 H 6.606855 5.812481 6.608154 5.812537 1.097087 22 O 4.805263 4.003980 5.328597 4.628631 1.453609 23 O 5.327778 4.628701 4.806736 4.004085 1.453711 16 17 18 19 20 16 C 0.000000 17 C 1.385255 0.000000 18 H 2.952244 2.952204 0.000000 19 H 1.073093 2.255656 3.919625 0.000000 20 H 2.255932 1.072985 3.919394 2.842217 0.000000 21 H 3.055341 3.055135 1.865294 3.852847 3.853584 22 O 1.410181 2.283618 2.083330 2.064107 3.298872 23 O 2.283626 1.409950 2.083319 3.298370 2.064130 21 22 23 21 H 0.000000 22 O 2.075436 0.000000 23 O 2.075487 2.329279 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9490984 1.0783380 0.9917252 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9742414372 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 1.263346 -3.228874 2.738522 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.710635481920E-02 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=1.14D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 0.000526173 -0.002502999 -0.000911970 2 6 0.000528120 0.002491721 -0.000905037 3 6 0.008140231 0.003149168 0.006965015 4 6 -0.000333872 -0.000040922 0.000156205 5 6 -0.000325987 0.000032398 0.000155368 6 6 0.008180676 -0.003154084 0.007007149 7 1 -0.000531721 0.000161526 -0.000257281 8 1 -0.000529845 -0.000160743 -0.000255558 9 1 0.000207306 0.000073929 0.000084999 10 1 0.000201666 -0.000073562 0.000083326 11 1 0.000121903 0.000063667 -0.000235666 12 1 -0.000274876 -0.000016882 0.000063746 13 1 0.000121874 -0.000063562 -0.000237621 14 1 -0.000268014 0.000024129 0.000063038 15 6 -0.000641706 0.000005794 0.000358116 16 6 -0.007958942 0.002488415 -0.007711685 17 6 -0.007906732 -0.002491338 -0.007680464 18 1 -0.000018433 -0.000000672 0.000021232 19 1 0.000641624 -0.000103209 0.000997739 20 1 0.000609182 0.000108475 0.000963822 21 1 -0.000043780 0.000000920 0.000029347 22 8 -0.000222370 -0.000322231 0.000610500 23 8 -0.000222475 0.000330061 0.000635679 ------------------------------------------------------------------- Cartesian Forces: Max 0.008180676 RMS 0.002765880 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 = 0.000019512 at pt 18 Maximum DWI gradient std dev = 0.030303219 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 0.25780 # 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 0.640092 -0.712581 1.443932 2 6 0 0.641431 0.715631 1.442729 3 6 0 1.055521 1.365662 0.310528 4 6 0 2.118424 0.769600 -0.578905 5 6 0 2.117178 -0.772646 -0.577327 6 6 0 1.052589 -1.365192 0.312529 7 1 0 0.154482 -1.241746 2.258795 8 1 0 0.156631 1.247011 2.256656 9 1 0 0.882374 2.433524 0.184823 10 1 0 0.877925 -2.433094 0.188964 11 1 0 3.095729 -1.136669 -0.193062 12 1 0 2.046906 -1.160228 -1.609956 13 1 0 3.097913 1.132836 -0.196301 14 1 0 2.047844 1.155180 -1.612275 15 6 0 -2.367889 0.000917 0.325361 16 6 0 -0.610826 -0.688383 -0.983162 17 6 0 -0.610622 0.686740 -0.984639 18 1 0 -2.199645 0.001981 1.410195 19 1 0 -0.231282 -1.428423 -1.659725 20 1 0 -0.229609 1.425586 -1.661557 21 1 0 -3.413568 0.000948 -0.006381 22 8 0 -1.712352 -1.164888 -0.245436 23 8 0 -1.711589 1.165271 -0.247705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428213 0.000000 3 C 2.403390 1.369632 0.000000 4 C 2.911047 2.504281 1.508689 0.000000 5 C 2.504173 2.910914 2.547109 1.542247 0.000000 6 C 1.369718 2.403378 2.730857 2.547155 1.508743 7 H 1.086201 2.175869 3.377305 3.994386 3.480778 8 H 2.175835 1.086220 2.146974 3.480942 3.994273 9 H 3.397357 2.142788 1.089087 2.209014 3.519252 10 H 2.142820 3.397400 3.804848 3.519334 2.209081 11 H 2.981569 3.482873 3.267677 2.176663 1.112534 12 H 3.392012 3.848778 3.324338 2.189159 1.105206 13 H 3.483793 2.982412 2.117179 1.112531 2.176667 14 H 3.848467 3.391792 2.173978 1.105218 2.189163 15 C 3.287587 3.288668 3.685443 4.640644 4.639944 16 C 2.730598 3.069910 2.944393 3.120568 2.759313 17 C 3.069258 2.731408 2.216851 2.760286 3.120354 18 H 2.928454 2.929517 3.696620 4.815753 4.815107 19 H 3.302182 3.870893 3.653036 3.394200 2.667751 20 H 3.869393 3.301415 2.354627 2.667529 3.393403 21 H 4.364022 4.365055 4.683549 5.614405 5.613696 22 O 2.931303 3.453483 3.791293 4.304450 3.863846 23 O 3.452299 2.931970 2.829961 3.864615 4.303909 6 7 8 9 10 6 C 0.000000 7 H 2.147041 0.000000 8 H 3.377273 2.488758 0.000000 9 H 3.804672 4.282382 2.495398 0.000000 10 H 1.089124 2.495372 4.282382 4.866622 0.000000 11 H 2.117136 3.830610 4.507920 4.217584 2.597175 12 H 2.174081 4.307569 4.931392 4.182394 2.494558 13 H 3.268394 4.508871 3.831602 2.597241 4.218132 14 H 3.323805 4.931050 4.307407 2.494404 4.181971 15 C 3.683218 3.412438 3.414067 4.062209 4.059350 16 C 2.214461 3.376713 3.851125 3.652415 2.575709 17 C 2.942676 3.850234 3.377658 2.578359 3.650546 18 H 3.694734 2.794440 2.796182 4.112515 4.110041 19 H 2.354168 3.941885 4.758830 4.422354 2.378519 20 H 3.650957 4.757241 3.941252 2.379404 4.420460 21 H 4.681304 4.405258 4.406850 4.940557 4.937574 22 O 2.827781 3.124444 3.945988 4.457162 2.916605 23 O 3.789167 3.944426 3.125500 2.919622 4.454716 11 12 13 14 15 11 H 0.000000 12 H 1.763001 0.000000 13 H 2.269508 2.891570 0.000000 14 H 2.892196 2.315409 1.762988 0.000000 15 C 5.604818 4.958239 5.606101 4.958373 0.000000 16 C 3.816250 2.771109 4.206035 3.295911 2.296659 17 C 4.205764 3.296175 3.817553 2.771427 2.296615 18 H 5.648711 5.339030 5.650114 5.339135 1.097802 19 H 3.647632 2.294460 4.448055 3.445529 3.247872 20 H 4.447414 3.445521 3.647613 2.293979 3.248041 21 H 6.610595 5.808319 6.611855 5.808457 1.097040 22 O 4.808449 3.999245 5.331097 4.624937 1.454180 23 O 5.330311 4.624928 4.809886 3.999437 1.454254 16 17 18 19 20 16 C 0.000000 17 C 1.375124 0.000000 18 H 2.954506 2.954508 0.000000 19 H 1.072124 2.252455 3.917258 0.000000 20 H 2.252645 1.072046 3.917059 2.854009 0.000000 21 H 3.047072 3.046934 1.865555 3.860517 3.860933 22 O 1.408779 2.277884 2.083302 2.064760 3.303707 23 O 2.277852 1.408613 2.083284 3.303386 2.064705 21 22 23 21 H 0.000000 22 O 2.076164 0.000000 23 O 2.076203 2.330160 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431836 1.0746311 0.9886761 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7300720709 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000087 -0.000001 0.000200 Rot= 1.000000 0.000001 0.000034 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.942998159917E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.85D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.21D-06 Max=9.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.21D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.34D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 0.000803080 -0.003506777 -0.001258201 2 6 0.000808368 0.003502517 -0.001267512 3 6 0.012814939 0.004891041 0.010887510 4 6 -0.000223389 -0.000012685 0.000391689 5 6 -0.000216357 0.000013553 0.000391268 6 6 0.012872530 -0.004909939 0.010949676 7 1 -0.000814075 0.000218616 -0.000356429 8 1 -0.000812489 -0.000217013 -0.000355572 9 1 0.000469282 0.000198434 0.000241517 10 1 0.000467550 -0.000197850 0.000241037 11 1 0.000252540 0.000117888 -0.000454883 12 1 -0.000465077 -0.000023123 0.000098508 13 1 0.000249679 -0.000118558 -0.000451511 14 1 -0.000463118 0.000024205 0.000098645 15 6 -0.001064685 0.000007594 0.000584961 16 6 -0.012490719 0.003635192 -0.012149528 17 6 -0.012446972 -0.003637544 -0.012103859 18 1 -0.000033075 -0.000000901 0.000033216 19 1 0.000834568 -0.000268368 0.001230327 20 1 0.000828558 0.000271978 0.001216260 21 1 -0.000083540 0.000000424 0.000056195 22 8 -0.000641039 -0.000533777 0.000975235 23 8 -0.000646559 0.000545093 0.001001452 ------------------------------------------------------------------- Cartesian Forces: Max 0.012872530 RMS 0.004323925 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 = 0.000015838 at pt 45 Maximum DWI gradient std dev = 0.019017326 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.51558 # 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 0.640968 -0.716247 1.442598 2 6 0 0.642312 0.719292 1.441385 3 6 0 1.069153 1.370796 0.322170 4 6 0 2.118363 0.769604 -0.578410 5 6 0 2.117125 -0.772648 -0.576833 6 6 0 1.066279 -1.370344 0.324236 7 1 0 0.144219 -1.239319 2.254767 8 1 0 0.146388 1.244605 2.252633 9 1 0 0.889347 2.436471 0.188677 10 1 0 0.884877 -2.436037 0.192812 11 1 0 3.099446 -1.135170 -0.199337 12 1 0 2.040726 -1.160406 -1.608839 13 1 0 3.101593 1.131328 -0.202536 14 1 0 2.041686 1.155370 -1.611155 15 6 0 -2.369045 0.000924 0.325992 16 6 0 -0.624209 -0.684418 -0.996060 17 6 0 -0.623958 0.682777 -0.997491 18 1 0 -2.200101 0.001971 1.410666 19 1 0 -0.220898 -1.433603 -1.647026 20 1 0 -0.219306 1.430744 -1.648944 21 1 0 -3.414731 0.000954 -0.005621 22 8 0 -1.712997 -1.165324 -0.244648 23 8 0 -1.712238 1.165717 -0.246899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435540 0.000000 3 C 2.407166 1.363559 0.000000 4 C 2.911172 2.502166 1.507754 0.000000 5 C 2.502064 2.911042 2.549668 1.542253 0.000000 6 C 1.363623 2.407146 2.741143 2.549712 1.507794 7 H 1.086270 2.178496 3.376853 3.994986 3.482542 8 H 2.178464 1.086285 2.143386 3.482688 3.994870 9 H 3.402005 2.139862 1.088951 2.208472 3.520211 10 H 2.139891 3.402040 3.813485 3.520285 2.208541 11 H 2.985894 3.488339 3.267098 2.175864 1.113050 12 H 3.386425 3.846128 3.328624 2.189235 1.105094 13 H 3.489223 2.986689 2.112694 1.113044 2.175867 14 H 3.845825 3.386210 2.174851 1.105105 2.189239 15 C 3.289578 3.290657 3.701049 4.641729 4.641038 16 C 2.747497 3.084740 2.971382 3.132142 2.774608 17 C 3.084047 2.748253 2.254218 2.775517 3.131893 18 H 2.930619 2.931689 3.707630 4.816100 4.815457 19 H 3.286821 3.862431 3.661505 3.386474 2.654907 20 H 3.860994 3.286135 2.355633 2.654778 3.385745 21 H 4.365822 4.366856 4.699907 5.615518 5.614817 22 O 2.930805 3.455715 3.807039 4.305190 3.864502 23 O 3.454528 2.931468 2.846407 3.865270 4.304664 6 7 8 9 10 6 C 0.000000 7 H 2.143435 0.000000 8 H 3.376814 2.483925 0.000000 9 H 3.813335 4.281983 2.496487 0.000000 10 H 1.088981 2.496471 4.281980 4.872512 0.000000 11 H 2.112630 3.842765 4.516197 4.218023 2.598144 12 H 2.174948 4.304697 4.927835 4.182615 2.491821 13 H 3.267776 4.517119 3.843685 2.598168 4.218557 14 H 3.328121 4.927501 4.304529 2.491686 4.182190 15 C 3.698896 3.402187 3.403835 4.070364 4.067496 16 C 2.251982 3.386189 3.856029 3.665298 2.599793 17 C 2.969709 3.855092 3.387092 2.602409 3.663388 18 H 3.705781 2.783728 2.785509 4.118827 4.116325 19 H 2.355143 3.923653 4.745001 4.424921 2.369097 20 H 3.659544 4.743453 3.923096 2.370116 4.423040 21 H 4.697734 4.394742 4.396356 4.949201 4.946203 22 O 2.844298 3.114772 3.937192 4.464627 2.924898 23 O 3.804991 3.935602 3.115827 2.927933 4.462172 11 12 13 14 15 11 H 0.000000 12 H 1.763016 0.000000 13 H 2.266502 2.890532 0.000000 14 H 2.891136 2.315778 1.763006 0.000000 15 C 5.609909 4.953619 5.611153 4.953769 0.000000 16 C 3.834521 2.775597 4.219978 3.296992 2.293899 17 C 4.219683 3.297213 3.835738 2.775894 2.293874 18 H 5.654237 5.334148 5.655601 5.334275 1.097752 19 H 3.634495 2.278385 4.438961 3.438511 3.250416 20 H 4.438400 3.438519 3.634572 2.278013 3.250559 21 H 6.615346 5.803540 6.616570 5.803697 1.097008 22 O 4.812751 3.993930 5.334478 4.620672 1.454705 23 O 5.333727 4.620656 4.814158 3.994151 1.454765 16 17 18 19 20 16 C 0.000000 17 C 1.367197 0.000000 18 H 2.957515 2.957523 0.000000 19 H 1.071305 2.250204 3.915047 0.000000 20 H 2.250359 1.071255 3.914863 2.864348 0.000000 21 H 3.039361 3.039260 1.865796 3.866876 3.867241 22 O 1.407604 2.273380 2.083245 2.065187 3.307980 23 O 2.273334 1.407470 2.083227 3.307705 2.065143 21 22 23 21 H 0.000000 22 O 2.076833 0.000000 23 O 2.076865 2.331042 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9364932 1.0704867 0.9853304 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4377355085 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000086 0.000000 0.000179 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.124550229355E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=7.37D-08 Max=5.85D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.01D-08 Max=7.46D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.06D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 0.000792018 -0.003335407 -0.000934396 2 6 0.000795641 0.003333139 -0.000945573 3 6 0.015248072 0.005892194 0.012389131 4 6 0.000149984 0.000043299 0.000692090 5 6 0.000159298 -0.000042342 0.000692635 6 6 0.015311327 -0.005914113 0.012459331 7 1 -0.000918483 0.000236176 -0.000389567 8 1 -0.000916708 -0.000234171 -0.000389035 9 1 0.000778190 0.000312296 0.000450152 10 1 0.000776519 -0.000311902 0.000450092 11 1 0.000377370 0.000155568 -0.000653753 12 1 -0.000625972 -0.000011249 0.000128653 13 1 0.000373800 -0.000156419 -0.000649980 14 1 -0.000623753 0.000012601 0.000128918 15 6 -0.001361791 0.000007982 0.000747394 16 6 -0.014710056 0.003236414 -0.014519779 17 6 -0.014657872 -0.003236297 -0.014469610 18 1 -0.000049510 -0.000000973 0.000043929 19 1 0.000764744 -0.000308369 0.001167849 20 1 0.000757780 0.000307171 0.001160577 21 1 -0.000113757 0.000000532 0.000076683 22 8 -0.001150308 -0.000626423 0.001169117 23 8 -0.001156535 0.000640292 0.001195142 ------------------------------------------------------------------- Cartesian Forces: Max 0.015311327 RMS 0.005054298 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 = 0.000010560 at pt 45 Maximum DWI gradient std dev = 0.010375032 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.77337 # 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 0.641687 -0.719140 1.441806 2 6 0 0.643034 0.722184 1.440583 3 6 0 1.083066 1.376100 0.333457 4 6 0 2.118692 0.769657 -0.577691 5 6 0 2.117463 -0.772700 -0.576113 6 6 0 1.080249 -1.375668 0.335585 7 1 0 0.134389 -1.237015 2.250914 8 1 0 0.136578 1.242323 2.248783 9 1 0 0.898958 2.440192 0.194447 10 1 0 0.894471 -2.439756 0.198584 11 1 0 3.104062 -1.133520 -0.206972 12 1 0 2.033570 -1.160422 -1.607518 13 1 0 3.106167 1.129667 -0.210130 14 1 0 2.034554 1.155401 -1.609830 15 6 0 -2.370323 0.000932 0.326688 16 6 0 -0.637686 -0.681502 -1.009300 17 6 0 -0.637389 0.679861 -1.010685 18 1 0 -2.200675 0.001960 1.411189 19 1 0 -0.213173 -1.438021 -1.636716 20 1 0 -0.211649 1.435141 -1.638695 21 1 0 -3.416064 0.000960 -0.004721 22 8 0 -1.713922 -1.165753 -0.243851 23 8 0 -1.713167 1.166155 -0.246086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441326 0.000000 3 C 2.411075 1.359030 0.000000 4 C 2.911431 2.500650 1.506813 0.000000 5 C 2.500556 2.911303 2.552379 1.542359 0.000000 6 C 1.359077 2.411050 2.751770 2.552422 1.506843 7 H 1.086371 2.180325 3.377129 3.995648 3.484286 8 H 2.180295 1.086383 2.140610 3.484415 3.995530 9 H 3.406387 2.137733 1.088812 2.207858 3.521533 10 H 2.137760 3.406413 3.822893 3.521598 2.207926 11 H 2.992234 3.494958 3.267212 2.174964 1.113478 12 H 3.380894 3.843009 3.332385 2.189291 1.105063 13 H 3.495803 2.992979 2.109301 1.113470 2.174967 14 H 3.842716 3.380684 2.174949 1.105074 2.189297 15 C 3.291534 3.292611 3.717126 4.643285 4.642605 16 C 2.765164 3.100404 2.999618 3.144800 2.790486 17 C 3.099670 2.765861 2.291600 2.791331 3.144519 18 H 2.932566 2.933643 3.719236 4.816838 4.816200 19 H 3.274885 3.856079 3.671661 3.381267 2.645637 20 H 3.854685 3.274255 2.359906 2.645579 3.380593 21 H 4.367646 4.368677 4.716730 5.617180 5.616490 22 O 2.930836 3.457870 3.823277 4.306529 3.865799 23 O 3.456683 2.931492 2.863366 3.866564 4.306020 6 7 8 9 10 6 C 0.000000 7 H 2.140645 0.000000 8 H 3.377087 2.479340 0.000000 9 H 3.822771 4.281995 2.497280 0.000000 10 H 1.088837 2.497272 4.281988 4.879952 0.000000 11 H 2.109223 3.856277 4.525629 4.218416 2.598657 12 H 2.175041 4.301192 4.923700 4.183162 2.489226 13 H 3.267851 4.526520 3.857124 2.598640 4.218936 14 H 3.331913 4.923375 4.301019 2.489113 4.182738 15 C 3.715043 3.392453 3.394120 4.081137 4.078265 16 C 2.289515 3.396128 3.862083 3.681746 2.626394 17 C 2.997986 3.861098 3.396987 2.628968 3.679801 18 H 3.717424 2.773575 2.775394 4.127125 4.124599 19 H 2.359406 3.908307 4.733251 4.430635 2.366152 20 H 3.669800 4.731725 3.907803 2.367274 4.428761 21 H 4.714630 4.384767 4.386402 4.960739 4.957735 22 O 2.861328 3.105670 3.928919 4.474605 2.936418 23 O 3.821306 3.927301 3.106723 2.939462 4.472148 11 12 13 14 15 11 H 0.000000 12 H 1.763011 0.000000 13 H 2.263190 2.889233 0.000000 14 H 2.889812 2.315824 1.763003 0.000000 15 C 5.616107 4.948148 5.617309 4.948316 0.000000 16 C 3.853404 2.778999 4.235025 3.297834 2.291857 17 C 4.234709 3.298011 3.854533 2.779279 2.291849 18 H 5.661094 5.328466 5.662417 5.328615 1.097690 19 H 3.625043 2.264016 4.432402 3.432030 3.252512 20 H 4.431906 3.432044 3.625192 2.263739 3.252623 21 H 6.621177 5.797954 6.622361 5.798132 1.096999 22 O 4.818233 3.987896 5.338853 4.615704 1.455174 23 O 5.338139 4.615680 4.819607 3.988148 1.455221 16 17 18 19 20 16 C 0.000000 17 C 1.361363 0.000000 18 H 2.961219 2.961230 0.000000 19 H 1.070600 2.248843 3.913238 0.000000 20 H 2.248960 1.070560 3.913058 2.873163 0.000000 21 H 3.032213 3.032145 1.866004 3.872026 3.872340 22 O 1.406661 2.270077 2.083180 2.065539 3.311656 23 O 2.270021 1.406554 2.083164 3.311430 2.065496 21 22 23 21 H 0.000000 22 O 2.077424 0.000000 23 O 2.077449 2.331910 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291538 1.0659185 0.9817043 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0987077863 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.157693597913E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=7.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.20D-08 Max=5.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.85D-08 NDo= 72 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 0.000704251 -0.002771230 -0.000523803 2 6 0.000705926 0.002771257 -0.000536210 3 6 0.016142951 0.006180175 0.012667293 4 6 0.000627247 0.000098809 0.000969764 5 6 0.000638758 -0.000098167 0.000971233 6 6 0.016206065 -0.006203338 0.012737484 7 1 -0.000910141 0.000228186 -0.000384282 8 1 -0.000908415 -0.000225981 -0.000383835 9 1 0.001066584 0.000401290 0.000656734 10 1 0.001065479 -0.000401253 0.000657356 11 1 0.000471105 0.000170561 -0.000810605 12 1 -0.000742155 0.000007854 0.000155132 13 1 0.000467096 -0.000171602 -0.000806530 14 1 -0.000739875 -0.000006388 0.000155376 15 6 -0.001549761 0.000007780 0.000844581 16 6 -0.015461164 0.002473634 -0.015437283 17 6 -0.015410243 -0.002476071 -0.015384999 18 1 -0.000061648 -0.000000970 0.000050936 19 1 0.000547340 -0.000282550 0.000941126 20 1 0.000542064 0.000281905 0.000935316 21 1 -0.000136230 0.000000635 0.000095296 22 8 -0.001629976 -0.000628852 0.001202239 23 8 -0.001635258 0.000644315 0.001227681 ------------------------------------------------------------------- Cartesian Forces: Max 0.016206065 RMS 0.005287710 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 = 0.000006430 at pt 34 Maximum DWI gradient std dev = 0.007223529 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.03118 # 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 0.642296 -0.721403 1.441407 2 6 0 0.643643 0.724447 1.440173 3 6 0 1.097122 1.381377 0.344461 4 6 0 2.119433 0.769750 -0.576759 5 6 0 2.118215 -0.772793 -0.575178 6 6 0 1.094359 -1.380965 0.346649 7 1 0 0.125168 -1.234876 2.247261 8 1 0 0.127375 1.240207 2.245133 9 1 0 0.911199 2.444586 0.202145 10 1 0 0.906704 -2.444150 0.206292 11 1 0 3.109439 -1.131860 -0.215861 12 1 0 2.025510 -1.160244 -1.605975 13 1 0 3.111500 1.127995 -0.218978 14 1 0 2.026517 1.155237 -1.608283 15 6 0 -2.371713 0.000938 0.327439 16 6 0 -0.651196 -0.679391 -1.022727 17 6 0 -0.650856 0.677748 -1.024068 18 1 0 -2.201335 0.001950 1.411755 19 1 0 -0.208251 -1.441660 -1.629055 20 1 0 -0.206778 1.438765 -1.631084 21 1 0 -3.417571 0.000967 -0.003646 22 8 0 -1.715124 -1.166154 -0.243087 23 8 0 -1.714372 1.166567 -0.245304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445851 0.000000 3 C 2.414920 1.355649 0.000000 4 C 2.911780 2.499604 1.505939 0.000000 5 C 2.499518 2.911654 2.555155 1.542545 0.000000 6 C 1.355683 2.414891 2.762344 2.555198 1.505962 7 H 1.086498 2.181549 3.377887 3.996337 3.485961 8 H 2.181520 1.086509 2.138432 3.486071 3.996219 9 H 3.410507 2.136159 1.088685 2.207169 3.523159 10 H 2.136183 3.410524 3.832755 3.523214 2.207235 11 H 3.000301 3.502638 3.267987 2.174047 1.113806 12 H 3.375263 3.839353 3.335557 2.189289 1.105104 13 H 3.503444 3.000991 2.106984 1.113797 2.174049 14 H 3.839069 3.375056 2.174425 1.105114 2.189295 15 C 3.293471 3.294543 3.733460 4.645324 4.644656 16 C 2.783315 3.116608 3.028628 3.158367 2.806895 17 C 3.115835 2.783952 2.328818 2.807678 3.158057 18 H 2.934341 2.935424 3.731187 4.817960 4.817328 19 H 3.266487 3.852000 3.683518 3.378724 2.640167 20 H 3.850643 3.265897 2.367748 2.640160 3.378094 21 H 4.369499 4.370526 4.733833 5.619422 5.618744 22 O 2.931339 3.459988 3.839773 4.308467 3.867752 23 O 3.458801 2.931986 2.880706 3.868512 4.307976 6 7 8 9 10 6 C 0.000000 7 H 2.138457 0.000000 8 H 3.377845 2.475084 0.000000 9 H 3.832658 4.282380 2.497740 0.000000 10 H 1.088704 2.497739 4.282372 4.888740 0.000000 11 H 2.106898 3.870847 4.536066 4.218762 2.598530 12 H 2.174512 4.297011 4.918954 4.183992 2.486856 13 H 3.268589 4.536923 3.871619 2.598477 4.219265 14 H 3.335116 4.918637 4.296833 2.486766 4.183569 15 C 3.731444 3.383396 3.385081 4.094462 4.091595 16 C 2.326877 3.406483 3.869100 3.701435 2.655544 17 C 3.027035 3.868066 3.407297 2.658069 3.699463 18 H 3.729411 2.764133 2.765988 4.137329 4.134786 19 H 2.367252 3.896121 4.723810 4.439523 2.369939 20 H 3.681747 4.722299 3.895656 2.371134 4.437660 21 H 4.731803 4.375488 4.377141 4.975126 4.972125 22 O 2.878737 3.097294 3.921302 4.487009 2.951135 23 O 3.837876 3.919658 3.098344 2.954178 4.484558 11 12 13 14 15 11 H 0.000000 12 H 1.762988 0.000000 13 H 2.259858 2.887763 0.000000 14 H 2.888317 2.315482 1.762981 0.000000 15 C 5.623294 4.941863 5.624451 4.942049 0.000000 16 C 3.872743 2.781394 4.250946 3.298315 2.290410 17 C 4.250612 3.298449 3.873786 2.781660 2.290413 18 H 5.669125 5.321993 5.670404 5.322164 1.097620 19 H 3.619414 2.251536 4.428565 3.426148 3.254155 20 H 4.428123 3.426163 3.619612 2.251337 3.254244 21 H 6.627986 5.791633 6.629128 5.791830 1.097013 22 O 4.824762 3.981186 5.344156 4.610043 1.455580 23 O 5.343481 4.610010 4.826098 3.981468 1.455618 16 17 18 19 20 16 C 0.000000 17 C 1.357140 0.000000 18 H 2.965445 2.965454 0.000000 19 H 1.069994 2.248065 3.911895 0.000000 20 H 2.248153 1.069963 3.911721 2.880426 0.000000 21 H 3.025599 3.025559 1.866170 3.875934 3.876211 22 O 1.405959 2.267724 2.083116 2.065788 3.314702 23 O 2.267662 1.405874 2.083101 3.314515 2.065748 21 22 23 21 H 0.000000 22 O 2.077939 0.000000 23 O 2.077958 2.332722 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214256 1.0609837 0.9778514 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7221165488 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.191359489663E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.49D-08 NDo= 72 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 0.000613605 -0.002158130 -0.000191282 2 6 0.000613150 0.002159862 -0.000203631 3 6 0.016092888 0.005971024 0.012321872 4 6 0.001101750 0.000137129 0.001191125 5 6 0.001114971 -0.000137125 0.001193391 6 6 0.016152366 -0.005993479 0.012387910 7 1 -0.000837668 0.000206325 -0.000357485 8 1 -0.000836110 -0.000204137 -0.000357136 9 1 0.001304293 0.000457331 0.000833176 10 1 0.001303908 -0.000457659 0.000834485 11 1 0.000527581 0.000163598 -0.000917478 12 1 -0.000815968 0.000029338 0.000178182 13 1 0.000523417 -0.000164782 -0.000913362 14 1 -0.000813737 -0.000027817 0.000178404 15 6 -0.001654723 0.000007245 0.000894014 16 6 -0.015363376 0.001755785 -0.015414484 17 6 -0.015317327 -0.001760073 -0.015364530 18 1 -0.000067162 -0.000000924 0.000054575 19 1 0.000285966 -0.000232186 0.000650915 20 1 0.000281871 0.000231801 0.000646356 21 1 -0.000152211 0.000000720 0.000113083 22 8 -0.002027044 -0.000565312 0.001108599 23 8 -0.002030441 0.000581463 0.001133301 ------------------------------------------------------------------- Cartesian Forces: Max 0.016152366 RMS 0.005232928 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 = 0.000003884 at pt 34 Maximum DWI gradient std dev = 0.005231725 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28900 # 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 0.642835 -0.723166 1.441282 2 6 0 0.644181 0.726213 1.440037 3 6 0 1.111226 1.386471 0.355240 4 6 0 2.120590 0.769869 -0.575630 5 6 0 2.119383 -0.772912 -0.574048 6 6 0 1.108513 -1.386078 0.357484 7 1 0 0.116693 -1.232931 2.243842 8 1 0 0.118916 1.238285 2.241715 9 1 0 0.925956 2.449514 0.211691 10 1 0 0.921461 -2.449082 0.215854 11 1 0 3.115412 -1.130332 -0.225839 12 1 0 2.016651 -1.159855 -1.604192 13 1 0 3.117427 1.126453 -0.228914 14 1 0 2.017680 1.154864 -1.606497 15 6 0 -2.373206 0.000944 0.328241 16 6 0 -0.664707 -0.677873 -1.036206 17 6 0 -0.664329 0.676226 -1.037504 18 1 0 -2.202033 0.001941 1.412355 19 1 0 -0.206083 -1.444563 -1.624119 20 1 0 -0.204651 1.441659 -1.626187 21 1 0 -3.419255 0.000975 -0.002356 22 8 0 -1.716591 -1.166508 -0.242397 23 8 0 -1.715841 1.166931 -0.244599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449380 0.000000 3 C 2.418562 1.353092 0.000000 4 C 2.912189 2.498920 1.505168 0.000000 5 C 2.498844 2.912067 2.557907 1.542782 0.000000 6 C 1.353117 2.418532 2.772551 2.557949 1.505185 7 H 1.086641 2.182336 3.378932 3.997028 3.487533 8 H 2.182309 1.086650 2.136686 3.487627 3.996911 9 H 3.414373 2.134947 1.088573 2.206407 3.525008 10 H 2.134969 3.414382 3.842773 3.525053 2.206470 11 H 3.009769 3.511250 3.269359 2.173197 1.114034 12 H 3.369418 3.835135 3.338105 2.189196 1.105205 13 H 3.512015 3.010405 2.105633 1.114024 2.173199 14 H 3.834860 3.369215 2.173410 1.105214 2.189204 15 C 3.295405 3.296472 3.749891 4.647841 4.647186 16 C 2.801724 3.133117 3.058034 3.172690 2.823788 17 C 3.132308 2.802304 2.365751 2.824512 3.172357 18 H 2.935965 2.937051 3.743274 4.819426 4.818800 19 H 3.261557 3.850229 3.697014 3.378822 2.638476 20 H 3.848904 3.260998 2.379208 2.638506 3.378233 21 H 4.371389 4.372411 4.751077 5.622252 5.621587 22 O 2.932272 3.462112 3.856348 4.310980 3.870350 23 O 3.460926 2.932905 2.898329 3.871103 4.310507 6 7 8 9 10 6 C 0.000000 7 H 2.136705 0.000000 8 H 3.378891 2.471218 0.000000 9 H 3.842700 4.283100 2.497876 0.000000 10 H 1.088589 2.497881 4.283090 4.898599 0.000000 11 H 2.105543 3.886150 4.547324 4.219057 2.597617 12 H 2.173491 4.292150 4.913601 4.185044 2.484777 13 H 3.269925 4.548145 3.886848 2.597531 4.219542 14 H 3.337692 4.913291 4.291969 2.484711 4.184625 15 C 3.747940 3.375140 3.376842 4.110176 4.107321 16 C 2.363944 3.417219 3.876917 3.723977 2.687148 17 C 3.056478 3.875836 3.417990 2.689618 3.721987 18 H 3.741532 2.755498 2.757388 4.149280 4.146727 19 H 2.378725 3.887170 4.716775 4.451465 2.380318 20 H 3.695328 4.715275 3.886737 2.381562 4.449619 21 H 4.749114 4.367019 4.368689 4.992196 4.989209 22 O 2.896426 3.089778 3.914451 4.501651 2.968890 23 O 3.854521 3.912781 3.090822 2.971920 4.499214 11 12 13 14 15 11 H 0.000000 12 H 1.762954 0.000000 13 H 2.256787 2.886226 0.000000 14 H 2.886754 2.314721 1.762948 0.000000 15 C 5.631315 4.934835 5.632428 4.935040 0.000000 16 C 3.892391 2.782911 4.267534 3.298387 2.289427 17 C 4.267188 3.298482 3.893353 2.783167 2.289438 18 H 5.678110 5.314755 5.679344 5.314948 1.097544 19 H 3.617492 2.240982 4.427464 3.420885 3.255399 20 H 4.427068 3.420898 3.617724 2.240847 3.255469 21 H 6.635636 5.784676 6.636734 5.784893 1.097047 22 O 4.832166 3.973868 5.350288 4.603728 1.455924 23 O 5.349651 4.603686 4.833463 3.974178 1.455953 16 17 18 19 20 16 C 0.000000 17 C 1.354100 0.000000 18 H 2.970011 2.970017 0.000000 19 H 1.069482 2.247633 3.911057 0.000000 20 H 2.247698 1.069458 3.910890 2.886223 0.000000 21 H 3.019473 3.019455 1.866290 3.878682 3.878927 22 O 1.405474 2.266080 2.083058 2.065939 3.317133 23 O 2.266016 1.405406 2.083046 3.316978 2.065903 21 22 23 21 H 0.000000 22 O 2.078389 0.000000 23 O 2.078402 2.333440 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135264 1.0557368 0.9738199 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3166839735 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.224222874601E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 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 0.000545246 -0.001627593 0.000034766 2 6 0.000542812 0.001630420 0.000023145 3 6 0.015495973 0.005458644 0.011666315 4 6 0.001515145 0.000153432 0.001345115 5 6 0.001529383 -0.000154156 0.001347934 6 6 0.015550064 -0.005479063 0.011726027 7 1 -0.000733524 0.000177853 -0.000319304 8 1 -0.000732249 -0.000175822 -0.000319029 9 1 0.001478465 0.000480866 0.000966033 10 1 0.001478781 -0.000481550 0.000967912 11 1 0.000549469 0.000140729 -0.000975565 12 1 -0.000851688 0.000049498 0.000197936 13 1 0.000545405 -0.000142010 -0.000971627 14 1 -0.000849631 -0.000047995 0.000198105 15 6 -0.001698088 0.000006499 0.000910597 16 6 -0.014794984 0.001202931 -0.014810351 17 6 -0.014755732 -0.001208480 -0.014765408 18 1 -0.000065082 -0.000000859 0.000055422 19 1 0.000037722 -0.000177948 0.000361904 20 1 0.000034608 0.000177741 0.000358410 21 1 -0.000162896 0.000000789 0.000130383 22 8 -0.002329054 -0.000461821 0.000923700 23 8 -0.002330144 0.000477894 0.000947580 ------------------------------------------------------------------- Cartesian Forces: Max 0.015550064 RMS 0.005015484 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 = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922327 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54683 # 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 0.643339 -0.724542 1.441346 2 6 0 0.644682 0.727591 1.440091 3 6 0 1.125318 1.391266 0.365829 4 6 0 2.122148 0.769997 -0.574330 5 6 0 2.120956 -0.773041 -0.572744 6 6 0 1.122653 -1.390891 0.368126 7 1 0 0.109051 -1.231202 2.240685 8 1 0 0.111287 1.236577 2.238560 9 1 0 0.943025 2.454817 0.222926 10 1 0 0.938536 -2.454392 0.227112 11 1 0 3.121810 -1.129043 -0.236706 12 1 0 2.007127 -1.159260 -1.602154 13 1 0 3.123780 1.125149 -0.239741 14 1 0 2.008178 1.154284 -1.604456 15 6 0 -2.374794 0.000950 0.329089 16 6 0 -0.678206 -0.676778 -1.049623 17 6 0 -0.677795 0.675126 -1.050882 18 1 0 -2.202702 0.001932 1.412978 19 1 0 -0.206489 -1.446813 -1.621816 20 1 0 -0.205089 1.443902 -1.623916 21 1 0 -3.421114 0.000984 -0.000811 22 8 0 -1.718313 -1.166799 -0.241825 23 8 0 -1.717562 1.167233 -0.244010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452134 0.000000 3 C 2.421917 1.351116 0.000000 4 C 2.912640 2.498519 1.504508 0.000000 5 C 2.498452 2.912523 2.560555 1.543039 0.000000 6 C 1.351135 2.421886 2.782160 2.560596 1.504521 7 H 1.086790 2.182825 3.380122 3.997708 3.488991 8 H 2.182800 1.086798 2.135254 3.489070 3.997595 9 H 3.417993 2.133965 1.088481 2.205576 3.526992 10 H 2.133984 3.417995 3.852690 3.527029 2.205636 11 H 3.020315 3.520640 3.271237 2.172479 1.114168 12 H 3.363301 3.830368 3.340020 2.188992 1.105354 13 H 3.521363 3.020896 2.105085 1.114158 2.172480 14 H 3.830102 3.363102 2.172010 1.105362 2.189001 15 C 3.297359 3.298418 3.766313 4.650816 4.650175 16 C 2.820228 3.149756 3.087558 3.187640 2.841124 17 C 3.148915 2.820752 2.402321 2.841793 3.187289 18 H 2.937433 2.938522 3.755328 4.821167 4.820549 19 H 3.259884 3.850688 3.712026 3.381423 2.640363 20 H 3.849391 3.259348 2.394127 2.640420 3.380870 21 H 4.373326 4.374341 4.768371 5.625661 5.625012 22 O 2.933608 3.464289 3.872877 4.314033 3.873569 23 O 3.463104 2.934225 2.916173 3.874311 4.313577 6 7 8 9 10 6 C 0.000000 7 H 2.135268 0.000000 8 H 3.380085 2.467781 0.000000 9 H 3.852638 4.284110 2.497734 0.000000 10 H 1.088494 2.497743 4.284101 4.909213 0.000000 11 H 2.104998 3.901875 4.559205 4.219291 2.595836 12 H 2.172085 4.286641 4.907681 4.186261 2.483036 13 H 3.271768 4.559989 3.902500 2.595721 4.219758 14 H 3.339633 4.907376 4.286460 2.482994 4.185847 15 C 3.764423 3.367771 3.369488 4.128032 4.125198 16 C 2.400638 3.428307 3.885405 3.748954 2.720996 17 C 3.086037 3.884280 3.429038 2.723406 3.746956 18 H 3.753619 2.747712 2.749632 4.162747 4.160190 19 H 2.393661 3.881362 4.712119 4.466225 2.396838 20 H 3.710416 4.710628 3.880953 2.398112 4.464402 21 H 4.766472 4.359433 4.361116 5.011693 5.008730 22 O 2.914334 3.083223 3.908448 4.518275 2.989422 23 O 3.871116 3.906753 3.084259 2.992428 4.515860 11 12 13 14 15 11 H 0.000000 12 H 1.762918 0.000000 13 H 2.254195 2.884720 0.000000 14 H 2.885221 2.313545 1.762913 0.000000 15 C 5.640006 4.927171 5.641073 4.927394 0.000000 16 C 3.912225 2.783720 4.284618 3.298074 2.288792 17 C 4.284263 3.298133 3.913112 2.783970 2.288807 18 H 5.687793 5.306793 5.688981 5.307008 1.097466 19 H 3.618989 2.232301 4.428973 3.416248 3.256316 20 H 4.428618 3.416259 3.619242 2.232221 3.256372 21 H 6.643980 5.777220 6.645034 5.777456 1.097097 22 O 4.840273 3.966037 5.357134 4.596838 1.456210 23 O 5.356535 4.596786 4.841527 3.966374 1.456233 16 17 18 19 20 16 C 0.000000 17 C 1.351905 0.000000 18 H 2.974750 2.974750 0.000000 19 H 1.069054 2.247381 3.910717 0.000000 20 H 2.247429 1.069035 3.910558 2.890716 0.000000 21 H 3.013787 3.013788 1.866368 3.880411 3.880631 22 O 1.405161 2.264936 2.083012 2.066009 3.319003 23 O 2.264873 1.405107 2.083003 3.318875 2.065977 21 22 23 21 H 0.000000 22 O 2.078783 0.000000 23 O 2.078791 2.334034 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056249 1.0502257 0.9696485 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8900221240 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000106 0.000000 0.000067 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.255557430606E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.86D-08 NDo= 72 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 0.000503433 -0.001208001 0.000176069 2 6 0.000499279 0.001211436 0.000165554 3 6 0.014607519 0.004794683 0.010863115 4 6 0.001842783 0.000150169 0.001433591 5 6 0.001857329 -0.000151576 0.001436727 6 6 0.014655552 -0.004812416 0.010915609 7 1 -0.000618759 0.000147384 -0.000276224 8 1 -0.000617837 -0.000145598 -0.000276033 9 1 0.001587723 0.000476008 0.001052152 10 1 0.001588647 -0.000476967 0.001054447 11 1 0.000544078 0.000109762 -0.000991319 12 1 -0.000854796 0.000065924 0.000214200 13 1 0.000540290 -0.000111092 -0.000987728 14 1 -0.000853003 -0.000064497 0.000214307 15 6 -0.001695953 0.000005697 0.000905560 16 6 -0.013979048 0.000811604 -0.013870276 17 6 -0.013947073 -0.000817793 -0.013831776 18 1 -0.000055731 -0.000000783 0.000054115 19 1 -0.000170623 -0.000129941 0.000108880 20 1 -0.000172964 0.000129809 0.000106274 21 1 -0.000169348 0.000000828 0.000147260 22 8 -0.002546367 -0.000342896 0.000681227 23 8 -0.002545131 0.000358256 0.000704269 ------------------------------------------------------------------- Cartesian Forces: Max 0.014655552 RMS 0.004711653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066403 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.80468 # 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 0.643838 -0.725619 1.441545 2 6 0 0.645177 0.728672 1.440280 3 6 0 1.139370 1.395689 0.376254 4 6 0 2.124089 0.770121 -0.572882 5 6 0 2.122910 -0.773166 -0.571293 6 6 0 1.136749 -1.395330 0.378600 7 1 0 0.102284 -1.229702 2.237816 8 1 0 0.104530 1.235096 2.235691 9 1 0 0.962143 2.460329 0.235645 10 1 0 0.957668 -2.459915 0.239860 11 1 0 3.128486 -1.128060 -0.248254 12 1 0 1.997094 -1.158477 -1.599850 13 1 0 3.130411 1.124148 -0.251250 14 1 0 1.998164 1.153516 -1.602148 15 6 0 -2.376467 0.000955 0.329982 16 6 0 -0.691692 -0.675982 -1.062892 17 6 0 -0.691253 0.674324 -1.064116 18 1 0 -2.203267 0.001923 1.413615 19 1 0 -0.209216 -1.448510 -1.621941 20 1 0 -0.207843 1.445595 -1.624067 21 1 0 -3.423150 0.000994 0.001032 22 8 0 -1.720284 -1.167021 -0.241409 23 8 0 -1.719532 1.167466 -0.243578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454292 0.000000 3 C 2.424941 1.349551 0.000000 4 C 2.913124 2.498344 1.503950 0.000000 5 C 2.498286 2.913013 2.563032 1.543288 0.000000 6 C 1.349566 2.424911 2.791021 2.563071 1.503961 7 H 1.086935 2.183123 3.381366 3.998376 3.490337 8 H 2.183100 1.086942 2.134054 3.490402 3.998267 9 H 3.421370 2.133131 1.088411 2.204685 3.529025 10 H 2.133148 3.421366 3.862292 3.529053 2.204741 11 H 3.031642 3.530641 3.273515 2.171931 1.114220 12 H 3.356896 3.825101 3.341323 2.188670 1.105541 13 H 3.531322 3.032172 2.105170 1.114211 2.171931 14 H 3.824842 3.356701 2.170312 1.105549 2.188681 15 C 3.299352 3.300403 3.782661 4.654222 4.653596 16 C 2.838716 3.166408 3.117010 3.203115 2.858864 17 C 3.165540 2.839189 2.438485 2.859482 3.202751 18 H 2.938725 2.939813 3.767216 4.823101 4.822492 19 H 3.261169 3.853221 3.728396 3.386320 2.645518 20 H 3.851948 3.260651 2.412210 2.645593 3.385800 21 H 4.375321 4.376326 4.785661 5.629636 5.629003 22 O 2.935344 3.466574 3.889294 4.317591 3.877381 23 O 3.465390 2.935943 2.934211 3.878111 4.317153 6 7 8 9 10 6 C 0.000000 7 H 2.134066 0.000000 8 H 3.381332 2.464800 0.000000 9 H 3.862257 4.285367 2.497374 0.000000 10 H 1.088421 2.497386 4.285358 4.920247 0.000000 11 H 2.105087 3.917751 4.571520 4.219447 2.593173 12 H 2.170381 4.280544 4.901261 4.187591 2.481669 13 H 3.274014 4.572265 3.918309 2.593035 4.219894 14 H 3.340960 4.900961 4.280364 2.481650 4.187184 15 C 3.780828 3.361332 3.363060 4.147738 4.144931 16 C 2.436916 3.439720 3.894463 3.775952 2.756803 17 C 3.115524 3.893298 3.440415 2.759150 3.773956 18 H 3.765538 2.740761 2.742708 4.177462 4.174907 19 H 2.411766 3.878484 4.709725 4.483495 2.418855 20 H 3.726856 4.708240 3.878094 2.420141 4.481701 21 H 4.783823 4.352758 4.354450 5.033306 5.030375 22 O 2.932435 3.077700 3.903349 4.536591 3.012411 23 O 3.887592 3.901633 3.078725 3.015381 4.534203 11 12 13 14 15 11 H 0.000000 12 H 1.762891 0.000000 13 H 2.252210 2.883314 0.000000 14 H 2.883790 2.311994 1.762887 0.000000 15 C 5.649206 4.919001 5.650229 4.919240 0.000000 16 C 3.932146 2.784007 4.302058 3.297452 2.288407 17 C 4.301700 3.297481 3.932964 2.784254 2.288423 18 H 5.697916 5.298162 5.699059 5.298397 1.097387 19 H 3.623529 2.225402 4.432885 3.412251 3.256982 20 H 4.432566 3.412260 3.623795 2.225367 3.257026 21 H 6.652882 5.769423 6.653892 5.769675 1.097158 22 O 4.848931 3.957819 5.364586 4.589483 1.456445 23 O 5.364022 4.589422 4.850142 3.958178 1.456462 16 17 18 19 20 16 C 0.000000 17 C 1.350307 0.000000 18 H 2.979513 2.979506 0.000000 19 H 1.068700 2.247210 3.910830 0.000000 20 H 2.247246 1.068685 3.910679 2.894106 0.000000 21 H 3.008504 3.008518 1.866415 3.881299 3.881497 22 O 1.404974 2.264134 2.082980 2.066018 3.320388 23 O 2.264074 1.404930 2.082973 3.320282 2.065989 21 22 23 21 H 0.000000 22 O 2.079132 0.000000 23 O 2.079137 2.334488 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978421 1.0444891 0.9653651 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4482013748 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000114 0.000000 0.000048 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.284984223697E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.21D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 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 0.000486840 -0.000889974 0.000261141 2 6 0.000481295 0.000893665 0.000251867 3 6 0.013584104 0.004084262 0.010002048 4 6 0.002080945 0.000133193 0.001465118 5 6 0.002095195 -0.000135154 0.001468361 6 6 0.013626082 -0.004099160 0.010047252 7 1 -0.000506334 0.000117867 -0.000232675 8 1 -0.000505791 -0.000116367 -0.000232580 9 1 0.001637228 0.000448745 0.001094597 10 1 0.001638629 -0.000449876 0.001097147 11 1 0.000519772 0.000077617 -0.000973337 12 1 -0.000831318 0.000077391 0.000226775 13 1 0.000516364 -0.000078952 -0.000970205 14 1 -0.000829843 -0.000076079 0.000226820 15 6 -0.001660067 0.000004928 0.000886634 16 6 -0.013044876 0.000545121 -0.012759295 17 6 -0.013019768 -0.000551415 -0.012727681 18 1 -0.000040235 -0.000000710 0.000051195 19 1 -0.000330998 -0.000091710 -0.000093487 20 1 -0.000332759 0.000091586 -0.000095405 21 1 -0.000172434 0.000000844 0.000163697 22 8 -0.002697690 -0.000227920 0.000409927 23 8 -0.002694340 0.000242097 0.000432085 ------------------------------------------------------------------- Cartesian Forces: Max 0.013626082 RMS 0.004368214 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 = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002549043 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.06253 # 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 0.644364 -0.726465 1.441847 2 6 0 0.645696 0.729523 1.440572 3 6 0 1.153371 1.399696 0.386531 4 6 0 2.126387 0.770230 -0.571311 5 6 0 2.125223 -0.773277 -0.569719 6 6 0 1.150793 -1.399352 0.388921 7 1 0 0.096395 -1.228432 2.235246 8 1 0 0.098646 1.233844 2.233121 9 1 0 0.983014 2.465888 0.249623 10 1 0 0.978559 -2.465488 0.253871 11 1 0 3.135321 -1.127399 -0.260283 12 1 0 1.986716 -1.157537 -1.597270 13 1 0 3.137202 1.123470 -0.263244 14 1 0 1.987803 1.152591 -1.599567 15 6 0 -2.378216 0.000960 0.330919 16 6 0 -0.705168 -0.675397 -1.075950 17 6 0 -0.704705 0.673733 -1.077143 18 1 0 -2.203646 0.001914 1.414253 19 1 0 -0.213988 -1.449762 -1.624221 20 1 0 -0.212636 1.446842 -1.626367 21 1 0 -3.425364 0.001005 0.003224 22 8 0 -1.722508 -1.167173 -0.241184 23 8 0 -1.721752 1.167629 -0.243334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455989 0.000000 3 C 2.427620 1.348284 0.000000 4 C 2.913639 2.498355 1.503479 0.000000 5 C 2.498306 2.913534 2.565292 1.543508 0.000000 6 C 1.348295 2.427591 2.799049 2.565329 1.503488 7 H 1.087071 2.183306 3.382602 3.999035 3.491581 8 H 2.183285 1.087077 2.133037 3.491634 3.998933 9 H 3.424500 2.132395 1.088362 2.203745 3.531028 10 H 2.132410 3.424493 3.871408 3.531049 2.203796 11 H 3.043494 3.541087 3.276080 2.171562 1.114204 12 H 3.350218 3.819400 3.342060 2.188238 1.105758 13 H 3.541728 3.043976 2.105729 1.114196 2.171561 14 H 3.819146 3.350027 2.168392 1.105764 2.188250 15 C 3.301409 3.302451 3.798903 4.658030 4.657420 16 C 2.857121 3.183004 3.146272 3.219037 2.876971 17 C 3.182114 2.857549 2.474229 2.877543 3.218665 18 H 2.939806 2.940894 3.778832 4.825138 4.824539 19 H 3.265072 3.857628 3.745958 3.393278 2.653585 20 H 3.856377 3.264567 2.433096 2.653672 3.392789 21 H 4.377389 4.378383 4.802924 5.634158 5.633542 22 O 2.937498 3.469027 3.905575 4.321632 3.881768 23 O 3.467843 2.938076 2.952443 3.882482 4.321211 6 7 8 9 10 6 C 0.000000 7 H 2.133046 0.000000 8 H 3.382573 2.462278 0.000000 9 H 3.871387 4.286816 2.496859 0.000000 10 H 1.088370 2.496872 4.286809 4.931380 0.000000 11 H 2.105653 3.933566 4.584095 4.219496 2.589683 12 H 2.168455 4.273935 4.894426 4.188991 2.480693 13 H 3.276548 4.584801 3.934062 2.589527 4.219925 14 H 3.341718 4.894127 4.273758 2.480697 4.188591 15 C 3.797123 3.355826 3.357561 4.168975 4.166203 16 C 2.472761 3.451430 3.904006 3.804574 2.794241 17 C 3.144820 3.902808 3.452092 2.796521 3.802589 18 H 3.777183 2.734588 2.736556 4.193129 4.190583 19 H 2.432675 3.878248 4.709412 4.502935 2.445628 20 H 3.744481 4.707934 3.877874 2.446911 4.501174 21 H 4.801143 4.346978 4.348675 5.056695 5.053805 22 O 2.950728 3.073250 3.899187 4.556301 3.037509 23 O 3.903928 3.897452 3.074258 3.040435 4.553947 11 12 13 14 15 11 H 0.000000 12 H 1.762877 0.000000 13 H 2.250872 2.882054 0.000000 14 H 2.882505 2.310129 1.762875 0.000000 15 C 5.658782 4.910465 5.659762 4.910718 0.000000 16 C 3.952085 2.783967 4.319748 3.296636 2.288194 17 C 4.319390 3.296638 3.952840 2.784211 2.288210 18 H 5.708238 5.288926 5.709338 5.289179 1.097310 19 H 3.630718 2.220185 4.438948 3.408919 3.257461 20 H 4.438662 3.408927 3.630990 2.220187 3.257496 21 H 6.662231 5.761459 6.663198 5.761724 1.097225 22 O 4.858029 3.949355 5.372552 4.581802 1.456637 23 O 5.372020 4.581733 4.859196 3.949733 1.456650 16 17 18 19 20 16 C 0.000000 17 C 1.349131 0.000000 18 H 2.984175 2.984162 0.000000 19 H 1.068410 2.247071 3.911321 0.000000 20 H 2.247098 1.068399 3.911177 2.896606 0.000000 21 H 3.003598 3.003622 1.866440 3.881525 3.881705 22 O 1.404869 2.263556 2.082962 2.065982 3.321373 23 O 2.263501 1.404833 2.082957 3.321286 2.065955 21 22 23 21 H 0.000000 22 O 2.079446 0.000000 23 O 2.079446 2.334803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902585 1.0385557 0.9609868 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9957539025 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000123 0.000000 0.000035 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.312328484142E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.45D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.76D-08 NDo= 72 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 0.000493558 -0.000654036 0.000312380 2 6 0.000486968 0.000657735 0.000304326 3 6 0.012517968 0.003393842 0.009134936 4 6 0.002237235 0.000109067 0.001451712 5 6 0.002250741 -0.000111416 0.001454913 6 6 0.012554265 -0.003406076 0.009173261 7 1 -0.000403501 0.000091143 -0.000191618 8 1 -0.000403324 -0.000089932 -0.000191633 9 1 0.001635493 0.000405650 0.001099668 10 1 0.001637238 -0.000406849 0.001102331 11 1 0.000484028 0.000049029 -0.000930395 12 1 -0.000787441 0.000083606 0.000235543 13 1 0.000481041 -0.000050329 -0.000927771 14 1 -0.000786305 -0.000082426 0.000235536 15 6 -0.001599303 0.000004251 0.000859120 16 6 -0.012067278 0.000366552 -0.011585667 17 6 -0.012048210 -0.000372549 -0.011560738 18 1 -0.000020146 -0.000000644 0.000047117 19 1 -0.000445305 -0.000063311 -0.000243290 20 1 -0.000446646 0.000063158 -0.000244710 21 1 -0.000172851 0.000000839 0.000179628 22 8 -0.002801675 -0.000129324 0.000132075 23 8 -0.002796550 0.000142020 0.000153276 ------------------------------------------------------------------- Cartesian Forces: Max 0.012554265 RMS 0.004013607 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002304858 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.32040 # 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 0.644950 -0.727133 1.442234 2 6 0 0.646274 0.730195 1.440951 3 6 0 1.167325 1.403270 0.396672 4 6 0 2.129019 0.770317 -0.569640 5 6 0 2.127871 -0.773367 -0.568044 6 6 0 1.164786 -1.402939 0.399102 7 1 0 0.091358 -1.227385 2.232976 8 1 0 0.093609 1.232812 2.230849 9 1 0 1.005331 2.471350 0.264632 10 1 0 1.000901 -2.470965 0.268916 11 1 0 3.142231 -1.127045 -0.272610 12 1 0 1.976157 -1.156480 -1.594412 13 1 0 3.144071 1.123096 -0.275540 14 1 0 1.977257 1.151548 -1.596707 15 6 0 -2.380034 0.000965 0.331902 16 6 0 -0.718638 -0.674963 -1.088755 17 6 0 -0.718156 0.673291 -1.089923 18 1 0 -2.203757 0.001906 1.414884 19 1 0 -0.220534 -1.450668 -1.628357 20 1 0 -0.219199 1.447744 -1.630519 21 1 0 -3.427758 0.001016 0.005819 22 8 0 -1.724996 -1.167261 -0.241178 23 8 0 -1.724236 1.167728 -0.243311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457329 0.000000 3 C 2.429957 1.347235 0.000000 4 C 2.914182 2.498523 1.503078 0.000000 5 C 2.498482 2.914085 2.567308 1.543685 0.000000 6 C 1.347244 2.429931 2.806211 2.567343 1.503085 7 H 1.087193 2.183428 3.383795 3.999692 3.492740 8 H 2.183409 1.087199 2.132165 3.492783 3.999597 9 H 3.427378 2.131729 1.088334 2.202771 3.532936 10 H 2.131742 3.427368 3.879911 3.532950 2.202817 11 H 3.055656 3.551821 3.278824 2.171360 1.114135 12 H 3.343302 3.813340 3.342296 2.187709 1.105994 13 H 3.552422 3.056093 2.106630 1.114127 2.171358 14 H 3.813089 3.343115 2.166313 1.106000 2.187723 15 C 3.303557 3.304588 3.815024 4.662214 4.661620 16 C 2.875413 3.199510 3.175280 3.235347 2.895417 17 C 3.198604 2.875801 2.509556 2.895948 3.234972 18 H 2.940642 2.941727 3.790089 4.827188 4.826598 19 H 3.271252 3.863699 3.764552 3.402067 2.664208 20 H 3.862468 3.270757 2.456406 2.664302 3.401606 21 H 4.379548 4.380529 4.820152 5.639215 5.638617 22 O 2.940108 3.471717 3.921735 4.326145 3.886718 23 O 3.470533 2.940661 2.970889 3.887416 4.325740 6 7 8 9 10 6 C 0.000000 7 H 2.132173 0.000000 8 H 3.383770 2.460199 0.000000 9 H 3.879900 4.288400 2.496242 0.000000 10 H 1.088341 2.496255 4.288394 4.942319 0.000000 11 H 2.106562 3.949159 4.596773 4.219409 2.585472 12 H 2.166371 4.266895 4.887261 4.190430 2.480118 13 H 3.279263 4.597442 3.949600 2.585301 4.219821 14 H 3.341971 4.886964 4.266722 2.480141 4.190038 15 C 3.813294 3.351225 3.352963 4.191423 4.188690 16 C 2.508178 3.463404 3.913965 3.834451 2.832969 17 C 3.173862 3.912741 3.464037 2.835180 3.832486 18 H 3.788467 2.729099 2.731084 4.209452 4.206919 19 H 2.456009 3.880338 4.710968 4.524199 2.476399 20 H 3.763134 4.709497 3.879976 2.477669 4.522475 21 H 4.818425 4.342047 4.343743 5.081517 5.078674 22 O 2.969233 3.069886 3.895972 4.577120 3.064369 23 O 3.920136 3.894219 3.070873 3.067242 4.574804 11 12 13 14 15 11 H 0.000000 12 H 1.762883 0.000000 13 H 2.250144 2.880958 0.000000 14 H 2.881386 2.308030 1.762881 0.000000 15 C 5.668620 4.901710 5.669560 4.901975 0.000000 16 C 3.972000 2.783787 4.337610 3.295756 2.288095 17 C 4.337257 3.295739 3.972700 2.784028 2.288110 18 H 5.718545 5.279148 5.719604 5.279416 1.097235 19 H 3.640188 2.216562 4.446903 3.406291 3.257805 20 H 4.446647 3.406300 3.640461 2.216595 3.257833 21 H 6.671941 5.753506 6.672868 5.753781 1.097294 22 O 4.867495 3.940798 5.380961 4.573950 1.456793 23 O 5.380459 4.573874 4.868619 3.941192 1.456804 16 17 18 19 20 16 C 0.000000 17 C 1.348254 0.000000 18 H 2.988635 2.988617 0.000000 19 H 1.068174 2.246940 3.912091 0.000000 20 H 2.246961 1.068166 3.911956 2.898414 0.000000 21 H 2.999061 2.999091 1.866452 3.881263 3.881427 22 O 1.404814 2.263123 2.082956 2.065911 3.322039 23 O 2.263075 1.404783 2.082953 3.321967 2.065888 21 22 23 21 H 0.000000 22 O 2.079730 0.000000 23 O 2.079728 2.334990 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829229 1.0324457 0.9565216 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5358428402 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.337537529753E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=3.59D-08 NDo= 72 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 0.000521837 -0.000480915 0.000344568 2 6 0.000514546 0.000484425 0.000337582 3 6 0.011460929 0.002761252 0.008291559 4 6 0.002324252 0.000083417 0.001406433 5 6 0.002336729 -0.000085963 0.001409482 6 6 0.011492110 -0.002771136 0.008323704 7 1 -0.000313541 0.000068225 -0.000154797 8 1 -0.000313699 -0.000067277 -0.000154918 9 1 0.001592392 0.000353057 0.001074874 10 1 0.001594342 -0.000354243 0.001077523 11 1 0.000442665 0.000026341 -0.000870315 12 1 -0.000729087 0.000084999 0.000240577 13 1 0.000440092 -0.000027575 -0.000868205 14 1 -0.000728280 -0.000083960 0.000240529 15 6 -0.001520733 0.000003658 0.000826749 16 6 -0.011089790 0.000247365 -0.010418007 17 6 -0.011075769 -0.000252795 -0.010399051 18 1 0.000002871 -0.000000584 0.000042270 19 1 -0.000519947 -0.000043186 -0.000345709 20 1 -0.000520993 0.000043012 -0.000346798 21 1 -0.000171167 0.000000825 0.000194915 22 8 -0.002873155 -0.000052886 -0.000136518 23 8 -0.002866603 0.000063945 -0.000116445 ------------------------------------------------------------------- Cartesian Forces: Max 0.011492110 RMS 0.003664651 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002272758 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.57827 # 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 0.645633 -0.727662 1.442701 2 6 0 0.646947 0.730728 1.441410 3 6 0 1.181239 1.406414 0.406686 4 6 0 2.131967 0.770379 -0.567883 5 6 0 2.130833 -0.773432 -0.566284 6 6 0 1.178737 -1.406094 0.409154 7 1 0 0.087129 -1.226546 2.230998 8 1 0 0.089377 1.231985 2.228867 9 1 0 1.028789 2.476589 0.280452 10 1 0 1.024388 -2.476220 0.284776 11 1 0 3.149160 -1.126957 -0.285073 12 1 0 1.965572 -1.155350 -1.591273 13 1 0 3.150963 1.122989 -0.287976 14 1 0 1.966683 1.150431 -1.593568 15 6 0 -2.381912 0.000969 0.332933 16 6 0 -0.732110 -0.674635 -1.101283 17 6 0 -0.731613 0.672958 -1.102430 18 1 0 -2.203518 0.001897 1.415498 19 1 0 -0.228610 -1.451313 -1.634059 20 1 0 -0.227290 1.448385 -1.636236 21 1 0 -3.430337 0.001028 0.008877 22 8 0 -1.727771 -1.167295 -0.241420 23 8 0 -1.727003 1.167771 -0.243534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458391 0.000000 3 C 2.431970 1.346355 0.000000 4 C 2.914749 2.498823 1.502734 0.000000 5 C 2.498787 2.914661 2.569071 1.543812 0.000000 6 C 1.346362 2.431946 2.812511 2.569102 1.502740 7 H 1.087301 2.183522 3.384918 4.000350 3.493826 8 H 2.183505 1.087305 2.131416 3.493861 4.000264 9 H 3.429993 2.131117 1.088325 2.201779 3.534700 10 H 2.131127 3.429983 3.887713 3.534708 2.201820 11 H 3.067946 3.562696 3.281647 2.171300 1.114024 12 H 3.336189 3.806997 3.342103 2.187109 1.106244 13 H 3.563261 3.068344 2.107770 1.114017 2.171297 14 H 3.806748 3.336007 2.164131 1.106249 2.187122 15 C 3.305830 3.306849 3.831025 4.666750 4.666171 16 C 2.893587 3.215918 3.204004 3.252002 2.914177 17 C 3.215001 2.893939 2.544483 2.914673 3.251629 18 H 2.941200 2.942281 3.800914 4.829161 4.828581 19 H 3.279393 3.871228 3.784034 3.412472 2.677057 20 H 3.870016 3.278906 2.481783 2.677156 3.412039 21 H 4.381822 4.382790 4.837354 5.644800 5.644219 22 O 2.943227 3.474721 3.937811 4.331135 3.892234 23 O 3.473536 2.943753 2.989583 3.892913 4.330744 6 7 8 9 10 6 C 0.000000 7 H 2.131422 0.000000 8 H 3.384897 2.458533 0.000000 9 H 3.887709 4.290054 2.495567 0.000000 10 H 1.088330 2.495580 4.290050 4.952813 0.000000 11 H 2.107709 3.964412 4.609423 4.219163 2.580678 12 H 2.164184 4.259504 4.879851 4.191885 2.479937 13 H 3.282061 4.610056 3.964806 2.580497 4.219558 14 H 3.341792 4.879553 4.259335 2.479978 4.191502 15 C 3.829341 3.347478 3.349214 4.214775 4.212085 16 C 2.543185 3.475608 3.924276 3.865252 2.872656 17 C 3.202621 3.923034 3.476216 2.874798 3.863314 18 H 3.799318 2.724184 2.726179 4.226137 4.223621 19 H 2.481408 3.884440 4.714170 4.546957 2.510451 20 H 3.782669 4.712707 3.884087 2.511699 4.545273 21 H 4.835677 4.337894 4.339584 5.107441 5.104650 22 O 2.987985 3.067608 3.893698 4.598789 3.092659 23 O 3.936256 3.891933 3.068571 3.095473 4.596514 11 12 13 14 15 11 H 0.000000 12 H 1.762908 0.000000 13 H 2.249948 2.880028 0.000000 14 H 2.880435 2.305782 1.762907 0.000000 15 C 5.678636 4.892878 5.679538 4.893152 0.000000 16 C 3.991873 2.783643 4.355591 3.294950 2.288069 17 C 4.355245 3.294917 3.992525 2.783881 2.288083 18 H 5.728649 5.268891 5.729671 5.269173 1.097166 19 H 3.651616 2.214466 4.456509 3.404411 3.258049 20 H 4.456281 3.404423 3.651887 2.214523 3.258072 21 H 6.681956 5.745739 6.682845 5.746022 1.097364 22 O 4.877293 3.932306 5.389768 4.566086 1.456922 23 O 5.389292 4.566005 4.878374 3.932710 1.456930 16 17 18 19 20 16 C 0.000000 17 C 1.347594 0.000000 18 H 2.992812 2.992790 0.000000 19 H 1.067984 2.246812 3.913039 0.000000 20 H 2.246827 1.067978 3.912913 2.899698 0.000000 21 H 2.994896 2.994929 1.866459 3.880668 3.880817 22 O 1.404784 2.262786 2.082960 2.065815 3.322459 23 O 2.262744 1.404758 2.082958 3.322400 2.065794 21 22 23 21 H 0.000000 22 O 2.079990 0.000000 23 O 2.079987 2.335067 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758616 1.0261716 0.9519702 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0704994976 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000145 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.360633004202E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 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 0.000569694 -0.000354474 0.000366706 2 6 0.000562009 0.000357667 0.000360626 3 6 0.010440272 0.002204801 0.007487896 4 6 0.002355853 0.000060151 0.001341626 5 6 0.002367161 -0.000062734 0.001344498 6 6 0.010466954 -0.002212712 0.007514646 7 1 -0.000237118 0.000049471 -0.000122912 8 1 -0.000237550 -0.000048759 -0.000123144 9 1 0.001517861 0.000296495 0.001027636 10 1 0.001519912 -0.000297607 0.001030181 11 1 0.000399750 0.000010013 -0.000799534 12 1 -0.000661555 0.000082492 0.000242092 13 1 0.000397566 -0.000011152 -0.000797896 14 1 -0.000661051 -0.000081584 0.000242015 15 6 -0.001430278 0.000003179 0.000792204 16 6 -0.010138109 0.000167538 -0.009297696 17 6 -0.010128124 -0.000172255 -0.009283809 18 1 0.000027248 -0.000000534 0.000036943 19 1 -0.000562627 -0.000029361 -0.000409011 20 1 -0.000563480 0.000029159 -0.000409887 21 1 -0.000167811 0.000000802 0.000209362 22 8 -0.002922077 0.000000768 -0.000385673 23 8 -0.002914499 0.000008636 -0.000366868 ------------------------------------------------------------------- Cartesian Forces: Max 0.010466954 RMS 0.003330846 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002389125 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.83615 # 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 0.646456 -0.728080 1.443250 2 6 0 0.647760 0.731151 1.441950 3 6 0 1.195120 1.409143 0.416580 4 6 0 2.135215 0.770416 -0.566051 5 6 0 2.134096 -0.773472 -0.564448 6 6 0 1.192653 -1.408833 0.419082 7 1 0 0.083663 -1.225892 2.229297 8 1 0 0.085902 1.231342 2.227161 9 1 0 1.053093 2.481507 0.296878 10 1 0 1.048725 -2.481155 0.301243 11 1 0 3.156077 -1.127083 -0.297527 12 1 0 1.955109 -1.154185 -1.587855 13 1 0 3.157844 1.123096 -0.300407 14 1 0 1.956225 1.149278 -1.590150 15 6 0 -2.383841 0.000973 0.334016 16 6 0 -0.745590 -0.674387 -1.113519 17 6 0 -0.745080 0.672703 -1.114650 18 1 0 -2.202849 0.001889 1.416086 19 1 0 -0.238004 -1.451763 -1.641065 20 1 0 -0.236698 1.448831 -1.643257 21 1 0 -3.433105 0.001042 0.012461 22 8 0 -1.730857 -1.167287 -0.241932 23 8 0 -1.730081 1.167772 -0.244027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459232 0.000000 3 C 2.433681 1.345608 0.000000 4 C 2.915336 2.499227 1.502436 0.000000 5 C 2.499196 2.915256 2.570583 1.543889 0.000000 6 C 1.345613 2.433660 2.817978 2.570610 1.502441 7 H 1.087393 2.183606 3.385954 4.001010 3.494849 8 H 2.183592 1.087397 2.130770 3.494878 4.000932 9 H 3.432342 2.130547 1.088331 2.200788 3.536289 10 H 2.130556 3.432330 3.894759 3.536293 2.200825 11 H 3.080212 3.573580 3.284470 2.171352 1.113883 12 H 3.328924 3.800444 3.341555 2.186460 1.106499 13 H 3.574110 3.080577 2.109070 1.113877 2.171348 14 H 3.800195 3.328745 2.161892 1.106504 2.186475 15 C 3.308265 3.309272 3.846910 4.671619 4.671055 16 C 2.911656 3.232241 3.232438 3.268977 2.933238 17 C 3.231319 2.911980 2.579028 2.933702 3.268608 18 H 2.941451 2.942527 3.811243 4.830973 4.830403 19 H 3.289223 3.880036 3.804278 3.424311 2.691847 20 H 3.878844 3.288743 2.508906 2.691949 3.423905 21 H 4.384244 4.385197 4.854537 5.650911 5.650347 22 O 2.946923 3.478123 3.953855 4.336618 3.898328 23 O 3.476937 2.947420 3.008565 3.898988 4.336238 6 7 8 9 10 6 C 0.000000 7 H 2.130775 0.000000 8 H 3.385937 2.457236 0.000000 9 H 3.894760 4.291718 2.494867 0.000000 10 H 1.088335 2.494878 4.291715 4.962665 0.000000 11 H 2.109016 3.979237 4.621926 4.218742 2.575455 12 H 2.161940 4.251835 4.872271 4.193341 2.480136 13 H 3.284861 4.622525 3.979592 2.575268 4.219122 14 H 3.341256 4.871970 4.251671 2.480193 4.192966 15 C 3.845269 3.344527 3.346256 4.238743 4.236100 16 C 2.577802 3.488013 3.934885 3.896684 2.912993 17 C 3.231089 3.933632 3.488597 2.915066 3.894780 18 H 3.809670 2.719724 2.721723 4.242911 4.240415 19 H 2.508551 3.890268 4.718807 4.570905 2.547132 20 H 3.802964 4.717356 3.889923 2.548353 4.569265 21 H 4.852909 4.334442 4.336120 5.134158 5.131422 22 O 3.007024 3.066413 3.892358 4.621081 3.122077 23 O 3.952339 3.890582 3.067345 3.124826 4.618848 11 12 13 14 15 11 H 0.000000 12 H 1.762955 0.000000 13 H 2.250182 2.879254 0.000000 14 H 2.879643 2.303464 1.762954 0.000000 15 C 5.688765 4.884103 5.689633 4.884382 0.000000 16 C 4.011706 2.783697 4.373659 3.294349 2.288086 17 C 4.373323 3.294308 4.012314 2.783932 2.288098 18 H 5.738392 5.258211 5.739380 5.258503 1.097103 19 H 3.664738 2.213849 4.467555 3.403330 3.258221 20 H 4.467354 3.403348 3.665005 2.213926 3.258239 21 H 6.692241 5.738328 6.693094 5.738614 1.097430 22 O 4.887416 3.924031 5.398951 4.558370 1.457030 23 O 5.398497 4.558287 4.888455 3.924442 1.457036 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 H 2.996641 2.996616 0.000000 19 H 1.067830 2.246685 3.914064 0.000000 20 H 2.246697 1.067826 3.913946 2.900596 0.000000 21 H 2.991116 2.991151 1.866465 3.879879 3.880015 22 O 1.404766 2.262511 2.082972 2.065698 3.322694 23 O 2.262475 1.404744 2.082971 3.322646 2.065679 21 22 23 21 H 0.000000 22 O 2.080230 0.000000 23 O 2.080225 2.335060 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8690846 1.0197403 0.9473276 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6008694479 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000157 0.000000 0.000031 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.381682647683E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.72D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 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 0.000634405 -0.000262290 0.000384047 2 6 0.000626599 0.000265059 0.000378693 3 6 0.009469090 0.001730213 0.006731366 4 6 0.002345038 0.000041346 0.001267740 5 6 0.002355150 -0.000043824 0.001270430 6 6 0.009491882 -0.001736519 0.006753529 7 1 -0.000173288 0.000034788 -0.000095897 8 1 -0.000173934 -0.000034271 -0.000096228 9 1 0.001421109 0.000240370 0.000964593 10 1 0.001423171 -0.000241359 0.000966968 11 1 0.000357923 -0.000000683 -0.000723017 12 1 -0.000589269 0.000077230 0.000240407 13 1 0.000356077 -0.000000342 -0.000721799 14 1 -0.000589020 -0.000076446 0.000240313 15 6 -0.001332884 0.000002787 0.000757312 16 6 -0.009227519 0.000113720 -0.008248208 17 6 -0.009220651 -0.000117693 -0.008238403 18 1 0.000051632 -0.000000484 0.000031341 19 1 -0.000580720 -0.000019992 -0.000441945 20 1 -0.000581452 0.000019777 -0.000442696 21 1 -0.000163106 0.000000771 0.000222705 22 8 -0.002954229 0.000034225 -0.000609329 23 8 -0.002946003 -0.000026384 -0.000591923 ------------------------------------------------------------------- Cartesian Forces: Max 0.009491882 RMS 0.003017196 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002595443 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.09404 # 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 0.647470 -0.728411 1.443887 2 6 0 0.648762 0.731486 1.442580 3 6 0 1.208971 1.411480 0.426355 4 6 0 2.138753 0.770431 -0.564145 5 6 0 2.137649 -0.773491 -0.562538 6 6 0 1.206536 -1.411180 0.428888 7 1 0 0.080918 -1.225398 2.227860 8 1 0 0.083143 1.230856 2.225717 9 1 0 1.077971 2.486031 0.313722 10 1 0 1.073639 -2.485696 0.318129 11 1 0 3.162968 -1.127375 -0.309839 12 1 0 1.944901 -1.153020 -1.584161 13 1 0 3.164702 1.123369 -0.312702 14 1 0 1.946020 1.148125 -1.586456 15 6 0 -2.385815 0.000977 0.335158 16 6 0 -0.759082 -0.674197 -1.125458 17 6 0 -0.758564 0.672507 -1.126576 18 1 0 -2.201673 0.001881 1.416641 19 1 0 -0.248540 -1.452071 -1.649151 20 1 0 -0.247246 1.449135 -1.651355 21 1 0 -3.436070 0.001055 0.016642 22 8 0 -1.734287 -1.167248 -0.242738 23 8 0 -1.733502 1.167742 -0.244814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459898 0.000000 3 C 2.435116 1.344968 0.000000 4 C 2.915929 2.499707 1.502175 0.000000 5 C 2.499681 2.915859 2.571857 1.543922 0.000000 6 C 1.344973 2.435098 2.822663 2.571880 1.502180 7 H 1.087470 2.183691 3.386894 4.001663 3.495809 8 H 2.183678 1.087473 2.130215 3.495833 4.001595 9 H 3.434420 2.130016 1.088350 2.199817 3.537687 10 H 2.130024 3.434409 3.901027 3.537688 2.199850 11 H 3.092322 3.584350 3.287229 2.171487 1.113720 12 H 3.321550 3.793745 3.340723 2.185789 1.106756 13 H 3.584850 3.092659 2.110473 1.113714 2.171482 14 H 3.793494 3.321374 2.159631 1.106760 2.185803 15 C 3.310907 3.311900 3.862683 4.676807 4.676257 16 C 2.929652 3.248505 3.260584 3.286254 2.952590 17 C 3.247581 2.929950 2.613211 2.953026 3.285893 18 H 2.941375 2.942444 3.821012 4.832544 4.831983 19 H 3.300515 3.889970 3.825179 3.437429 2.708338 20 H 3.888798 3.300043 2.537493 2.708442 3.437050 21 H 4.386850 4.387788 4.871712 5.657553 5.657006 22 O 2.951279 3.482012 3.969924 4.342619 3.905023 23 O 3.480824 2.951745 3.027875 3.905661 4.342251 6 7 8 9 10 6 C 0.000000 7 H 2.130218 0.000000 8 H 3.386880 2.456256 0.000000 9 H 3.901031 4.293337 2.494167 0.000000 10 H 1.088354 2.494176 4.293335 4.971730 0.000000 11 H 2.110424 3.993564 4.634179 4.218145 2.569956 12 H 2.159675 4.243957 4.864584 4.194785 2.480691 13 H 3.287599 4.634747 3.993886 2.569766 4.218512 14 H 3.340433 4.864280 4.243797 2.480761 4.194419 15 C 3.861083 3.342318 3.344035 4.263070 4.260476 16 C 2.612047 3.500595 3.945750 3.928491 2.953699 17 C 3.259270 3.944492 3.501156 2.955704 3.926625 18 H 3.819461 2.715605 2.717604 4.259518 4.257045 19 H 2.537156 3.897580 4.724691 4.595775 2.585870 20 H 3.823912 4.723254 3.897242 2.587060 4.594181 21 H 4.870128 4.331614 4.333276 5.161388 5.158711 22 O 3.026388 3.066301 3.891944 4.643801 3.152352 23 O 3.968443 3.890161 3.067198 3.155032 4.641611 11 12 13 14 15 11 H 0.000000 12 H 1.763021 0.000000 13 H 2.250747 2.878623 0.000000 14 H 2.878996 2.301147 1.763022 0.000000 15 C 5.698964 4.875510 5.699800 4.875792 0.000000 16 C 4.031511 2.784098 4.391798 3.294078 2.288126 17 C 4.391475 3.294033 4.032081 2.784327 2.288136 18 H 5.747637 5.247159 5.748595 5.247459 1.097048 19 H 3.679344 2.214686 4.479866 3.403094 3.258340 20 H 4.479692 3.403122 3.679607 2.214777 3.258354 21 H 6.702780 5.731432 6.703599 5.731718 1.097492 22 O 4.897877 3.916126 5.408504 4.550955 1.457122 23 O 5.408069 4.550872 4.898875 3.916538 1.457127 16 17 18 19 20 16 C 0.000000 17 C 1.346704 0.000000 18 H 3.000069 3.000043 0.000000 19 H 1.067706 2.246562 3.915071 0.000000 20 H 2.246571 1.067703 3.914962 2.901208 0.000000 21 H 2.987746 2.987781 1.866476 3.879020 3.879143 22 O 1.404749 2.262279 2.082991 2.065567 3.322794 23 O 2.262248 1.404730 2.082990 3.322755 2.065550 21 22 23 21 H 0.000000 22 O 2.080451 0.000000 23 O 2.080446 2.334992 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8625914 1.0131549 0.9425852 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1274398884 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000169 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.400783118541E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 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 0.000712388 -0.000195103 0.000399613 2 6 0.000704687 0.000197383 0.000394827 3 6 0.008552788 0.001335595 0.006024420 4 6 0.002303062 0.000027582 0.001192645 5 6 0.002312024 -0.000029853 0.001195177 6 6 0.008572254 -0.001340619 0.006042747 7 1 -0.000120343 0.000023725 -0.000073162 8 1 -0.000121135 -0.000023364 -0.000073574 9 1 0.001310128 0.000187859 0.000891297 10 1 0.001312137 -0.000188701 0.000893461 11 1 0.000318703 -0.000006972 -0.000644450 12 1 -0.000515677 0.000070348 0.000235868 13 1 0.000317142 0.000006074 -0.000643587 14 1 -0.000515631 -0.000069675 0.000235766 15 6 -0.001232613 0.000002470 0.000723151 16 6 -0.008367157 0.000077181 -0.007281549 17 6 -0.008362620 -0.000080441 -0.007274885 18 1 0.000074918 -0.000000440 0.000025582 19 1 -0.000580558 -0.000013638 -0.000452372 20 1 -0.000581209 0.000013422 -0.000453039 21 1 -0.000157263 0.000000737 0.000234637 22 8 -0.002972273 0.000051607 -0.000804235 23 8 -0.002963751 -0.000045178 -0.000788338 ------------------------------------------------------------------- Cartesian Forces: Max 0.008572254 RMS 0.002726026 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002848686 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.35192 # 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 0.648729 -0.728672 1.444624 2 6 0 0.650008 0.731751 1.443309 3 6 0 1.222787 1.413458 0.436006 4 6 0 2.142579 0.770427 -0.562160 5 6 0 2.141488 -0.773491 -0.560549 6 6 0 1.220383 -1.413165 0.438567 7 1 0 0.078868 -1.225036 2.226679 8 1 0 0.081077 1.230500 2.224527 9 1 0 1.103167 2.490115 0.330806 10 1 0 1.098872 -2.489796 0.335255 11 1 0 3.169831 -1.127787 -0.321885 12 1 0 1.935074 -1.151882 -1.580196 13 1 0 3.171533 1.123762 -0.324736 14 1 0 1.936193 1.146998 -1.582491 15 6 0 -2.387829 0.000981 0.336365 16 6 0 -0.772591 -0.674050 -1.137099 17 6 0 -0.772067 0.672355 -1.138208 18 1 0 -2.199917 0.001872 1.417152 19 1 0 -0.260067 -1.452275 -1.658124 20 1 0 -0.258787 1.449335 -1.660342 21 1 0 -3.439238 0.001070 0.021488 22 8 0 -1.738096 -1.167191 -0.243860 23 8 0 -1.737300 1.167693 -0.245916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460424 0.000000 3 C 2.436303 1.344418 0.000000 4 C 2.916516 2.500233 1.501945 0.000000 5 C 2.500211 2.916455 2.572912 1.543919 0.000000 6 C 1.344421 2.436287 2.826625 2.572931 1.501949 7 H 1.087533 2.183777 3.387729 4.002299 3.496703 8 H 2.183766 1.087537 2.129738 3.496724 4.002239 9 H 3.436232 2.129521 1.088378 2.198884 3.538890 10 H 2.129528 3.436223 3.906520 3.538889 2.198913 11 H 3.104159 3.594899 3.289879 2.171680 1.113541 12 H 3.314111 3.786958 3.339670 2.185116 1.107009 13 H 3.595370 3.104472 2.111933 1.113536 2.171674 14 H 3.786705 3.313936 2.157379 1.107013 2.185129 15 C 3.313807 3.314785 3.878346 4.682305 4.681770 16 C 2.947615 3.264747 3.288447 3.303829 2.972231 17 C 3.263826 2.947890 2.647041 2.972644 3.303478 18 H 2.940959 2.942020 3.830160 4.833800 4.833248 19 H 3.313089 3.900909 3.846643 3.451702 2.726332 20 H 3.899758 3.312625 2.567299 2.726440 3.451350 21 H 4.389683 4.390604 4.888880 5.664736 5.664205 22 O 2.956385 3.486483 3.986075 4.349174 3.912348 23 O 3.485292 2.956817 3.047546 3.912964 4.348814 6 7 8 9 10 6 C 0.000000 7 H 2.129740 0.000000 8 H 3.387718 2.455538 0.000000 9 H 3.906526 4.294865 2.493487 0.000000 10 H 1.088381 2.493494 4.294865 4.979915 0.000000 11 H 2.111890 4.007330 4.646088 4.217383 2.564327 12 H 2.157420 4.235936 4.856848 4.196206 2.481572 13 H 3.290231 4.646628 4.007625 2.564136 4.217739 14 H 3.339386 4.856540 4.235779 2.481653 4.195847 15 C 3.876783 3.340808 3.342509 4.287524 4.284980 16 C 2.645933 3.513342 3.956841 3.960448 2.994518 17 C 3.287168 3.955585 3.513882 2.996457 3.958624 18 H 3.828630 2.711734 2.713727 4.275729 4.273281 19 H 2.566978 3.906176 4.731663 4.621329 2.626162 20 H 3.845422 4.730243 3.905842 2.627319 4.619783 21 H 4.887339 4.329351 4.330993 5.188879 5.186262 22 O 3.046113 3.067290 3.892460 4.666787 3.183244 23 O 3.984624 3.890674 3.068148 3.185853 4.664639 11 12 13 14 15 11 H 0.000000 12 H 1.763108 0.000000 13 H 2.251552 2.878119 0.000000 14 H 2.878478 2.298882 1.763109 0.000000 15 C 5.709202 4.867216 5.710008 4.867497 0.000000 16 C 4.051314 2.784980 4.410009 3.294253 2.288177 17 C 4.409700 3.294208 4.051850 2.785202 2.288185 18 H 5.756264 5.235781 5.757195 5.236085 1.097002 19 H 3.695271 2.216970 4.493303 3.403748 3.258421 20 H 4.493155 3.403789 3.695529 2.217071 3.258433 21 H 6.713570 5.725201 6.714358 5.725484 1.097547 22 O 4.908705 3.908735 5.418438 4.543986 1.457203 23 O 5.418019 4.543904 4.909662 3.909145 1.457208 16 17 18 19 20 16 C 0.000000 17 C 1.346405 0.000000 18 H 3.003053 3.003026 0.000000 19 H 1.067606 2.246444 3.915978 0.000000 20 H 2.246451 1.067604 3.915879 2.901611 0.000000 21 H 2.984814 2.984848 1.866493 3.878200 3.878311 22 O 1.404729 2.262079 2.083014 2.065426 3.322798 23 O 2.262053 1.404713 2.083014 3.322766 2.065411 21 22 23 21 H 0.000000 22 O 2.080656 0.000000 23 O 2.080651 2.334885 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563745 1.0064159 0.9377322 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6502334970 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000182 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.418049090636E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 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 0.000799265 -0.000146117 0.000415241 2 6 0.000791857 0.000147877 0.000410910 3 6 0.007692995 0.001014713 0.005366953 4 6 0.002239104 0.000018415 0.001121414 5 6 0.002247002 -0.000020413 0.001123814 6 6 0.007709645 -0.001018721 0.005382119 7 1 -0.000076353 0.000015723 -0.000053897 8 1 -0.000077230 -0.000015485 -0.000054372 9 1 0.001191505 0.000141015 0.000812185 10 1 0.001193414 -0.000141705 0.000814120 11 1 0.000282930 -0.000010136 -0.000566462 12 1 -0.000443311 0.000062794 0.000228826 13 1 0.000281606 0.000009370 -0.000565886 14 1 -0.000443418 -0.000062220 0.000228720 15 6 -0.001132684 0.000002214 0.000690100 16 6 -0.007562338 0.000052252 -0.006402590 17 6 -0.007559475 -0.000054873 -0.006398230 18 1 0.000096236 -0.000000398 0.000019707 19 1 -0.000567237 -0.000009280 -0.000446705 20 1 -0.000567831 0.000009070 -0.000447307 21 1 -0.000150422 0.000000701 0.000244828 22 8 -0.002976881 0.000057366 -0.000968900 23 8 -0.002968380 -0.000052161 -0.000954584 ------------------------------------------------------------------- Cartesian Forces: Max 0.007709645 RMS 0.002458113 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 = 0.000000190 at pt 68 Maximum DWI gradient std dev = 0.003117310 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.60980 # 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 0.650293 -0.728876 1.445477 2 6 0 0.651558 0.731958 1.444154 3 6 0 1.236554 1.415108 0.445520 4 6 0 2.146691 0.770410 -0.560083 5 6 0 2.145615 -0.773476 -0.558468 6 6 0 1.234179 -1.414823 0.448107 7 1 0 0.077506 -1.224779 2.225758 8 1 0 0.079695 1.230247 2.223595 9 1 0 1.128442 2.493734 0.347961 10 1 0 1.124187 -2.493432 0.352452 11 1 0 3.176672 -1.128281 -0.333546 12 1 0 1.925751 -1.150788 -1.575970 13 1 0 3.178345 1.124240 -0.336388 14 1 0 1.926867 1.145914 -1.578266 15 6 0 -2.389877 0.000985 0.337642 16 6 0 -0.786122 -0.673936 -1.148446 17 6 0 -0.785593 0.672237 -1.149548 18 1 0 -2.197515 0.001864 1.417611 19 1 0 -0.272462 -1.452402 -1.667822 20 1 0 -0.271194 1.449458 -1.670054 21 1 0 -3.442615 0.001085 0.027066 22 8 0 -1.742319 -1.167125 -0.245317 23 8 0 -1.741512 1.167633 -0.247354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460836 0.000000 3 C 2.437270 1.343943 0.000000 4 C 2.917077 2.500774 1.501741 0.000000 5 C 2.500755 2.917025 2.573769 1.543888 0.000000 6 C 1.343946 2.437258 2.829933 2.573785 1.501744 7 H 1.087585 2.183864 3.388457 4.002901 3.497522 8 H 2.183853 1.087588 2.129330 3.497540 4.002850 9 H 3.437788 2.129064 1.088412 2.198005 3.539904 10 H 2.129069 3.437780 3.911263 3.539901 2.198030 11 H 3.115613 3.605123 3.292391 2.171914 1.113353 12 H 3.306651 3.780138 3.338448 2.184454 1.107255 13 H 3.605570 3.115906 2.113419 1.113349 2.171907 14 H 3.779881 3.306477 2.155159 1.107259 2.184467 15 C 3.317021 3.317984 3.893891 4.688111 4.687590 16 C 2.965593 3.281011 3.316030 3.321701 2.992167 17 C 3.280098 2.965849 2.680519 2.992557 3.321362 18 H 2.940198 2.941251 3.838626 4.834673 4.834131 19 H 3.326800 3.912753 3.868586 3.467027 2.745670 20 H 3.911625 3.326344 2.598103 2.745780 3.466702 21 H 4.392792 4.393696 4.906036 5.672473 5.671958 22 O 2.962336 3.491630 4.002358 4.356320 3.920339 23 O 3.490437 2.962734 3.067604 3.920932 4.355967 6 7 8 9 10 6 C 0.000000 7 H 2.129331 0.000000 8 H 3.388449 2.455029 0.000000 9 H 3.911270 4.296269 2.492844 0.000000 10 H 1.088414 2.492849 4.296269 4.987170 0.000000 11 H 2.113379 4.020470 4.657564 4.216480 2.558696 12 H 2.155197 4.227838 4.849118 4.197589 2.482742 13 H 3.292728 4.658077 4.020744 2.558506 4.216825 14 H 3.338170 4.848806 4.227683 2.482832 4.197238 15 C 3.892364 3.339979 3.341659 4.311899 4.309406 16 C 2.679460 3.526263 3.968149 3.992358 3.035216 17 C 3.314785 3.966900 3.526782 3.037091 3.990579 18 H 3.837116 2.708039 2.710022 4.291335 4.288912 19 H 2.597794 3.915898 4.739594 4.647355 2.667560 20 H 3.867409 4.738194 3.915568 2.668685 4.645858 21 H 4.904536 4.327614 4.329231 5.216400 5.213844 22 O 3.066224 3.069413 3.893925 4.689898 3.214541 23 O 4.000935 3.892139 3.070228 3.217076 4.687792 11 12 13 14 15 11 H 0.000000 12 H 1.763215 0.000000 13 H 2.252524 2.877726 0.000000 14 H 2.878073 2.296703 1.763216 0.000000 15 C 5.719459 4.859336 5.720238 4.859614 0.000000 16 C 4.071146 2.786471 4.428304 3.294982 2.288233 17 C 4.428010 3.294942 4.071652 2.786685 2.288240 18 H 5.764171 5.224122 5.765077 5.224429 1.096967 19 H 3.712394 2.220709 4.507757 3.405336 3.258477 20 H 4.507635 3.405392 3.712648 2.220819 3.258487 21 H 6.724617 5.719781 6.725376 5.720058 1.097594 22 O 4.919936 3.902005 5.428774 4.537602 1.457277 23 O 5.428369 4.537523 4.920854 3.902409 1.457280 16 17 18 19 20 16 C 0.000000 17 C 1.346173 0.000000 18 H 3.005559 3.005533 0.000000 19 H 1.067524 2.246331 3.916710 0.000000 20 H 2.246336 1.067523 3.916620 2.901861 0.000000 21 H 2.982354 2.982386 1.866517 3.877518 3.877617 22 O 1.404703 2.261904 2.083043 2.065281 3.322739 23 O 2.261883 1.404689 2.083042 3.322713 2.065269 21 22 23 21 H 0.000000 22 O 2.080844 0.000000 23 O 2.080839 2.334760 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504223 0.9995224 0.9327569 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1689669454 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000196 0.000000 0.000063 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.433605980205E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.54D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 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 0.000890214 -0.000110385 0.000432105 2 6 0.000883236 0.000111629 0.000428133 3 6 0.006889789 0.000759097 0.004757813 4 6 0.002160374 0.000012898 0.001056616 5 6 0.002167314 -0.000014589 0.001058909 6 6 0.006904063 -0.000762296 0.004770394 7 1 -0.000039568 0.000010167 -0.000037289 8 1 -0.000040479 -0.000010024 -0.000037797 9 1 0.001070424 0.000100943 0.000730698 10 1 0.001072205 -0.000101494 0.000732398 11 1 0.000250970 -0.000011258 -0.000490897 12 1 -0.000373935 0.000055234 0.000219592 13 1 0.000249843 0.000010622 -0.000490546 14 1 -0.000374155 -0.000054754 0.000219482 15 6 -0.001035580 0.000001993 0.000657955 16 6 -0.006815864 0.000035215 -0.005611739 17 6 -0.006814152 -0.000037281 -0.005608968 18 1 0.000114919 -0.000000358 0.000013696 19 1 -0.000544712 -0.000006235 -0.000429910 20 1 -0.000545253 0.000006043 -0.000430451 21 1 -0.000142658 0.000000662 0.000252944 22 8 -0.002967615 0.000055560 -0.001102918 23 8 -0.002959383 -0.000051388 -0.001090222 ------------------------------------------------------------------- Cartesian Forces: Max 0.006904063 RMS 0.002213346 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003377860 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.86768 # 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 0.652221 -0.729036 1.446466 2 6 0 0.653473 0.732120 1.445134 3 6 0 1.250248 1.416468 0.454878 4 6 0 2.151095 0.770383 -0.557901 5 6 0 2.150033 -0.773453 -0.556281 6 6 0 1.247901 -1.416189 0.457488 7 1 0 0.076844 -1.224602 2.225110 8 1 0 0.079009 1.230074 2.222933 9 1 0 1.153572 2.496885 0.365024 10 1 0 1.149357 -2.496597 0.369556 11 1 0 3.183505 -1.128830 -0.344701 12 1 0 1.917051 -1.149748 -1.571495 13 1 0 3.185151 1.124772 -0.347538 14 1 0 1.918160 1.144883 -1.573793 15 6 0 -2.391958 0.000989 0.338998 16 6 0 -0.799676 -0.673848 -1.159503 17 6 0 -0.799145 0.672144 -1.160601 18 1 0 -2.194408 0.001856 1.418005 19 1 0 -0.285613 -1.452472 -1.678106 20 1 0 -0.284358 1.449524 -1.680351 21 1 0 -3.446203 0.001102 0.033441 22 8 0 -1.746992 -1.167058 -0.247126 23 8 0 -1.746172 1.167572 -0.249145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461157 0.000000 3 C 2.438047 1.343534 0.000000 4 C 2.917596 2.501298 1.501557 0.000000 5 C 2.501281 2.917551 2.574453 1.543837 0.000000 6 C 1.343536 2.438036 2.832660 2.574466 1.501560 7 H 1.087627 2.183947 3.389079 4.003453 3.498255 8 H 2.183938 1.087629 2.128982 3.498271 4.003410 9 H 3.439103 2.128646 1.088448 2.197192 3.540741 10 H 2.128650 3.439096 3.915296 3.540737 2.197215 11 H 3.126582 3.614929 3.294746 2.172173 1.113160 12 H 3.299224 3.773342 3.337106 2.183816 1.107491 13 H 3.615354 3.126858 2.114901 1.113156 2.172165 14 H 3.773080 3.299050 2.152991 1.107495 2.183828 15 C 3.320610 3.321557 3.909306 4.694223 4.693715 16 C 2.983643 3.297351 3.343327 3.339877 3.012404 17 C 3.296447 2.983882 2.713633 3.012775 3.339551 18 H 2.939100 2.940144 3.846349 4.835105 4.834571 19 H 3.341533 3.925424 3.890926 3.483316 2.766212 20 H 3.924319 3.341085 2.629698 2.766326 3.483018 21 H 4.396228 4.397114 4.923162 5.680777 5.680278 22 O 2.969233 3.497550 4.018814 4.364098 3.929034 23 O 3.496356 2.969595 3.088063 3.929603 4.363751 6 7 8 9 10 6 C 0.000000 7 H 2.128982 0.000000 8 H 3.389072 2.454678 0.000000 9 H 3.915303 4.297526 2.492252 0.000000 10 H 1.088451 2.492255 4.297526 4.993486 0.000000 11 H 2.114864 4.032920 4.668519 4.215465 2.553177 12 H 2.153027 4.219736 4.841449 4.198921 2.484157 13 H 3.295070 4.669009 4.033178 2.552989 4.215803 14 H 3.336831 4.841133 4.219581 2.484254 4.198576 15 C 3.907814 3.339832 3.341488 4.336007 4.333565 16 C 2.712620 3.539382 3.979684 4.024041 3.075576 17 C 3.342117 3.978447 3.539879 3.077387 4.022308 18 H 3.844858 2.704478 2.706447 4.306148 4.303752 19 H 2.629400 3.926626 4.748380 4.673655 2.709660 20 H 3.889792 4.747003 3.926299 2.710751 4.672208 21 H 4.921701 4.326387 4.327976 5.243740 5.241245 22 O 3.086735 3.072725 3.896372 4.713012 3.246045 23 O 4.017415 3.894588 3.073494 3.248506 4.710946 11 12 13 14 15 11 H 0.000000 12 H 1.763340 0.000000 13 H 2.253605 2.877428 0.000000 14 H 2.877766 2.294632 1.763341 0.000000 15 C 5.729723 4.851982 5.730477 4.852255 0.000000 16 C 4.091045 2.788695 4.446703 3.296369 2.288290 17 C 4.446426 3.296338 4.091523 2.788899 2.288296 18 H 5.771268 5.212235 5.772152 5.212541 1.096943 19 H 3.730616 2.225924 4.523141 3.407896 3.258518 20 H 4.523046 3.407971 3.730864 2.226039 3.258527 21 H 6.735931 5.715310 6.736664 5.715578 1.097633 22 O 4.931611 3.896083 5.439541 4.531938 1.457345 23 O 5.439146 4.531863 4.932490 3.896478 1.457349 16 17 18 19 20 16 C 0.000000 17 C 1.345993 0.000000 18 H 3.007558 3.007533 0.000000 19 H 1.067457 2.246224 3.917202 0.000000 20 H 2.246228 1.067457 3.917122 2.901997 0.000000 21 H 2.980399 2.980428 1.866551 3.877060 3.877147 22 O 1.404670 2.261751 2.083075 2.065137 3.322639 23 O 2.261732 1.404657 2.083074 3.322618 2.065127 21 22 23 21 H 0.000000 22 O 2.081017 0.000000 23 O 2.081012 2.334631 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447204 0.9924736 0.9276480 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6831834768 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.447584849395E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 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 0.000980313 -0.000084193 0.000450906 2 6 0.000973862 0.000084958 0.000447263 3 6 0.006142810 0.000559378 0.004195628 4 6 0.002072263 0.000009969 0.000998783 5 6 0.002078361 -0.000011354 0.001000985 6 6 0.006155086 -0.000561948 0.004206105 7 1 -0.000008605 0.000006474 -0.000022657 8 1 -0.000009505 -0.000006403 -0.000023179 9 1 0.000950810 0.000068022 0.000649459 10 1 0.000952450 -0.000068441 0.000650937 11 1 0.000222935 -0.000011145 -0.000419050 12 1 -0.000308724 0.000048071 0.000208470 13 1 0.000221967 0.000010634 -0.000418869 14 1 -0.000309016 -0.000047674 0.000208362 15 6 -0.000943174 0.000001809 0.000626081 16 6 -0.006128753 0.000023585 -0.004906504 17 6 -0.006127780 -0.000025191 -0.004904791 18 1 0.000130468 -0.000000324 0.000007495 19 1 -0.000515986 -0.000004072 -0.000405739 20 1 -0.000516470 0.000003896 -0.000406209 21 1 -0.000134013 0.000000621 0.000258662 22 8 -0.002943518 0.000049513 -0.001206620 23 8 -0.002935783 -0.000046185 -0.001195518 ------------------------------------------------------------------- Cartesian Forces: Max 0.006155086 RMS 0.001991086 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 = 0.000000215 at pt 68 Maximum DWI gradient std dev = 0.003610390 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 4.12556 # 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 0.654577 -0.729158 1.447615 2 6 0 0.655814 0.732244 1.446275 3 6 0 1.263837 1.417574 0.464051 4 6 0 2.155798 0.770350 -0.555596 5 6 0 2.154749 -0.773423 -0.553971 6 6 0 1.261517 -1.417300 0.466684 7 1 0 0.076908 -1.224484 2.224761 8 1 0 0.079049 1.229957 2.222570 9 1 0 1.178340 2.499577 0.381833 10 1 0 1.174166 -2.499302 0.386404 11 1 0 3.190348 -1.129409 -0.355228 12 1 0 1.909093 -1.148766 -1.566792 13 1 0 3.191967 1.125338 -0.358062 14 1 0 1.910194 1.143910 -1.569092 15 6 0 -2.394068 0.000993 0.340433 16 6 0 -0.813255 -0.673779 -1.170280 17 6 0 -0.812722 0.672072 -1.171375 18 1 0 -2.190550 0.001847 1.418321 19 1 0 -0.299421 -1.452501 -1.688848 20 1 0 -0.298179 1.449548 -1.691106 21 1 0 -3.450003 0.001119 0.040661 22 8 0 -1.752146 -1.166995 -0.249301 23 8 0 -1.751313 1.167514 -0.251302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461404 0.000000 3 C 2.438659 1.343180 0.000000 4 C 2.918055 2.501778 1.501390 0.000000 5 C 2.501763 2.918017 2.574987 1.543774 0.000000 6 C 1.343183 2.438651 2.834876 2.574997 1.501392 7 H 1.087660 2.184023 3.389597 4.003939 3.498889 8 H 2.184015 1.087662 2.128688 3.498904 4.003903 9 H 3.440196 2.128270 1.088485 2.196456 3.541416 10 H 2.128274 3.440190 3.918672 3.541411 2.196476 11 H 3.136969 3.624228 3.296935 2.172447 1.112965 12 H 3.291888 3.766627 3.335682 2.183206 1.107716 13 H 3.624634 3.137232 2.116354 1.112961 2.172439 14 H 3.766362 3.291714 2.150893 1.107720 2.183218 15 C 3.324637 3.325567 3.924571 4.700645 4.700151 16 C 3.001828 3.313824 3.370327 3.358366 3.032955 17 C 3.312932 3.002051 2.746359 3.033308 3.358054 18 H 2.937682 2.938716 3.853272 4.835048 4.834522 19 H 3.357192 3.938856 3.913576 3.500490 2.787839 20 H 3.937775 3.356753 2.661882 2.787956 3.500219 21 H 4.400045 4.400912 4.940232 5.689661 5.689178 22 O 2.977170 3.504335 4.035471 4.372545 3.938471 23 O 3.503140 2.977497 3.108921 3.939017 4.372203 6 7 8 9 10 6 C 0.000000 7 H 2.128687 0.000000 8 H 3.389592 2.454442 0.000000 9 H 3.918679 4.298623 2.491724 0.000000 10 H 1.088487 2.491725 4.298623 4.998883 0.000000 11 H 2.116320 4.044612 4.678870 4.214377 2.547865 12 H 2.150927 4.211710 4.833906 4.200184 2.485767 13 H 3.297249 4.679340 4.044856 2.547680 4.214708 14 H 3.335410 4.833585 4.211555 2.485871 4.199845 15 C 3.923111 3.340391 3.342021 4.359671 4.357280 16 C 2.745388 3.552741 3.991472 4.055329 3.115388 17 C 3.369151 3.990251 3.553217 3.117139 4.053642 18 H 3.851799 2.701037 2.702989 4.319998 4.317629 19 H 2.661594 3.938267 4.757942 4.700044 2.752076 20 H 3.912484 4.756590 3.937942 2.753133 4.698645 21 H 4.938808 4.325678 4.327237 5.270697 5.268262 22 O 3.107644 3.077292 3.899846 4.736014 3.277570 23 O 4.034094 3.898068 3.078014 3.279957 4.733988 11 12 13 14 15 11 H 0.000000 12 H 1.763484 0.000000 13 H 2.254749 2.877210 0.000000 14 H 2.877540 2.292677 1.763485 0.000000 15 C 5.739988 4.845271 5.740718 4.845536 0.000000 16 C 4.111052 2.791776 4.465235 3.298518 2.288350 17 C 4.464975 3.298498 4.111504 2.791968 2.288354 18 H 5.777480 5.200181 5.778344 5.200485 1.096933 19 H 3.749856 2.232642 4.539387 3.411465 3.258554 20 H 4.539318 3.411560 3.750098 2.232759 3.258561 21 H 6.747524 5.711922 6.748230 5.712179 1.097661 22 O 4.943772 3.891116 5.450768 4.527125 1.457411 23 O 5.450382 4.527057 4.944612 3.891499 1.457414 16 17 18 19 20 16 C 0.000000 17 C 1.345852 0.000000 18 H 3.009031 3.009009 0.000000 19 H 1.067401 2.246123 3.917396 0.000000 20 H 2.246126 1.067401 3.917326 2.902050 0.000000 21 H 2.978977 2.979003 1.866593 3.876902 3.876978 22 O 1.404628 2.261615 2.083112 2.064998 3.322517 23 O 2.261600 1.404617 2.083110 3.322500 2.064989 21 22 23 21 H 0.000000 22 O 2.081174 0.000000 23 O 2.081170 2.334510 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392527 0.9852694 0.9223959 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1923676303 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.460118657222E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 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 0.001064878 -0.000064790 0.000471899 2 6 0.001059014 0.000065134 0.000468563 3 6 0.005451677 0.000406160 0.003679177 4 6 0.001978710 0.000008628 0.000947119 5 6 0.001984075 -0.000009729 0.000949233 6 6 0.005462278 -0.000408232 0.003687947 7 1 0.000017523 0.000004135 -0.000009539 8 1 0.000016667 -0.000004117 -0.000010053 9 1 0.000835563 0.000042104 0.000570458 10 1 0.000837057 -0.000042413 0.000571731 11 1 0.000198731 -0.000010353 -0.000351850 12 1 -0.000248470 0.000041479 0.000195734 13 1 0.000197895 0.000009957 -0.000351794 14 1 -0.000248804 -0.000041159 0.000195627 15 6 -0.000856848 0.000001640 0.000593578 16 6 -0.005500608 0.000015692 -0.004282529 17 6 -0.005500076 -0.000016919 -0.004281464 18 1 0.000142525 -0.000000292 0.000001042 19 1 -0.000483337 -0.000002505 -0.000377014 20 1 -0.000483757 0.000002350 -0.000377407 21 1 -0.000124527 0.000000579 0.000261688 22 8 -0.002903632 0.000041701 -0.001280851 23 8 -0.002896537 -0.000039050 -0.001271295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500608 RMS 0.001790357 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 = 0.000000212 at pt 68 Maximum DWI gradient std dev = 0.003796288 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.38343 # 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 0.657419 -0.729252 1.448953 2 6 0 0.658641 0.732339 1.447605 3 6 0 1.277280 1.418460 0.473007 4 6 0 2.160808 0.770315 -0.553151 5 6 0 2.159772 -0.773390 -0.551521 6 6 0 1.274985 -1.418191 0.475661 7 1 0 0.077739 -1.224404 2.224746 8 1 0 0.079854 1.229877 2.222540 9 1 0 1.202537 2.501832 0.398224 10 1 0 1.198405 -2.501570 0.402834 11 1 0 3.197220 -1.130000 -0.365004 12 1 0 1.901998 -1.147846 -1.561887 13 1 0 3.198814 1.125917 -0.367840 14 1 0 1.903089 1.142996 -1.564191 15 6 0 -2.396208 0.000997 0.341950 16 6 0 -0.826858 -0.673725 -1.180785 17 6 0 -0.826324 0.672016 -1.181877 18 1 0 -2.185912 0.001839 1.418538 19 1 0 -0.313789 -1.452500 -1.699934 20 1 0 -0.312558 1.449544 -1.702204 21 1 0 -3.454008 0.001136 0.048760 22 8 0 -1.757806 -1.166940 -0.251851 23 8 0 -1.756959 1.167464 -0.253834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461592 0.000000 3 C 2.439132 1.342876 0.000000 4 C 2.918441 2.502193 1.501237 0.000000 5 C 2.502180 2.918409 2.575394 1.543706 0.000000 6 C 1.342879 2.439126 2.836654 2.575402 1.501239 7 H 1.087686 2.184088 3.390018 4.004347 3.499419 8 H 2.184080 1.087687 2.128441 3.499432 4.004316 9 H 3.441088 2.127940 1.088519 2.195803 3.541948 10 H 2.127943 3.441084 3.921451 3.541943 2.195820 11 H 3.146686 3.632938 3.298952 2.172728 1.112771 12 H 3.284715 3.760062 3.334215 2.182629 1.107928 13 H 3.633329 3.146938 2.117758 1.112767 2.172720 14 H 3.759792 3.284539 2.148881 1.107931 2.182641 15 C 3.329168 3.330081 3.939656 4.707382 4.706901 16 C 3.020212 3.330489 3.397007 3.377176 3.053827 17 C 3.329610 3.020419 2.778662 3.054163 3.376879 18 H 2.935975 2.936998 3.859345 4.834469 4.833951 19 H 3.373695 3.952991 3.936443 3.518472 2.810435 20 H 3.951935 3.373263 2.694455 2.810553 3.518226 21 H 4.404297 4.405146 4.957204 5.699131 5.698662 22 O 2.986237 3.512069 4.052340 4.381697 3.948683 23 O 3.510874 2.986529 3.130160 3.949205 4.381360 6 7 8 9 10 6 C 0.000000 7 H 2.128439 0.000000 8 H 3.390014 2.454283 0.000000 9 H 3.921458 4.299557 2.491268 0.000000 10 H 1.088521 2.491267 4.299557 5.003406 0.000000 11 H 2.117725 4.055476 4.688537 4.213251 2.542841 12 H 2.148914 4.203852 4.826558 4.201360 2.487517 13 H 3.299257 4.688990 4.055711 2.542660 4.213578 14 H 3.333945 4.826233 4.203696 2.487625 4.201027 15 C 3.938227 3.341698 3.343299 4.382728 4.380388 16 C 2.777730 3.566396 4.003555 4.086059 3.154450 17 C 3.395864 4.002351 3.566850 3.156141 4.084419 18 H 3.857890 2.697732 2.699666 4.332736 4.330395 19 H 2.694177 3.950751 4.768218 4.726336 2.794443 20 H 3.935389 4.766893 3.950425 2.795465 4.724986 21 H 4.955816 4.325517 4.327044 5.297077 5.294701 22 O 3.128933 3.083190 3.904400 4.758794 3.308932 23 O 4.050983 3.902629 3.083863 3.311244 4.756806 11 12 13 14 15 11 H 0.000000 12 H 1.763646 0.000000 13 H 2.255919 2.877060 0.000000 14 H 2.877384 2.290843 1.763647 0.000000 15 C 5.750250 4.839319 5.750958 4.839575 0.000000 16 C 4.131209 2.795833 4.483930 3.301527 2.288412 17 C 4.483687 3.301521 4.131636 2.796011 2.288416 18 H 5.782750 5.188036 5.783596 5.188337 1.096936 19 H 3.770044 2.240889 4.556434 3.416075 3.258590 20 H 4.556390 3.416194 3.770278 2.241006 3.258596 21 H 6.759402 5.709741 6.760084 5.709986 1.097680 22 O 4.956456 3.887251 5.462484 4.523294 1.457476 23 O 5.462106 4.523232 4.957259 3.887619 1.457478 16 17 18 19 20 16 C 0.000000 17 C 1.345742 0.000000 18 H 3.009966 3.009946 0.000000 19 H 1.067354 2.246028 3.917246 0.000000 20 H 2.246031 1.067355 3.917185 2.902045 0.000000 21 H 2.978110 2.978132 1.866644 3.877108 3.877173 22 O 1.404579 2.261496 2.083152 2.064866 3.322386 23 O 2.261483 1.404569 2.083150 3.322372 2.064858 21 22 23 21 H 0.000000 22 O 2.081315 0.000000 23 O 2.081312 2.334405 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340023 0.9779121 0.9169938 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6960524331 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000246 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.471339352928E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-08 NDo= 72 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 0.001139737 -0.000050136 0.000494776 2 6 0.001134485 0.000050131 0.000491749 3 6 0.004816088 0.000290614 0.003207498 4 6 0.001882413 0.000008076 0.000900079 5 6 0.001887146 -0.000008931 0.000902103 6 6 0.004825283 -0.000292294 0.003214880 7 1 0.000039466 0.000002728 0.000002319 8 1 0.000038677 -0.000002748 0.000001833 9 1 0.000726782 0.000022688 0.000495210 10 1 0.000728132 -0.000022906 0.000496300 11 1 0.000178136 -0.000009248 -0.000289996 12 1 -0.000193706 0.000035496 0.000181676 13 1 0.000177409 0.000008956 -0.000290026 14 1 -0.000194059 -0.000035248 0.000181570 15 6 -0.000777607 0.000001486 0.000559466 16 6 -0.004929907 0.000010381 -0.003734184 17 6 -0.004929592 -0.000011302 -0.003733483 18 1 0.000150856 -0.000000263 -0.000005697 19 1 -0.000448511 -0.000001353 -0.000345880 20 1 -0.000448861 0.000001217 -0.000346191 21 1 -0.000114269 0.000000535 0.000261785 22 8 -0.002847226 0.000033815 -0.001326946 23 8 -0.002840873 -0.000031693 -0.001318842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929907 RMS 0.001609929 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003919157 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.64130 # 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 0.660798 -0.729323 1.450511 2 6 0 0.662007 0.732410 1.449154 3 6 0 1.290527 1.419160 0.481708 4 6 0 2.166130 0.770280 -0.550553 5 6 0 2.165107 -0.773356 -0.548917 6 6 0 1.288258 -1.418896 0.484382 7 1 0 0.079376 -1.224348 2.225108 8 1 0 0.081465 1.229820 2.222886 9 1 0 1.225963 2.503684 0.414041 10 1 0 1.221873 -2.503433 0.418687 11 1 0 3.204145 -1.130589 -0.373915 12 1 0 1.895880 -1.146986 -1.556815 13 1 0 3.205714 1.126496 -0.376754 14 1 0 1.896958 1.142142 -1.559122 15 6 0 -2.398379 0.001002 0.343540 16 6 0 -0.840481 -0.673684 -1.191026 17 6 0 -0.839946 0.671971 -1.192116 18 1 0 -2.180490 0.001831 1.418635 19 1 0 -0.328620 -1.452478 -1.711254 20 1 0 -0.327400 1.449518 -1.713535 21 1 0 -3.458208 0.001154 0.057746 22 8 0 -1.763988 -1.166895 -0.254777 23 8 0 -1.763128 1.167423 -0.256744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461734 0.000000 3 C 2.439491 1.342615 0.000000 4 C 2.918747 2.502529 1.501095 0.000000 5 C 2.502518 2.918721 2.575695 1.543637 0.000000 6 C 1.342617 2.439486 2.838058 2.575701 1.501097 7 H 1.087705 2.184139 3.390349 4.004669 3.499840 8 H 2.184132 1.087707 2.128234 3.499853 4.004644 9 H 3.441804 2.127656 1.088550 2.195232 3.542354 10 H 2.127659 3.441800 3.923699 3.542349 2.195247 11 H 3.155654 3.640990 3.300794 2.173011 1.112582 12 H 3.277785 3.753721 3.332736 2.182088 1.108125 13 H 3.641367 3.155898 2.119092 1.112578 2.173003 14 H 3.753447 3.277608 2.146971 1.108128 2.182098 15 C 3.334265 3.335161 3.954528 4.714439 4.713970 16 C 3.038857 3.347404 3.423335 3.396313 3.075028 17 C 3.346541 3.039049 2.810497 3.075347 3.396030 18 H 2.934028 2.935040 3.864533 4.833355 4.832845 19 H 3.390968 3.967778 3.959422 3.537183 2.833886 20 H 3.966746 3.390542 2.727215 2.834005 3.536962 21 H 4.409037 4.409867 4.974030 5.709183 5.708729 22 O 2.996509 3.520822 4.069417 4.391578 3.959694 23 O 3.519629 2.996765 3.151745 3.960192 4.391244 6 7 8 9 10 6 C 0.000000 7 H 2.128232 0.000000 8 H 3.390346 2.454170 0.000000 9 H 3.923705 4.300331 2.490889 0.000000 10 H 1.088551 2.490886 4.300331 5.007121 0.000000 11 H 2.119060 4.065451 4.697450 4.212127 2.538172 12 H 2.147003 4.196261 4.819486 4.202434 2.489345 13 H 3.301092 4.697887 4.065678 2.537995 4.212449 14 H 3.332467 4.819157 4.196104 2.489458 4.202105 15 C 3.953129 3.343808 3.345379 4.405025 4.402733 16 C 2.809601 3.580410 4.015981 4.116078 3.192563 17 C 3.422224 4.014798 3.580843 3.194197 4.114484 18 H 3.863095 2.694607 2.696520 4.344238 4.341925 19 H 2.726947 3.964020 4.779159 4.752350 2.836403 20 H 3.958407 4.777859 3.963692 2.837390 4.751046 21 H 4.972675 4.325948 4.327441 5.322694 5.320376 22 O 3.150565 3.090489 3.910084 4.781242 3.339948 23 O 4.068079 3.908322 3.091114 3.342187 4.779291 11 12 13 14 15 11 H 0.000000 12 H 1.763824 0.000000 13 H 2.257086 2.876965 0.000000 14 H 2.877283 2.289130 1.763826 0.000000 15 C 5.760512 4.834240 5.761199 4.834485 0.000000 16 C 4.151557 2.800979 4.502819 3.305494 2.288480 17 C 4.502593 3.305503 4.151960 2.801142 2.288483 18 H 5.787045 5.175893 5.787874 5.176189 1.096953 19 H 3.791110 2.250684 4.574223 3.421754 3.258632 20 H 4.574204 3.421895 3.791335 2.250797 3.258637 21 H 6.771567 5.708878 6.772226 5.709109 1.097687 22 O 4.969693 3.884627 5.474711 4.520563 1.457539 23 O 5.474339 4.520511 4.970460 3.884979 1.457540 16 17 18 19 20 16 C 0.000000 17 C 1.345656 0.000000 18 H 3.010361 3.010344 0.000000 19 H 1.067314 2.245940 3.916714 0.000000 20 H 2.245942 1.067315 3.916661 2.901998 0.000000 21 H 2.977807 2.977826 1.866705 3.877722 3.877777 22 O 1.404523 2.261391 2.083195 2.064743 3.322256 23 O 2.261380 1.404514 2.083193 3.322243 2.064736 21 22 23 21 H 0.000000 22 O 2.081440 0.000000 23 O 2.081438 2.334320 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289524 0.9704069 0.9114388 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1939164310 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000267 0.000000 0.000142 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.481375480793E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 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 0.001201443 -0.000038767 0.000518624 2 6 0.001196797 0.000038491 0.000515908 3 6 0.004235780 0.000204871 0.002779811 4 6 0.001785034 0.000007742 0.000855863 5 6 0.001789222 -0.000008395 0.000857788 6 6 0.004243792 -0.000206245 0.002786060 7 1 0.000057624 0.000001928 0.000013002 8 1 0.000056915 -0.000001974 0.000012554 9 1 0.000625956 0.000009027 0.000424872 10 1 0.000627170 -0.000009173 0.000425803 11 1 0.000160820 -0.000008056 -0.000233991 12 1 -0.000144799 0.000030098 0.000166656 13 1 0.000160184 0.000007854 -0.000234080 14 1 -0.000145155 -0.000029917 0.000166550 15 6 -0.000706159 0.000001340 0.000522881 16 6 -0.004414194 0.000006855 -0.003255052 17 6 -0.004413962 -0.000007530 -0.003254533 18 1 0.000155354 -0.000000237 -0.000012702 19 1 -0.000412862 -0.000000494 -0.000313975 20 1 -0.000413139 0.000000377 -0.000314207 21 1 -0.000103358 0.000000491 0.000258786 22 8 -0.002774017 0.000026876 -0.001346694 23 8 -0.002768446 -0.000025163 -0.001339924 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414194 RMS 0.001448378 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003968725 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.89917 # 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 0.664759 -0.729375 1.452321 2 6 0 0.665953 0.732462 1.450956 3 6 0 1.303529 1.419703 0.490116 4 6 0 2.171770 0.770246 -0.547793 5 6 0 2.170760 -0.773324 -0.546151 6 6 0 1.301284 -1.419443 0.492808 7 1 0 0.081859 -1.224304 2.225890 8 1 0 0.083922 1.229775 2.223651 9 1 0 1.248433 2.505172 0.429132 10 1 0 1.244385 -2.504930 0.433813 11 1 0 3.211142 -1.131162 -0.381855 12 1 0 1.890841 -1.146188 -1.551616 13 1 0 3.212688 1.127061 -0.384700 14 1 0 1.891905 1.141349 -1.553928 15 6 0 -2.400584 0.001006 0.345193 16 6 0 -0.854117 -0.673651 -1.201012 17 6 0 -0.853581 0.671937 -1.202100 18 1 0 -2.174305 0.001823 1.418585 19 1 0 -0.343820 -1.452442 -1.722710 20 1 0 -0.342608 1.449479 -1.724999 21 1 0 -3.462586 0.001173 0.067593 22 8 0 -1.770696 -1.166861 -0.258070 23 8 0 -1.769824 1.167393 -0.260022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461838 0.000000 3 C 2.439755 1.342392 0.000000 4 C 2.918972 2.502780 1.500964 0.000000 5 C 2.502770 2.918950 2.575909 1.543571 0.000000 6 C 1.342394 2.439751 2.839149 2.575914 1.500965 7 H 1.087720 2.184175 3.390599 4.004906 3.500157 8 H 2.184168 1.087722 2.128064 3.500168 4.004885 9 H 3.442366 2.127418 1.088575 2.194744 3.542654 10 H 2.127421 3.442364 3.925483 3.542650 2.194757 11 H 3.163811 3.648325 3.302459 2.173288 1.112401 12 H 3.271185 3.747681 3.331277 2.181582 1.108306 13 H 3.648691 3.164048 2.120338 1.112398 2.173280 14 H 3.747403 3.271005 2.145177 1.108310 2.181593 15 C 3.339988 3.340867 3.969150 4.721819 4.721362 16 C 3.057820 3.364624 3.449272 3.415775 3.096555 17 C 3.363775 3.057999 2.841808 3.096858 3.415507 18 H 2.931907 2.932908 3.868820 4.831716 4.831214 19 H 3.408941 3.983164 3.982408 3.556538 2.858076 20 H 3.982155 3.408519 2.759961 2.858193 3.556340 21 H 4.414312 4.415123 4.990652 5.719802 5.719363 22 O 3.008035 3.530646 4.086680 4.402199 3.971515 23 O 3.529454 3.008259 3.173620 3.971989 4.401869 6 7 8 9 10 6 C 0.000000 7 H 2.128062 0.000000 8 H 3.390596 2.454081 0.000000 9 H 3.925487 4.300956 2.490587 0.000000 10 H 1.088577 2.490583 4.300955 5.010106 0.000000 11 H 2.120307 4.074484 4.705549 4.211039 2.533908 12 H 2.145208 4.189041 4.812775 4.203389 2.491188 13 H 3.302752 4.705973 4.074705 2.533734 4.211359 14 H 3.331009 4.812443 4.188882 2.491305 4.203064 15 C 3.967782 3.346779 3.348320 4.426423 4.424180 16 C 2.840947 3.594847 4.028804 4.145238 3.229542 17 C 3.448192 4.027641 3.595257 3.231120 4.143689 18 H 3.867399 2.691729 2.693620 4.354413 4.352129 19 H 2.759705 3.978025 4.790722 4.777908 2.877623 20 H 3.981427 4.789448 3.977693 2.878573 4.776648 21 H 4.989330 4.327024 4.328484 5.347375 5.345114 22 O 3.172487 3.099245 3.916940 4.803250 3.370437 23 O 4.085362 3.915189 3.099823 3.372605 4.801335 11 12 13 14 15 11 H 0.000000 12 H 1.764019 0.000000 13 H 2.258225 2.876915 0.000000 14 H 2.877229 2.287538 1.764020 0.000000 15 C 5.770778 4.830142 5.771444 4.830373 0.000000 16 C 4.172129 2.807313 4.521928 3.310500 2.288552 17 C 4.521719 3.310527 4.172509 2.807459 2.288555 18 H 5.790361 5.163859 5.791174 5.164148 1.096984 19 H 3.812986 2.262028 4.592696 3.428513 3.258683 20 H 4.592699 3.428679 3.813199 2.262136 3.258686 21 H 6.784013 5.709418 6.784651 5.709633 1.097684 22 O 4.983504 3.883367 5.487462 4.519041 1.457600 23 O 5.487096 4.518998 4.984235 3.883701 1.457602 16 17 18 19 20 16 C 0.000000 17 C 1.345588 0.000000 18 H 3.010224 3.010209 0.000000 19 H 1.067280 2.245857 3.915775 0.000000 20 H 2.245860 1.067281 3.915731 2.901922 0.000000 21 H 2.978063 2.978079 1.866775 3.878774 3.878820 22 O 1.404461 2.261298 2.083242 2.064631 3.322130 23 O 2.261288 1.404454 2.083238 3.322120 2.064625 21 22 23 21 H 0.000000 22 O 2.081550 0.000000 23 O 2.081549 2.334255 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8240866 0.9627633 0.9057328 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6858680224 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000289 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.490350084047E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.66D-08 Max=8.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 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 0.001247410 -0.000029668 0.000541946 2 6 0.001243345 0.000029195 0.000539540 3 6 0.003710305 0.000142246 0.002395422 4 6 0.001687501 0.000007275 0.000812854 5 6 0.001691222 -0.000007769 0.000814672 6 6 0.003717316 -0.000143378 0.002400743 7 1 0.000072268 0.000001493 0.000022466 8 1 0.000071644 -0.000001556 0.000022067 9 1 0.000534109 0.000000224 0.000360323 10 1 0.000535193 -0.000000315 0.000361119 11 1 0.000146345 -0.000006911 -0.000184219 12 1 -0.000101988 0.000025241 0.000151042 13 1 0.000145787 0.000006785 -0.000184343 14 1 -0.000102334 -0.000025120 0.000150938 15 6 -0.000642939 0.000001203 0.000483210 16 6 -0.003950288 0.000004557 -0.002838337 17 6 -0.003950061 -0.000005038 -0.002837898 18 1 0.000156044 -0.000000214 -0.000019867 19 1 -0.000377449 0.000000149 -0.000282540 20 1 -0.000377654 -0.000000247 -0.000282698 21 1 -0.000091997 0.000000446 0.000252632 22 8 -0.002684284 0.000021396 -0.001342326 23 8 -0.002679494 -0.000019994 -0.001336746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950288 RMS 0.001304123 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003946175 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.15702 # 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 0.669331 -0.729414 1.454413 2 6 0 0.670511 0.732498 1.453039 3 6 0 1.316233 1.420118 0.498195 4 6 0 2.177724 0.770215 -0.544869 5 6 0 2.176727 -0.773294 -0.543221 6 6 0 1.314013 -1.419862 0.500905 7 1 0 0.085215 -1.224265 2.227129 8 1 0 0.087252 1.229733 2.224875 9 1 0 1.269785 2.506340 0.443366 10 1 0 1.265779 -2.506107 0.448081 11 1 0 3.218232 -1.131709 -0.388742 12 1 0 1.886963 -1.145452 -1.546338 13 1 0 3.219756 1.127603 -0.391594 14 1 0 1.888012 1.140616 -1.548656 15 6 0 -2.402832 0.001010 0.346887 16 6 0 -0.867755 -0.673626 -1.210750 17 6 0 -0.867219 0.671909 -1.211837 18 1 0 -2.167417 0.001815 1.418358 19 1 0 -0.359293 -1.452396 -1.734208 20 1 0 -0.358088 1.449430 -1.736504 21 1 0 -3.467119 0.001192 0.078240 22 8 0 -1.777921 -1.166837 -0.261714 23 8 0 -1.777038 1.167372 -0.263652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461913 0.000000 3 C 2.439943 1.342202 0.000000 4 C 2.919120 2.502949 1.500840 0.000000 5 C 2.502940 2.919101 2.576054 1.543510 0.000000 6 C 1.342204 2.439940 2.839982 2.576058 1.500841 7 H 1.087732 2.184195 3.390779 4.005062 3.500377 8 H 2.184189 1.087733 2.127926 3.500388 4.005044 9 H 3.442799 2.127225 1.088597 2.194332 3.542866 10 H 2.127227 3.442797 3.926869 3.542863 2.194344 11 H 3.171114 3.654903 3.303949 2.173556 1.112231 12 H 3.265000 3.742021 3.329864 2.181115 1.108472 13 H 3.655259 3.171345 2.121482 1.112228 2.173548 14 H 3.741739 3.264819 2.143513 1.108475 2.181125 15 C 3.346388 3.347250 3.983492 4.729524 4.729080 16 C 3.077148 3.382192 3.474775 3.435552 3.118397 17 C 3.381358 3.077312 2.872540 3.118684 3.435297 18 H 2.929698 2.930689 3.872223 4.829591 4.829097 19 H 3.427546 3.999100 4.005290 3.576448 2.882885 20 H 3.998112 3.427126 2.792506 2.882997 3.576271 21 H 4.420164 4.420957 5.007013 5.730961 5.730536 22 O 3.020840 3.541564 4.104094 4.413556 3.984139 23 O 3.540376 3.021032 3.195718 3.984590 4.413230 6 7 8 9 10 6 C 0.000000 7 H 2.127923 0.000000 8 H 3.390777 2.453999 0.000000 9 H 3.926873 4.301445 2.490359 0.000000 10 H 1.088598 2.490355 4.301444 5.012451 0.000000 11 H 2.121452 4.082542 4.712795 4.210018 2.530083 12 H 2.143543 4.182292 4.806507 4.204215 2.492982 13 H 3.304238 4.713209 4.082759 2.529913 4.210336 14 H 3.329597 4.806172 4.182130 2.493102 4.203893 15 C 3.982151 3.350669 3.352180 4.446808 4.444612 16 C 2.871714 3.609760 4.042070 4.173411 3.265222 17 C 3.473725 4.040928 3.610148 3.266745 4.171906 18 H 3.870819 2.689188 2.691056 4.363212 4.360957 19 H 2.792264 3.992721 4.802869 4.802845 2.917799 20 H 4.004342 4.801620 3.992383 2.918710 4.801628 21 H 5.005723 4.328804 4.330232 5.370973 5.368766 22 O 3.194631 3.109488 3.924989 4.824716 3.400230 23 O 4.102794 3.923251 3.110021 3.402328 4.822836 11 12 13 14 15 11 H 0.000000 12 H 1.764227 0.000000 13 H 2.259314 2.876900 0.000000 14 H 2.877211 2.286069 1.764229 0.000000 15 C 5.781052 4.827113 5.781700 4.827331 0.000000 16 C 4.192950 2.814909 4.541276 3.316611 2.288630 17 C 4.541083 3.316657 4.193306 2.815037 2.288632 18 H 5.792729 5.152052 5.793527 5.152334 1.097028 19 H 3.835597 2.274901 4.611789 3.436353 3.258742 20 H 4.611812 3.436543 3.835795 2.274999 3.258745 21 H 6.796724 5.711413 6.797341 5.711611 1.097670 22 O 4.997892 3.883567 5.500736 4.518808 1.457661 23 O 5.500377 4.518776 4.998589 3.883882 1.457662 16 17 18 19 20 16 C 0.000000 17 C 1.345536 0.000000 18 H 3.009576 3.009563 0.000000 19 H 1.067251 2.245781 3.914424 0.000000 20 H 2.245783 1.067252 3.914386 2.901827 0.000000 21 H 2.978853 2.978866 1.866854 3.880266 3.880304 22 O 1.404396 2.261216 2.083290 2.064531 3.322015 23 O 2.261208 1.404389 2.083285 3.322005 2.064526 21 22 23 21 H 0.000000 22 O 2.081646 0.000000 23 O 2.081644 2.334210 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8193896 0.9549955 0.8998827 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1720989988 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.498378805730E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.33D-08 Max=8.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 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 0.001276022 -0.000022216 0.000562808 2 6 0.001272494 0.000021614 0.000560706 3 6 0.003238882 0.000097242 0.002053507 4 6 0.001590183 0.000006547 0.000769782 5 6 0.001593503 -0.000006921 0.000771487 6 6 0.003245044 -0.000098185 0.002058061 7 1 0.000083602 0.000001260 0.000030614 8 1 0.000083065 -0.000001332 0.000030267 9 1 0.000451872 -0.000004717 0.000302194 10 1 0.000452836 0.000004665 0.000302874 11 1 0.000134205 -0.000005878 -0.000140904 12 1 -0.000065377 0.000020897 0.000135294 13 1 0.000133713 0.000005817 -0.000141047 14 1 -0.000065707 -0.000020831 0.000135188 15 6 -0.000588121 0.000001072 0.000440225 16 6 -0.003534499 0.000003095 -0.002477164 17 6 -0.003534242 -0.000003423 -0.002476757 18 1 0.000153097 -0.000000197 -0.000027000 19 1 -0.000343090 0.000000626 -0.000252478 20 1 -0.000343228 -0.000000708 -0.000252572 21 1 -0.000080468 0.000000403 0.000243389 22 8 -0.002578915 0.000017512 -0.001316510 23 8 -0.002574871 -0.000016343 -0.001311965 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534499 RMS 0.001175475 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003873903 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.41488 # 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 0.674525 -0.729441 1.456809 2 6 0 0.675692 0.732523 1.455427 3 6 0 1.328598 1.420428 0.505914 4 6 0 2.183984 0.770186 -0.541787 5 6 0 2.182999 -0.773267 -0.540132 6 6 0 1.326401 -1.420175 0.508642 7 1 0 0.089452 -1.224224 2.228857 8 1 0 0.091465 1.229689 2.226587 9 1 0 1.289895 2.507237 0.456639 10 1 0 1.285931 -2.507011 0.461386 11 1 0 3.225429 -1.132222 -0.394524 12 1 0 1.884295 -1.144779 -1.541029 13 1 0 3.226930 1.128114 -0.397384 14 1 0 1.885328 1.139943 -1.543352 15 6 0 -2.405133 0.001014 0.348595 16 6 0 -0.881383 -0.673606 -1.220248 17 6 0 -0.880846 0.671888 -1.221333 18 1 0 -2.159919 0.001807 1.417924 19 1 0 -0.374950 -1.452343 -1.745669 20 1 0 -0.373751 1.449374 -1.747970 21 1 0 -3.471781 0.001211 0.089584 22 8 0 -1.785639 -1.166821 -0.265681 23 8 0 -1.784744 1.167359 -0.267606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461965 0.000000 3 C 2.440071 1.342041 0.000000 4 C 2.919200 2.503044 1.500725 0.000000 5 C 2.503036 2.919185 2.576143 1.543454 0.000000 6 C 1.342042 2.440069 2.840605 2.576146 1.500726 7 H 1.087740 2.184200 3.390899 4.005147 3.500515 8 H 2.184194 1.087742 2.127814 3.500524 4.005132 9 H 3.443124 2.127072 1.088614 2.193990 3.543007 10 H 2.127074 3.443123 3.927923 3.543004 2.194001 11 H 3.177543 3.660704 3.305265 2.173810 1.112074 12 H 3.259307 3.736809 3.328523 2.180686 1.108621 13 H 3.661053 3.177769 2.122512 1.112071 2.173802 14 H 3.736524 3.259124 2.141988 1.108625 2.180695 15 C 3.353505 3.354350 3.997528 4.737552 4.737120 16 C 3.096870 3.400135 3.499804 3.455621 3.140530 17 C 3.399316 3.097020 2.902643 3.140800 3.455381 18 H 2.927509 2.928488 3.874790 4.827045 4.826558 19 H 3.446716 4.015533 4.027967 3.596820 2.908190 20 H 4.014564 3.446297 2.824681 2.908295 3.596662 21 H 4.426625 4.427401 5.023061 5.742615 5.742203 22 O 3.034910 3.553571 4.121612 4.425622 3.997537 23 O 3.552388 3.035073 3.217961 3.997965 4.425301 6 7 8 9 10 6 C 0.000000 7 H 2.127811 0.000000 8 H 3.390897 2.453915 0.000000 9 H 3.927926 4.301816 2.490197 0.000000 10 H 1.088615 2.490193 4.301815 5.014252 0.000000 11 H 2.122483 4.089614 4.719171 4.209089 2.526713 12 H 2.142018 4.176100 4.800757 4.204903 2.494671 13 H 3.305551 4.719576 4.089827 2.526547 4.209406 14 H 3.328256 4.800419 4.175936 2.494794 4.204584 15 C 3.996216 3.355525 3.357007 4.466102 4.463952 16 C 2.901851 3.625193 4.055815 4.200496 3.299473 17 C 3.498783 4.054693 3.625560 3.300941 4.199032 18 H 3.873403 2.687087 2.688933 4.370637 4.368411 19 H 2.824456 4.008062 4.815564 4.827022 2.956678 20 H 4.027049 4.814336 4.007716 2.957549 4.825845 21 H 5.021802 4.331346 4.332743 5.393372 5.391219 22 O 3.216917 3.121214 3.934231 4.845550 3.429181 23 O 4.120330 3.932506 3.121705 3.431211 4.843704 11 12 13 14 15 11 H 0.000000 12 H 1.764447 0.000000 13 H 2.260338 2.876914 0.000000 14 H 2.877222 2.284724 1.764448 0.000000 15 C 5.791345 4.825217 5.791975 4.825421 0.000000 16 C 4.214031 2.823806 4.560870 3.323861 2.288711 17 C 4.560693 3.323926 4.214363 2.823914 2.288712 18 H 5.794218 5.140596 5.795002 5.140870 1.097084 19 H 3.858860 2.289249 4.631433 3.445249 3.258809 20 H 4.631473 3.445464 3.859040 2.289335 3.258811 21 H 6.809673 5.714870 6.810270 5.715052 1.097645 22 O 5.012844 3.885282 5.514519 4.519912 1.457720 23 O 5.514165 4.519893 5.013507 3.885578 1.457720 16 17 18 19 20 16 C 0.000000 17 C 1.345495 0.000000 18 H 3.008452 3.008441 0.000000 19 H 1.067227 2.245710 3.912670 0.000000 20 H 2.245712 1.067228 3.912637 2.901718 0.000000 21 H 2.980134 2.980144 1.866941 3.882181 3.882212 22 O 1.404328 2.261144 2.083338 2.064444 3.321909 23 O 2.261137 1.404322 2.083334 3.321901 2.064440 21 22 23 21 H 0.000000 22 O 2.081726 0.000000 23 O 2.081725 2.334181 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148478 0.9471222 0.8939006 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6530992717 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.505568206339E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.04D-08 Max=8.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 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 0.001286673 -0.000016069 0.000579165 2 6 0.001283628 0.000015390 0.000577344 3 6 0.002820153 0.000065474 0.001752915 4 6 0.001493164 0.000005571 0.000725836 5 6 0.001496129 -0.000005856 0.000727420 6 6 0.002825569 -0.000066267 0.001756827 7 1 0.000091831 0.000001129 0.000037328 8 1 0.000091371 -0.000001205 0.000037031 9 1 0.000379532 -0.000006811 0.000250867 10 1 0.000380386 0.000006784 0.000251453 11 1 0.000123852 -0.000004980 -0.000104096 12 1 -0.000034922 0.000017054 0.000119872 13 1 0.000123417 0.000004967 -0.000104253 14 1 -0.000035236 -0.000017032 0.000119772 15 6 -0.000541573 0.000000953 0.000394154 16 6 -0.003162844 0.000002189 -0.002164870 17 6 -0.003162542 -0.000002395 -0.002164453 18 1 0.000146818 -0.000000173 -0.000033816 19 1 -0.000310387 0.000000973 -0.000224402 20 1 -0.000310476 -0.000001037 -0.000224449 21 1 -0.000069116 0.000000356 0.000231253 22 8 -0.002459397 0.000015107 -0.001272274 23 8 -0.002456030 -0.000014121 -0.001268623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162844 RMS 0.001060688 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797280 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.67273 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680336 -0.729459 1.459524 2 6 0 0.681490 0.732539 1.458135 3 6 0 1.340590 1.420654 0.513257 4 6 0 2.190531 0.770161 -0.538557 5 6 0 2.189559 -0.773243 -0.536896 6 6 0 1.338416 -1.420405 0.516001 7 1 0 0.094560 -1.224180 2.231088 8 1 0 0.096550 1.229640 2.228803 9 1 0 1.308689 2.507911 0.468885 10 1 0 1.304766 -2.507691 0.473663 11 1 0 3.232739 -1.132695 -0.399188 12 1 0 1.882848 -1.144168 -1.535735 13 1 0 3.234218 1.128587 -0.402057 14 1 0 1.883865 1.139332 -1.538064 15 6 0 -2.407505 0.001018 0.350282 16 6 0 -0.894986 -0.673590 -1.229514 17 6 0 -0.894447 0.671872 -1.230597 18 1 0 -2.151941 0.001799 1.417252 19 1 0 -0.390710 -1.452284 -1.757027 20 1 0 -0.389514 1.449313 -1.759331 21 1 0 -3.476546 0.001230 0.101485 22 8 0 -1.793811 -1.166810 -0.269933 23 8 0 -1.792905 1.167352 -0.271847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461999 0.000000 3 C 2.440153 1.341905 0.000000 4 C 2.919225 2.503077 1.500618 0.000000 5 C 2.503071 2.919212 2.576190 1.543405 0.000000 6 C 1.341906 2.440151 2.841062 2.576193 1.500618 7 H 1.087747 2.184191 3.390970 4.005174 3.500585 8 H 2.184186 1.087748 2.127727 3.500594 4.005162 9 H 3.443364 2.126955 1.088629 2.193709 3.543091 10 H 2.126956 3.443363 3.928708 3.543089 2.193718 11 H 3.183107 3.665736 3.306415 2.174048 1.111933 12 H 3.254166 3.732097 3.327270 2.180296 1.108755 13 H 3.666079 3.183329 2.123424 1.111929 2.174040 14 H 3.731809 3.253981 2.140610 1.108759 2.180304 15 C 3.361366 3.362194 4.011252 4.745898 4.745478 16 C 3.116999 3.418469 3.524331 3.475953 3.162921 17 C 3.417663 3.117136 2.932080 3.163173 3.475726 18 H 2.925460 2.926428 3.876613 4.824171 4.823692 19 H 3.466384 4.032410 4.050354 3.617559 2.933873 20 H 4.031458 3.465963 2.856350 2.933967 3.617418 21 H 4.433717 4.434476 5.038762 5.754708 5.754310 22 O 3.050197 3.566632 4.139182 4.438355 4.011658 23 O 3.565454 3.050333 3.240269 4.012064 4.438038 6 7 8 9 10 6 C 0.000000 7 H 2.127723 0.000000 8 H 3.390968 2.453822 0.000000 9 H 3.928711 4.302088 2.490094 0.000000 10 H 1.088630 2.490088 4.302087 5.015605 0.000000 11 H 2.123395 4.095716 4.724685 4.208269 2.523799 12 H 2.140638 4.170531 4.795579 4.205454 2.496208 13 H 3.306699 4.725084 4.095925 2.523636 4.208585 14 H 3.327003 4.795238 4.170365 2.496334 4.205137 15 C 4.009967 3.361379 3.362833 4.484269 4.482165 16 C 2.931320 3.641169 4.070060 4.226427 3.332213 17 C 3.523337 4.068956 3.641515 3.333629 4.225004 18 H 3.875243 2.685538 2.687363 4.376751 4.374554 19 H 2.856142 4.024000 4.828766 4.850339 2.994078 20 H 4.049464 4.827559 4.023646 2.994907 4.849198 21 H 5.037532 4.334701 4.336068 5.414508 5.412406 22 O 3.239266 3.134380 3.944632 4.865689 3.457177 23 O 4.137918 3.942922 3.134832 3.459142 4.863876 11 12 13 14 15 11 H 0.000000 12 H 1.764675 0.000000 13 H 2.261285 2.876951 0.000000 14 H 2.877257 2.283501 1.764677 0.000000 15 C 5.801669 4.824483 5.802281 4.824672 0.000000 16 C 4.235367 2.834003 4.580705 3.332252 2.288791 17 C 4.580542 3.332338 4.235675 2.834091 2.288792 18 H 5.794938 5.129609 5.795709 5.129874 1.097151 19 H 3.882686 2.304988 4.651553 3.455157 3.258880 20 H 4.651609 3.455396 3.882846 2.305059 3.258882 21 H 6.822827 5.719748 6.823404 5.719912 1.097610 22 O 5.028327 3.888519 5.528778 4.522361 1.457776 23 O 5.528430 4.522356 5.028959 3.888796 1.457776 16 17 18 19 20 16 C 0.000000 17 C 1.345463 0.000000 18 H 3.006901 3.006891 0.000000 19 H 1.067206 2.245644 3.910542 0.000000 20 H 2.245646 1.067207 3.910515 2.901598 0.000000 21 H 2.981843 2.981851 1.867036 3.884475 3.884501 22 O 1.404260 2.261080 2.083386 2.064373 3.321815 23 O 2.261074 1.404255 2.083381 3.321808 2.064369 21 22 23 21 H 0.000000 22 O 2.081794 0.000000 23 O 2.081793 2.334164 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104494 0.9391657 0.8878024 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1296190309 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.512014426872E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.77D-08 Max=8.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 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 0.001279670 -0.000011060 0.000589148 2 6 0.001277056 0.000010351 0.000587583 3 6 0.002452068 0.000043489 0.001492005 4 6 0.001396442 0.000004462 0.000680645 5 6 0.001399104 -0.000004685 0.000682114 6 6 0.002456845 -0.000044166 0.001495376 7 1 0.000097176 0.000001042 0.000042519 8 1 0.000096788 -0.000001119 0.000042270 9 1 0.000317008 -0.000007019 0.000206461 10 1 0.000317759 0.000007007 0.000206964 11 1 0.000114764 -0.000004208 -0.000073662 12 1 -0.000010426 0.000013696 0.000105223 13 1 0.000114380 0.000004235 -0.000073821 14 1 -0.000010720 -0.000013714 0.000105123 15 6 -0.000502882 0.000000839 0.000345628 16 6 -0.002831159 0.000001638 -0.001895105 17 6 -0.002830831 -0.000001751 -0.001894703 18 1 0.000137675 -0.000000160 -0.000039995 19 1 -0.000279769 0.000001210 -0.000198676 20 1 -0.000279812 -0.000001261 -0.000198685 21 1 -0.000058335 0.000000318 0.000216582 22 8 -0.002327778 0.000013905 -0.001212951 23 8 -0.002325021 -0.000013050 -0.001210044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831159 RMS 0.000958036 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003775723 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.93059 # 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 0.686742 -0.729471 1.462561 2 6 0 0.687884 0.732548 1.461164 3 6 0 1.352194 1.420816 0.520218 4 6 0 2.197339 0.770138 -0.535198 5 6 0 2.196381 -0.773221 -0.533530 6 6 0 1.350044 -1.420570 0.522977 7 1 0 0.100506 -1.224131 2.233821 8 1 0 0.102474 1.229587 2.231523 9 1 0 1.326148 2.508406 0.480086 10 1 0 1.322266 -2.508192 0.484893 11 1 0 3.240164 -1.133125 -0.402762 12 1 0 1.882588 -1.143619 -1.530496 13 1 0 3.241622 1.129019 -0.405641 14 1 0 1.883588 1.138780 -1.532832 15 6 0 -2.409967 0.001022 0.351908 16 6 0 -0.908549 -0.673578 -1.238555 17 6 0 -0.908008 0.671859 -1.239637 18 1 0 -2.143638 0.001791 1.416320 19 1 0 -0.406503 -1.452222 -1.768231 20 1 0 -0.405308 1.449248 -1.770536 21 1 0 -3.481389 0.001248 0.113773 22 8 0 -1.802385 -1.166804 -0.274426 23 8 0 -1.801471 1.167349 -0.276330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462020 0.000000 3 C 2.440199 1.341790 0.000000 4 C 2.919208 2.503065 1.500519 0.000000 5 C 2.503059 2.919196 2.576206 1.543361 0.000000 6 C 1.341791 2.440198 2.841389 2.576209 1.500518 7 H 1.087751 2.184171 3.391003 4.005158 3.500606 8 H 2.184166 1.087752 2.127659 3.500614 4.005147 9 H 3.443536 2.126868 1.088641 2.193479 3.543134 10 H 2.126869 3.443536 3.929281 3.543132 2.193487 11 H 3.187841 3.670026 3.307407 2.174267 1.111807 12 H 3.249609 3.727915 3.326120 2.179944 1.108874 13 H 3.670365 3.188060 2.124217 1.111803 2.174259 14 H 3.727624 3.249422 2.139378 1.108878 2.179952 15 C 3.369982 3.370795 4.024674 4.754553 4.754145 16 C 3.137532 3.437190 3.548342 3.496508 3.185526 17 C 3.436397 3.137655 2.960834 3.185761 3.496294 18 H 2.923685 2.924643 3.877819 4.821086 4.820615 19 H 3.486484 4.049679 4.072391 3.638578 2.959820 20 H 4.048742 3.486060 2.887417 2.959903 3.638453 21 H 4.441452 4.442195 5.054097 5.767175 5.766790 22 O 3.066617 3.580678 4.156755 4.451690 4.026434 23 O 3.579507 3.066729 3.262566 4.026819 4.451380 6 7 8 9 10 6 C 0.000000 7 H 2.127656 0.000000 8 H 3.391001 2.453719 0.000000 9 H 3.929283 4.302280 2.490037 0.000000 10 H 1.088642 2.490032 4.302278 5.016601 0.000000 11 H 2.124188 4.100891 4.729372 4.207568 2.521324 12 H 2.139406 4.165619 4.791002 4.205871 2.497561 13 H 3.307689 4.729765 4.101097 2.521162 4.207883 14 H 3.325853 4.790658 4.165451 2.497690 4.205556 15 C 4.023416 3.368244 3.369671 4.501328 4.499267 16 C 2.960107 3.657690 4.084807 4.251190 3.363423 17 C 3.547375 4.083722 3.658016 3.364788 4.249805 18 H 3.876466 2.684656 2.686459 4.381674 4.379505 19 H 2.887230 4.040484 4.842437 4.872739 3.029898 20 H 4.071526 4.841247 4.040120 3.030685 4.871632 21 H 5.052896 4.338908 4.340248 5.434375 5.432321 22 O 3.261604 3.148902 3.956129 4.885097 3.484154 23 O 4.155509 3.954434 3.149318 3.486057 4.883317 11 12 13 14 15 11 H 0.000000 12 H 1.764910 0.000000 13 H 2.262147 2.877005 0.000000 14 H 2.877310 2.282401 1.764911 0.000000 15 C 5.812039 4.824902 5.812634 4.825076 0.000000 16 C 4.256942 2.845455 4.600763 3.341746 2.288868 17 C 4.600615 3.341854 4.257226 2.845520 2.288869 18 H 5.795034 5.119198 5.795793 5.119452 1.097225 19 H 3.906983 2.322002 4.672074 3.466009 3.258954 20 H 4.672144 3.466273 3.907119 2.322055 3.258955 21 H 6.836145 5.725957 6.836704 5.726103 1.097566 22 O 5.044295 3.893235 5.543467 4.526113 1.457830 23 O 5.543126 4.526123 5.044896 3.893491 1.457830 16 17 18 19 20 16 C 0.000000 17 C 1.345438 0.000000 18 H 3.004985 3.004976 0.000000 19 H 1.067189 2.245582 3.908089 0.000000 20 H 2.245584 1.067190 3.908065 2.901472 0.000000 21 H 2.983905 2.983911 1.867138 3.887086 3.887107 22 O 1.404194 2.261023 2.083432 2.064317 3.321731 23 O 2.261017 1.404189 2.083427 3.321725 2.064313 21 22 23 21 H 0.000000 22 O 2.081849 0.000000 23 O 2.081849 2.334154 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8061842 0.9311501 0.8816065 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6025847396 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000377 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.517802388403E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 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 0.001256185 -0.000007104 0.000591434 2 6 0.001253945 0.000006395 0.000590096 3 6 0.002131708 0.000028591 0.001268455 4 6 0.001300131 0.000003356 0.000634241 5 6 0.001302528 -0.000003536 0.000635598 6 6 0.002135919 -0.000029176 0.001271367 7 1 0.000099900 0.000000974 0.000046153 8 1 0.000099575 -0.000001049 0.000045946 9 1 0.000263920 -0.000006164 0.000168834 10 1 0.000264580 0.000006161 0.000169268 11 1 0.000106488 -0.000003533 -0.000049264 12 1 0.000008487 0.000010849 0.000091705 13 1 0.000106147 0.000003589 -0.000049424 14 1 0.000008211 -0.000010898 0.000091609 15 6 -0.000471302 0.000000736 0.000295665 16 6 -0.002535335 0.000001306 -0.001662061 17 6 -0.002534998 -0.000001347 -0.001661679 18 1 0.000126226 -0.000000144 -0.000045210 19 1 -0.000251480 0.000001360 -0.000175450 20 1 -0.000251494 -0.000001398 -0.000175437 21 1 -0.000048482 0.000000278 0.000199843 22 8 -0.002186547 0.000013549 -0.001141996 23 8 -0.002184312 -0.000012794 -0.001139694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535335 RMS 0.000865874 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003860344 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.18846 # 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 0.693704 -0.729478 1.465911 2 6 0 0.694835 0.732551 1.464507 3 6 0 1.363416 1.420929 0.526808 4 6 0 2.204378 0.770119 -0.531732 5 6 0 2.203432 -0.773202 -0.530057 6 6 0 1.361287 -1.420686 0.529583 7 1 0 0.107237 -1.224076 2.237039 8 1 0 0.109185 1.229527 2.234728 9 1 0 1.342313 2.508764 0.490268 10 1 0 1.338472 -2.508555 0.495103 11 1 0 3.247697 -1.133511 -0.405318 12 1 0 1.883440 -1.143130 -1.525343 13 1 0 3.249134 1.129409 -0.408208 14 1 0 1.884422 1.138286 -1.527686 15 6 0 -2.412546 0.001026 0.353433 16 6 0 -0.922062 -0.673569 -1.247385 17 6 0 -0.921519 0.671850 -1.248464 18 1 0 -2.135190 0.001784 1.415108 19 1 0 -0.422277 -1.452157 -1.779250 20 1 0 -0.421082 1.449181 -1.781554 21 1 0 -3.486292 0.001266 0.126260 22 8 0 -1.811305 -1.166799 -0.279111 23 8 0 -1.810382 1.167346 -0.281006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440221 1.341694 0.000000 4 C 2.919161 2.503019 1.500427 0.000000 5 C 2.503014 2.919151 2.576200 1.543322 0.000000 6 C 1.341695 2.440220 2.841618 2.576202 1.500427 7 H 1.087754 2.184140 3.391007 4.005110 3.500592 8 H 2.184135 1.087756 2.127609 3.500599 4.005101 9 H 3.443659 2.126806 1.088653 2.193291 3.543147 10 H 2.126807 3.443658 3.929691 3.543146 2.193298 11 H 3.191805 3.673627 3.308253 2.174465 1.111697 12 H 3.245639 3.724267 3.325079 2.179629 1.108979 13 H 3.673963 3.192022 2.124894 1.111694 2.174458 14 H 3.723973 3.245452 2.138290 1.108983 2.179637 15 C 3.379354 3.380152 4.037829 4.763508 4.763112 16 C 3.158448 3.456281 3.571847 3.517246 3.208301 17 C 3.455502 3.158559 2.988919 3.208519 3.517045 18 H 2.922322 2.923269 3.878568 4.817922 4.817459 19 H 3.506956 4.067289 4.094048 3.659798 2.985936 20 H 4.066366 3.506528 2.917836 2.986004 3.659687 21 H 4.449834 4.450562 5.069077 5.779949 5.779578 22 O 3.084059 3.595618 4.174290 4.465554 4.041783 23 O 3.594455 3.084149 3.284792 4.042147 4.465250 6 7 8 9 10 6 C 0.000000 7 H 2.127605 0.000000 8 H 3.391005 2.453605 0.000000 9 H 3.929693 4.302408 2.490019 0.000000 10 H 1.088654 2.490013 4.302407 5.017322 0.000000 11 H 2.124865 4.105209 4.733292 4.206985 2.519255 12 H 2.138317 4.161366 4.787026 4.206166 2.498714 13 H 3.308535 4.733681 4.105413 2.519096 4.207301 14 H 3.324810 4.786679 4.161196 2.498846 4.205851 15 C 4.036596 3.376115 3.377516 4.517349 4.515329 16 C 2.988223 3.674741 4.100043 4.274818 3.393147 17 C 3.570905 4.098976 3.675049 3.394463 4.273471 18 H 3.877232 2.684544 2.686326 4.385580 4.383439 19 H 2.917670 4.057460 4.856532 4.894219 3.064130 20 H 4.093206 4.855359 4.057087 3.064874 4.893145 21 H 5.067903 4.343996 4.345310 5.453025 5.451018 22 O 3.283868 3.164663 3.968633 4.903775 3.510101 23 O 4.173063 3.966953 3.165047 3.511944 4.902028 11 12 13 14 15 11 H 0.000000 12 H 1.765147 0.000000 13 H 2.262922 2.877072 0.000000 14 H 2.877376 2.281417 1.765148 0.000000 15 C 5.822476 4.826426 5.823054 4.826582 0.000000 16 C 4.278728 2.858074 4.621019 3.352273 2.288938 17 C 4.620886 3.352403 4.278988 2.858117 2.288938 18 H 5.794680 5.109449 5.795426 5.109692 1.097306 19 H 3.931658 2.340149 4.692919 3.477720 3.259025 20 H 4.693001 3.478008 3.931770 2.340182 3.259026 21 H 6.849591 5.733363 6.850133 5.733491 1.097515 22 O 5.060685 3.899332 5.558532 4.531087 1.457881 23 O 5.558197 4.531114 5.061257 3.899568 1.457881 16 17 18 19 20 16 C 0.000000 17 C 1.345419 0.000000 18 H 3.002774 3.002766 0.000000 19 H 1.067176 2.245524 3.905373 0.000000 20 H 2.245526 1.067177 3.905352 2.901339 0.000000 21 H 2.986232 2.986237 1.867246 3.889935 3.889952 22 O 1.404130 2.260971 2.083475 2.064278 3.321657 23 O 2.260966 1.404126 2.083469 3.321651 2.064274 21 22 23 21 H 0.000000 22 O 2.081894 0.000000 23 O 2.081894 2.334146 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020440 0.9230992 0.8753320 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0729896128 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000395 0.000000 0.000255 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.523005684978E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.32D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 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 0.001218031 -0.000004126 0.000585405 2 6 0.001216115 0.000003440 0.000584267 3 6 0.001855362 0.000018702 0.001079263 4 6 0.001204530 0.000002373 0.000586967 5 6 0.001206695 -0.000002523 0.000588220 6 6 0.001859072 -0.000019217 0.001081779 7 1 0.000100310 0.000000913 0.000048271 8 1 0.000100038 -0.000000985 0.000048101 9 1 0.000219596 -0.000004879 0.000137598 10 1 0.000220173 0.000004878 0.000137972 11 1 0.000098686 -0.000002959 -0.000030388 12 1 0.000022340 0.000008483 0.000079559 13 1 0.000098382 0.000003037 -0.000030547 14 1 0.000022079 -0.000008556 0.000079467 15 6 -0.000445828 0.000000644 0.000245519 16 6 -0.002271387 0.000001099 -0.001460471 17 6 -0.002271062 -0.000001083 -0.001460121 18 1 0.000113116 -0.000000130 -0.000049194 19 1 -0.000225627 0.000001440 -0.000154717 20 1 -0.000225622 -0.000001468 -0.000154691 21 1 -0.000039850 0.000000241 0.000181609 22 8 -0.002038470 0.000013669 -0.001062838 23 8 -0.002036680 -0.000012994 -0.001061028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271387 RMS 0.000782717 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004062747 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.44633 # 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 0.701173 -0.729482 1.469554 2 6 0 0.702292 0.732551 1.468144 3 6 0 1.374277 1.421006 0.533054 4 6 0 2.211611 0.770101 -0.528183 5 6 0 2.210678 -0.773186 -0.526500 6 6 0 1.372170 -1.420766 0.535843 7 1 0 0.114682 -1.224017 2.240708 8 1 0 0.116612 1.229463 2.238386 9 1 0 1.357281 2.509020 0.499501 10 1 0 1.353478 -2.508815 0.504362 11 1 0 3.255327 -1.133853 -0.406960 12 1 0 1.885293 -1.142697 -1.520294 13 1 0 3.256743 1.129757 -0.409863 14 1 0 1.886256 1.137846 -1.522646 15 6 0 -2.415268 0.001030 0.354815 16 6 0 -0.935518 -0.673562 -1.256016 17 6 0 -0.934974 0.671843 -1.257093 18 1 0 -2.126781 0.001776 1.413608 19 1 0 -0.437996 -1.452089 -1.790066 20 1 0 -0.436800 1.449112 -1.792369 21 1 0 -3.491246 0.001284 0.138749 22 8 0 -1.820507 -1.166793 -0.283939 23 8 0 -1.819577 1.167344 -0.285827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462033 0.000000 3 C 2.440225 1.341613 0.000000 4 C 2.919096 2.502952 1.500343 0.000000 5 C 2.502948 2.919087 2.576179 1.543288 0.000000 6 C 1.341614 2.440224 2.841774 2.576181 1.500343 7 H 1.087757 2.184101 3.390989 4.005043 3.500555 8 H 2.184097 1.087758 2.127573 3.500563 4.005036 9 H 3.443744 2.126763 1.088664 2.193137 3.543139 10 H 2.126764 3.443744 3.929981 3.543139 2.193143 11 H 3.195078 3.676610 3.308970 2.174645 1.111603 12 H 3.242234 3.721130 3.324147 2.179350 1.109073 13 H 3.676944 3.195293 2.125464 1.111599 2.174637 14 H 3.720833 3.242045 2.137336 1.109076 2.179358 15 C 3.389469 3.390252 4.050772 4.772752 4.772369 16 C 3.179720 3.475719 3.594877 3.538125 3.231203 17 C 3.474952 3.179818 3.016374 3.231402 3.537937 18 H 2.921505 2.922441 3.879045 4.814823 4.814367 19 H 3.527746 4.085198 4.115325 3.681154 3.012140 20 H 4.084286 3.527313 2.947606 3.012192 3.681056 21 H 4.458860 4.459574 5.083739 5.792966 5.792607 22 O 3.102395 3.611346 4.191757 4.479865 4.057613 23 O 3.610192 3.102464 3.306904 4.057957 4.479568 6 7 8 9 10 6 C 0.000000 7 H 2.127569 0.000000 8 H 3.390987 2.453481 0.000000 9 H 3.929982 4.302490 2.490030 0.000000 10 H 1.088665 2.490024 4.302488 5.017839 0.000000 11 H 2.125436 4.108762 4.736523 4.206515 2.517550 12 H 2.137363 4.157742 4.783624 4.206353 2.499668 13 H 3.309251 4.736911 4.108964 2.517392 4.206832 14 H 3.323877 4.783273 4.157571 2.499802 4.206038 15 C 4.049564 3.384964 3.386341 4.532447 4.530468 16 C 3.015709 3.692289 4.115741 4.297394 3.421490 17 C 3.593960 4.114690 3.692580 3.422758 4.296082 18 H 3.877726 2.685297 2.687059 4.388684 4.386571 19 H 2.947463 4.074876 4.871010 4.914826 3.096846 20 H 4.114504 4.869852 4.074494 3.097547 4.913782 21 H 5.082591 4.349978 4.351268 5.470566 5.468603 22 O 3.306015 3.181522 3.982034 4.921759 3.535057 23 O 4.190549 3.980370 3.181876 3.536843 4.920043 11 12 13 14 15 11 H 0.000000 12 H 1.765385 0.000000 13 H 2.263613 2.877148 0.000000 14 H 2.877452 2.280545 1.765386 0.000000 15 C 5.833002 4.828972 5.833564 4.829111 0.000000 16 C 4.300691 2.871743 4.641443 3.363733 2.288997 17 C 4.641323 3.363887 4.300927 2.871761 2.288997 18 H 5.794066 5.100425 5.794801 5.100657 1.097391 19 H 3.956626 2.359274 4.714020 3.490190 3.259091 20 H 4.714113 3.490503 3.956712 2.359285 3.259091 21 H 6.863132 5.741802 6.863656 5.741910 1.097457 22 O 5.077432 3.906675 5.573910 4.537163 1.457929 23 O 5.573583 4.537208 5.077974 3.906890 1.457929 16 17 18 19 20 16 C 0.000000 17 C 1.345405 0.000000 18 H 3.000346 3.000339 0.000000 19 H 1.067165 2.245469 3.902466 0.000000 20 H 2.245471 1.067167 3.902448 2.901201 0.000000 21 H 2.988734 2.988737 1.867359 3.892936 3.892950 22 O 1.404071 2.260924 2.083512 2.064255 3.321591 23 O 2.260920 1.404066 2.083506 3.321585 2.064252 21 22 23 21 H 0.000000 22 O 2.081931 0.000000 23 O 2.081931 2.334137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980217 0.9150351 0.8689971 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5417846457 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.527687203420E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 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 0.001167482 -0.000002012 0.000571209 2 6 0.001165848 0.000001359 0.000570244 3 6 0.001618641 0.000012258 0.000920833 4 6 0.001110160 0.000001585 0.000539382 5 6 0.001112129 -0.000001713 0.000540539 6 6 0.001621904 -0.000012715 0.000923008 7 1 0.000098741 0.000000855 0.000048987 8 1 0.000098515 -0.000000922 0.000048849 9 1 0.000183142 -0.000003577 0.000112159 10 1 0.000183645 0.000003576 0.000112480 11 1 0.000091149 -0.000002459 -0.000016377 12 1 0.000031773 0.000006570 0.000068889 13 1 0.000090876 0.000002552 -0.000016535 14 1 0.000031526 -0.000006660 0.000068802 15 6 -0.000425253 0.000000561 0.000196545 16 6 -0.002035575 0.000000945 -0.001285658 17 6 -0.002035286 -0.000000888 -0.001285357 18 1 0.000099014 -0.000000118 -0.000051782 19 1 -0.000202193 0.000001465 -0.000136349 20 1 -0.000202177 -0.000001485 -0.000136317 21 1 -0.000032614 0.000000209 0.000162504 22 8 -0.001886430 0.000013948 -0.000978737 23 8 -0.001885018 -0.000013332 -0.000977319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035575 RMS 0.000707281 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004351246 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 6.70420 # 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 0.709093 -0.729482 1.473465 2 6 0 0.710202 0.732547 1.472048 3 6 0 1.384817 1.421057 0.538993 4 6 0 2.219002 0.770086 -0.524573 5 6 0 2.218082 -0.773171 -0.522882 6 6 0 1.382732 -1.420820 0.541796 7 1 0 0.122763 -1.223953 2.244785 8 1 0 0.124675 1.229394 2.242453 9 1 0 1.371185 2.509202 0.507888 10 1 0 1.367421 -2.509001 0.512775 11 1 0 3.263039 -1.134155 -0.407819 12 1 0 1.888012 -1.142315 -1.515360 13 1 0 3.264434 1.130067 -0.410735 14 1 0 1.888955 1.137457 -1.517720 15 6 0 -2.418165 0.001034 0.356017 16 6 0 -0.948918 -0.673557 -1.264466 17 6 0 -0.948372 0.671838 -1.265541 18 1 0 -2.118594 0.001769 1.411817 19 1 0 -0.453642 -1.452019 -1.800680 20 1 0 -0.452445 1.449041 -1.802981 21 1 0 -3.496248 0.001301 0.151049 22 8 0 -1.829932 -1.166785 -0.288862 23 8 0 -1.828995 1.167339 -0.290743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440217 1.341545 0.000000 4 C 2.919022 2.502875 1.500267 0.000000 5 C 2.502871 2.919014 2.576150 1.543258 0.000000 6 C 1.341546 2.440216 2.841879 2.576152 1.500266 7 H 1.087758 2.184056 3.390956 4.004966 3.500507 8 H 2.184051 1.087759 2.127550 3.500514 4.004959 9 H 3.443803 2.126736 1.088675 2.193010 3.543119 10 H 2.126737 3.443803 3.930184 3.543119 2.193015 11 H 3.197754 3.679056 3.309573 2.174805 1.111523 12 H 3.239345 3.718461 3.323319 2.179103 1.109155 13 H 3.679389 3.197968 2.125940 1.111519 2.174798 14 H 3.718161 3.239155 2.136505 1.109158 2.179111 15 C 3.400306 3.401075 4.063572 4.782279 4.781908 16 C 3.201311 3.495471 3.617484 3.559110 3.254192 17 C 3.494716 3.201398 3.043262 3.254373 3.558936 18 H 2.921359 2.922285 3.879445 4.811929 4.811482 19 H 3.548808 4.103366 4.136251 3.702597 3.038374 20 H 4.102467 3.548370 2.976770 3.038410 3.702512 21 H 4.468526 4.469226 5.098138 5.806168 5.805822 22 O 3.121486 3.627747 4.209143 4.494540 4.073833 23 O 3.626603 3.121537 3.328877 4.074158 4.494252 6 7 8 9 10 6 C 0.000000 7 H 2.127546 0.000000 8 H 3.390954 2.453348 0.000000 9 H 3.930185 4.302536 2.490063 0.000000 10 H 1.088676 2.490057 4.302534 5.018207 0.000000 11 H 2.125911 4.111655 4.739159 4.206147 2.516160 12 H 2.136531 4.154691 4.780744 4.206450 2.500435 13 H 3.309855 4.739546 4.111856 2.516003 4.206465 14 H 3.323047 4.780390 4.154519 2.500571 4.206133 15 C 4.062388 3.394753 3.396107 4.546773 4.544833 16 C 3.042627 3.710294 4.131864 4.319036 3.448604 17 C 3.616591 4.130828 3.710569 3.449827 4.317759 18 H 3.878142 2.686989 2.688731 4.391226 4.389140 19 H 2.976649 4.092682 4.885831 4.934648 3.128187 20 H 4.135451 4.884687 4.092291 3.128847 4.933633 21 H 5.097015 4.356859 4.358126 5.487150 5.485230 22 O 3.328023 3.199321 3.996212 4.939113 3.559105 23 O 4.207954 3.994563 3.199649 3.560837 4.937428 11 12 13 14 15 11 H 0.000000 12 H 1.765620 0.000000 13 H 2.264224 2.877230 0.000000 14 H 2.877534 2.279773 1.765620 0.000000 15 C 5.843644 4.832438 5.844190 4.832558 0.000000 16 C 4.322798 2.886322 4.662001 3.376008 2.289044 17 C 4.661896 3.376186 4.323009 2.886315 2.289043 18 H 5.793390 5.092169 5.794113 5.092388 1.097478 19 H 3.981811 2.379217 4.735315 3.503314 3.259149 20 H 4.735419 3.503654 3.981869 2.379204 3.259149 21 H 6.876741 5.751091 6.877249 5.751178 1.097395 22 O 5.094464 3.915099 5.589539 4.544198 1.457974 23 O 5.589220 4.544263 5.094979 3.915292 1.457974 16 17 18 19 20 16 C 0.000000 17 C 1.345395 0.000000 18 H 2.997782 2.997776 0.000000 19 H 1.067158 2.245417 3.899449 0.000000 20 H 2.245419 1.067160 3.899433 2.901061 0.000000 21 H 2.991322 2.991325 1.867476 3.896003 3.896014 22 O 1.404016 2.260881 2.083544 2.064249 3.321531 23 O 2.260877 1.404012 2.083538 3.321526 2.064245 21 22 23 21 H 0.000000 22 O 2.081961 0.000000 23 O 2.081961 2.334125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941112 0.9069761 0.8626176 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0098017924 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.531900338286E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.95D-08 Max=7.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 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 0.001107086 -0.000000628 0.000549667 2 6 0.001105694 0.000000019 0.000548851 3 6 0.001416700 0.000008107 0.000789150 4 6 0.001017720 0.000001013 0.000492158 5 6 0.001019514 -0.000001126 0.000493232 6 6 0.001419561 -0.000008519 0.000791026 7 1 0.000095554 0.000000798 0.000048484 8 1 0.000095367 -0.000000861 0.000048373 9 1 0.000153528 -0.000002478 0.000091788 10 1 0.000153965 0.000002474 0.000092065 11 1 0.000083782 -0.000002026 -0.000006476 12 1 0.000037504 0.000005062 0.000059676 13 1 0.000083536 0.000002126 -0.000006635 14 1 0.000037266 -0.000005163 0.000059596 15 6 -0.000408251 0.000000486 0.000150048 16 6 -0.001824455 0.000000831 -0.001133574 17 6 -0.001824199 -0.000000740 -0.001133312 18 1 0.000084569 -0.000000102 -0.000052927 19 1 -0.000181074 0.000001455 -0.000120159 20 1 -0.000181057 -0.000001467 -0.000120128 21 1 -0.000026823 0.000000177 0.000143166 22 8 -0.001733295 0.000014128 -0.000892582 23 8 -0.001732191 -0.000013566 -0.000891485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824455 RMS 0.000638514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004673240 at pt 36 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 6.96209 # 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 0.717405 -0.729481 1.477611 2 6 0 0.718504 0.732542 1.476189 3 6 0 1.395087 1.421089 0.544670 4 6 0 2.226516 0.770072 -0.520926 5 6 0 2.225610 -0.773158 -0.519228 6 6 0 1.393023 -1.420855 0.547487 7 1 0 0.131394 -1.223885 2.249218 8 1 0 0.133291 1.229320 2.246876 9 1 0 1.384189 2.509331 0.515553 10 1 0 1.380462 -2.509134 0.520464 11 1 0 3.270817 -1.134420 -0.408036 12 1 0 1.891451 -1.141979 -1.510538 13 1 0 3.272192 1.130342 -0.410967 14 1 0 1.892371 1.137111 -1.512907 15 6 0 -2.421264 0.001037 0.357007 16 6 0 -0.962266 -0.673553 -1.272754 17 6 0 -0.961718 0.671835 -1.273828 18 1 0 -2.110799 0.001763 1.409745 19 1 0 -0.469213 -1.451949 -1.811101 20 1 0 -0.468014 1.448969 -1.813400 21 1 0 -3.501307 0.001317 0.162988 22 8 0 -1.839520 -1.166775 -0.293837 23 8 0 -1.838578 1.167331 -0.295712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462024 0.000000 3 C 2.440202 1.341488 0.000000 4 C 2.918943 2.502794 1.500198 0.000000 5 C 2.502790 2.918936 2.576115 1.543231 0.000000 6 C 1.341488 2.440201 2.841946 2.576117 1.500197 7 H 1.087759 2.184005 3.390913 4.004885 3.500455 8 H 2.184001 1.087760 2.127536 3.500462 4.004878 9 H 3.443844 2.126720 1.088686 2.192903 3.543091 10 H 2.126721 3.443844 3.930325 3.543091 2.192908 11 H 3.199931 3.681053 3.310082 2.174948 1.111455 12 H 3.236909 3.716204 3.322586 2.178885 1.109229 13 H 3.681387 3.200144 2.126335 1.111451 2.174941 14 H 3.715900 3.236716 2.135780 1.109232 2.178893 15 C 3.411841 3.412596 4.076310 4.792082 4.791723 16 C 3.223187 3.515506 3.639736 3.580172 3.277237 17 C 3.514763 3.223263 3.069666 3.277400 3.580012 18 H 2.921995 2.922910 3.879958 4.809375 4.808937 19 H 3.570105 4.121765 4.156876 3.724095 3.064599 20 H 4.120877 3.569662 3.005399 3.064618 3.724023 21 H 4.478821 4.479508 5.112349 5.819509 5.819176 22 O 3.141197 3.644706 4.226443 4.509501 4.090357 23 O 3.643573 3.141232 3.350705 4.090663 4.509222 6 7 8 9 10 6 C 0.000000 7 H 2.127532 0.000000 8 H 3.390911 2.453207 0.000000 9 H 3.930326 4.302556 2.490111 0.000000 10 H 1.088687 2.490106 4.302555 5.018469 0.000000 11 H 2.126306 4.113998 4.741297 4.205865 2.515033 12 H 2.135806 4.152141 4.778321 4.206474 2.501038 13 H 3.310365 4.741685 4.114198 2.514876 4.206185 14 H 3.322312 4.777962 4.151967 2.501176 4.206156 15 C 4.075150 3.405431 3.406763 4.560499 4.558596 16 C 3.069059 3.728706 4.148370 4.339890 3.474675 17 C 3.638865 4.147348 3.728966 3.475853 4.338646 18 H 3.878672 2.689676 2.691398 4.393452 4.391392 19 H 3.005300 4.110831 4.900958 4.953802 3.158343 20 H 4.156097 4.899827 4.110433 3.158963 4.952814 21 H 5.111251 4.364630 4.365877 5.502955 5.501075 22 O 3.349883 3.217902 4.011044 4.955922 3.582359 23 O 4.225274 4.009411 3.218208 3.584040 4.954266 11 12 13 14 15 11 H 0.000000 12 H 1.765849 0.000000 13 H 2.264765 2.877316 0.000000 14 H 2.877622 2.279092 1.765849 0.000000 15 C 5.854430 4.836706 5.854960 4.836806 0.000000 16 C 4.345012 2.901666 4.682665 3.388972 2.289076 17 C 4.682575 3.389177 4.345199 2.901631 2.289076 18 H 5.792843 5.084702 5.793554 5.084907 1.097564 19 H 4.007149 2.399823 4.756755 3.516992 3.259197 20 H 4.756870 3.517359 4.007179 2.399785 3.259197 21 H 6.890402 5.761046 6.890894 5.761112 1.097331 22 O 5.111716 3.924426 5.605361 4.552036 1.458016 23 O 5.605051 4.552123 5.112203 3.924596 1.458015 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.995160 2.995154 0.000000 19 H 1.067154 2.245368 3.896399 0.000000 20 H 2.245370 1.067155 3.896385 2.900919 0.000000 21 H 2.993916 2.993918 1.867597 3.899051 3.899061 22 O 1.403966 2.260841 2.083570 2.064257 3.321478 23 O 2.260838 1.403962 2.083564 3.321474 2.064253 21 22 23 21 H 0.000000 22 O 2.081985 0.000000 23 O 2.081986 2.334107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903073 0.8989374 0.8562067 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4777161805 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.535690547756E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 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 0.001039440 0.000000200 0.000522058 2 6 0.001038262 -0.000000763 0.000521372 3 6 0.001244557 0.000005452 0.000680083 4 6 0.000927990 0.000000636 0.000445999 5 6 0.000929638 -0.000000739 0.000446998 6 6 0.001247057 -0.000005825 0.000681697 7 1 0.000091108 0.000000742 0.000046981 8 1 0.000090955 -0.000000799 0.000046893 9 1 0.000129662 -0.000001653 0.000075682 10 1 0.000130039 0.000001646 0.000075918 11 1 0.000076581 -0.000001653 0.000000099 12 1 0.000040271 0.000003899 0.000051809 13 1 0.000076357 0.000001757 -0.000000062 14 1 0.000040040 -0.000004008 0.000051735 15 6 -0.000393484 0.000000421 0.000107195 16 6 -0.001634940 0.000000722 -0.001000698 17 6 -0.001634731 -0.000000605 -0.001000484 18 1 0.000070372 -0.000000089 -0.000052701 19 1 -0.000162101 0.000001422 -0.000105912 20 1 -0.000162084 -0.000001429 -0.000105884 21 1 -0.000022405 0.000000149 0.000124195 22 8 -0.001581714 0.000014066 -0.000806908 23 8 -0.001580870 -0.000013550 -0.000806065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634940 RMS 0.000575586 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004978158 at pt 36 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.21998 # 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 0.726053 -0.729479 1.481960 2 6 0 0.727143 0.732535 1.480532 3 6 0 1.405142 1.421109 0.550133 4 6 0 2.234123 0.770060 -0.517262 5 6 0 2.233230 -0.773147 -0.515556 6 6 0 1.403098 -1.420878 0.552962 7 1 0 0.140494 -1.223814 2.253953 8 1 0 0.142376 1.229244 2.251603 9 1 0 1.396462 2.509423 0.522625 10 1 0 1.392770 -2.509230 0.527559 11 1 0 3.278646 -1.134654 -0.407752 12 1 0 1.895461 -1.141683 -1.505822 13 1 0 3.280000 1.130588 -0.410700 14 1 0 1.896358 1.136804 -1.508199 15 6 0 -2.424595 0.001041 0.357761 16 6 0 -0.975570 -0.673551 -1.280901 17 6 0 -0.975020 0.671833 -1.281972 18 1 0 -2.103542 0.001756 1.407407 19 1 0 -0.484716 -1.451878 -1.821348 20 1 0 -0.483515 1.448898 -1.823645 21 1 0 -3.506435 0.001332 0.174414 22 8 0 -1.849222 -1.166761 -0.298826 23 8 0 -1.848275 1.167321 -0.300697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462015 0.000000 3 C 2.440182 1.341439 0.000000 4 C 2.918866 2.502714 1.500136 0.000000 5 C 2.502710 2.918860 2.576079 1.543208 0.000000 6 C 1.341439 2.440182 2.841988 2.576080 1.500135 7 H 1.087759 2.183951 3.390863 4.004804 3.500404 8 H 2.183947 1.087760 2.127531 3.500410 4.004798 9 H 3.443872 2.126712 1.088697 2.192812 3.543059 10 H 2.126713 3.443872 3.930423 3.543059 2.192817 11 H 3.201704 3.682687 3.310512 2.175076 1.111397 12 H 3.234853 3.714293 3.321938 2.178693 1.109295 13 H 3.683023 3.201919 2.126663 1.111393 2.175069 14 H 3.713984 3.234658 2.135148 1.109298 2.178701 15 C 3.424042 3.424784 4.089068 4.802156 4.801810 16 C 3.245312 3.535791 3.661703 3.601289 3.300314 17 C 3.535060 3.245377 3.095674 3.300459 3.601143 18 H 2.923503 2.924408 3.880766 4.807284 4.806855 19 H 3.591610 4.140371 4.177264 3.745628 3.090793 20 H 4.139493 3.591163 3.033582 3.090795 3.745569 21 H 4.489734 4.490410 5.126453 5.832955 5.832635 22 O 3.161401 3.662116 4.243664 4.524676 4.107106 23 O 3.660994 3.161422 3.372393 4.107394 4.524408 6 7 8 9 10 6 C 0.000000 7 H 2.127527 0.000000 8 H 3.390862 2.453060 0.000000 9 H 3.930423 4.302559 2.490171 0.000000 10 H 1.088698 2.490166 4.302557 5.018657 0.000000 11 H 2.126635 4.115899 4.743034 4.205653 2.514119 12 H 2.135173 4.150008 4.776280 4.206445 2.501504 13 H 3.310798 4.743426 4.116099 2.513961 4.205976 14 H 3.321661 4.775916 4.149833 2.501645 4.206124 15 C 4.087932 3.416942 3.418254 4.573799 4.571932 16 C 3.095095 3.747476 4.165215 4.360110 3.499897 17 C 3.660856 4.164207 3.747724 3.501034 4.358898 18 H 3.879496 2.693392 2.695096 4.395595 4.393562 19 H 3.033504 4.129283 4.916359 4.972418 3.187524 20 H 4.176504 4.915240 4.128878 3.188105 4.971457 21 H 5.125377 4.373277 4.374506 5.518167 5.516325 22 O 3.371602 3.237113 4.026412 4.972281 3.604947 23 O 4.242514 4.024793 3.237400 3.606579 4.970654 11 12 13 14 15 11 H 0.000000 12 H 1.766071 0.000000 13 H 2.265244 2.877404 0.000000 14 H 2.877712 2.278489 1.766071 0.000000 15 C 5.865387 4.841657 5.865902 4.841735 0.000000 16 C 4.367306 2.917629 4.703407 3.402502 2.289095 17 C 4.703332 3.402737 4.367467 2.917566 2.289094 18 H 5.792597 5.078030 5.793298 5.078218 1.097649 19 H 4.032589 2.420955 4.778299 3.531126 3.259235 20 H 4.778426 3.531523 4.032590 2.420889 3.259235 21 H 6.904108 5.771496 6.904584 5.771539 1.097267 22 O 5.129125 3.934479 5.621320 4.560523 1.458054 23 O 5.621020 4.560635 5.129586 3.934625 1.458054 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.992550 2.992545 0.000000 19 H 1.067152 2.245322 3.893393 0.000000 20 H 2.245324 1.067154 3.893380 2.900777 0.000000 21 H 2.996445 2.996447 1.867721 3.902009 3.902017 22 O 1.403921 2.260804 2.083589 2.064277 3.321431 23 O 2.260801 1.403917 2.083584 3.321427 2.064274 21 22 23 21 H 0.000000 22 O 2.082007 0.000000 23 O 2.082008 2.334083 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866051 0.8909302 0.8497752 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9460524911 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000428 0.000000 0.000264 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.539096964923E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.63D-08 Max=7.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 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 0.000967072 0.000000630 0.000489920 2 6 0.000966080 -0.000001145 0.000489345 3 6 0.001097343 0.000003746 0.000589608 4 6 0.000841767 0.000000418 0.000401570 5 6 0.000843293 -0.000000515 0.000402507 6 6 0.001099513 -0.000004087 0.000590985 7 1 0.000085754 0.000000684 0.000044716 8 1 0.000085630 -0.000000737 0.000044646 9 1 0.000110476 -0.000001086 0.000063037 10 1 0.000110801 0.000001077 0.000063238 11 1 0.000069591 -0.000001337 0.000004113 12 1 0.000040791 0.000003019 0.000045122 13 1 0.000069385 0.000001442 0.000003949 14 1 0.000040565 -0.000003132 0.000045057 15 6 -0.000379699 0.000000362 0.000068919 16 6 -0.001464323 0.000000615 -0.000884074 17 6 -0.001464159 -0.000000480 -0.000883906 18 1 0.000056921 -0.000000077 -0.000051271 19 1 -0.000145069 0.000001376 -0.000093365 20 1 -0.000145057 -0.000001378 -0.000093342 21 1 -0.000019184 0.000000125 0.000106113 22 8 -0.001434057 0.000013695 -0.000723762 23 8 -0.001433432 -0.000013215 -0.000723125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464323 RMS 0.000517861 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005232039 at pt 36 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.47788 # 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 0.734984 -0.729476 1.486478 2 6 0 0.736065 0.732527 1.485044 3 6 0 1.415035 1.421119 0.555428 4 6 0 2.241794 0.770049 -0.513598 5 6 0 2.240916 -0.773137 -0.511882 6 6 0 1.413010 -1.420891 0.558269 7 1 0 0.149984 -1.223741 2.258939 8 1 0 0.151854 1.229165 2.256582 9 1 0 1.408167 2.509490 0.529232 10 1 0 1.404510 -2.509300 0.534187 11 1 0 3.286510 -1.134862 -0.407100 12 1 0 1.899910 -1.141422 -1.501200 13 1 0 3.287843 1.130808 -0.410067 14 1 0 1.900780 1.136530 -1.503587 15 6 0 -2.428178 0.001044 0.358260 16 6 0 -0.988840 -0.673549 -1.288924 17 6 0 -0.988289 0.671833 -1.289994 18 1 0 -2.096945 0.001751 1.404824 19 1 0 -0.500164 -1.451808 -1.831441 20 1 0 -0.498962 1.448828 -1.833737 21 1 0 -3.511649 0.001347 0.185209 22 8 0 -1.858993 -1.166746 -0.303799 23 8 0 -1.858042 1.167309 -0.305665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462004 0.000000 3 C 2.440160 1.341397 0.000000 4 C 2.918793 2.502638 1.500080 0.000000 5 C 2.502635 2.918787 2.576042 1.543187 0.000000 6 C 1.341397 2.440159 2.842013 2.576044 1.500079 7 H 1.087759 2.183893 3.390810 4.004726 3.500356 8 H 2.183890 1.087760 2.127533 3.500362 4.004721 9 H 3.443892 2.126710 1.088707 2.192734 3.543025 10 H 2.126710 3.443892 3.930491 3.543025 2.192738 11 H 3.203164 3.684036 3.310879 2.175192 1.111347 12 H 3.233106 3.712664 3.321361 2.178524 1.109355 13 H 3.684376 3.203380 2.126940 1.111343 2.175184 14 H 3.712350 3.232908 2.134591 1.109359 2.178531 15 C 3.436878 3.437608 4.101923 4.812499 4.812166 16 C 3.267652 3.556297 3.683461 3.622445 3.323408 17 C 3.555577 3.267709 3.121374 3.323534 3.622315 18 H 2.925950 2.926845 3.882021 4.805756 4.805336 19 H 3.613301 4.159166 4.197480 3.767187 3.116946 20 H 4.158300 3.612851 3.061415 3.116931 3.767142 21 H 4.501255 4.501919 5.140528 5.846481 5.846175 22 O 3.181982 3.679881 4.260818 4.540005 4.124013 23 O 3.678770 3.181991 3.393955 4.124283 4.539748 6 7 8 9 10 6 C 0.000000 7 H 2.127529 0.000000 8 H 3.390808 2.452908 0.000000 9 H 3.930491 4.302548 2.490239 0.000000 10 H 1.088708 2.490234 4.302547 5.018793 0.000000 11 H 2.126912 4.117458 4.744459 4.205495 2.513370 12 H 2.134617 4.148212 4.774548 4.206378 2.501862 13 H 3.311169 4.744855 4.117659 2.513211 4.205822 14 H 3.321080 4.774177 4.148034 2.502006 4.206053 15 C 4.100808 3.429227 3.430520 4.586837 4.585005 16 C 3.120821 3.766558 4.182357 4.379848 3.524463 17 C 3.682636 4.181362 3.766795 3.525559 4.378667 18 H 3.880767 2.698154 2.699840 4.397867 4.395858 19 H 3.061357 4.148002 4.932005 4.990629 3.215940 20 H 4.196739 4.930898 4.147592 3.216484 4.989694 21 H 5.139475 4.382779 4.383991 5.532967 5.531161 22 O 3.393192 3.256817 4.042207 4.988284 3.626999 23 O 4.259688 4.040604 3.257087 3.628585 4.986687 11 12 13 14 15 11 H 0.000000 12 H 1.766284 0.000000 13 H 2.265672 2.877491 0.000000 14 H 2.877803 2.277953 1.766284 0.000000 15 C 5.876540 4.847181 5.877039 4.847234 0.000000 16 C 4.389652 2.934083 4.724205 3.416486 2.289101 17 C 4.724146 3.416752 4.389788 2.933988 2.289100 18 H 5.792802 5.072147 5.793492 5.072316 1.097730 19 H 4.058092 2.442489 4.799917 3.545633 3.259265 20 H 4.800057 3.546063 4.058062 2.442395 3.259264 21 H 6.917859 5.782289 6.918318 5.782306 1.097204 22 O 5.146639 3.945093 5.637372 4.569515 1.458090 23 O 5.637082 4.569654 5.147073 3.945213 1.458089 16 17 18 19 20 16 C 0.000000 17 C 1.345382 0.000000 18 H 2.990017 2.990012 0.000000 19 H 1.067153 2.245279 3.890496 0.000000 20 H 2.245281 1.067155 3.890484 2.900637 0.000000 21 H 2.998852 2.998853 1.867846 3.904815 3.904821 22 O 1.403880 2.260769 2.083602 2.064308 3.321388 23 O 2.260766 1.403876 2.083596 3.321384 2.064305 21 22 23 21 H 0.000000 22 O 2.082028 0.000000 23 O 2.082028 2.334055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830005 0.8829633 0.8433317 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4152147610 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000428 0.000000 0.000258 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.542153835070E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.49D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 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 0.000892287 0.000000800 0.000454820 2 6 0.000891469 -0.000001272 0.000454353 3 6 0.000970566 0.000002645 0.000514031 4 6 0.000759763 0.000000319 0.000359434 5 6 0.000761189 -0.000000411 0.000360323 6 6 0.000972442 -0.000002956 0.000515205 7 1 0.000079808 0.000000626 0.000041917 8 1 0.000079712 -0.000000673 0.000041866 9 1 0.000094985 -0.000000725 0.000053105 10 1 0.000095261 0.000000714 0.000053273 11 1 0.000062876 -0.000001070 0.000006263 12 1 0.000039718 0.000002362 0.000039437 13 1 0.000062683 0.000001175 0.000006094 14 1 0.000039493 -0.000002478 0.000039380 15 6 -0.000365806 0.000000311 0.000035865 16 6 -0.001310256 0.000000509 -0.000781212 17 6 -0.001310138 -0.000000359 -0.000781086 18 1 0.000044604 -0.000000065 -0.000048867 19 1 -0.000129766 0.000001326 -0.000082289 20 1 -0.000129759 -0.000001324 -0.000082272 21 1 -0.000016931 0.000000103 0.000089344 22 8 -0.001292322 0.000013024 -0.000644728 23 8 -0.001291878 -0.000012581 -0.000644256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310256 RMS 0.000464853 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005418168 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.73578 # 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 0.744152 -0.729472 1.491134 2 6 0 0.745225 0.732519 1.489697 3 6 0 1.424815 1.421124 0.560596 4 6 0 2.249510 0.770039 -0.509945 5 6 0 2.248646 -0.773128 -0.508221 6 6 0 1.422809 -1.420899 0.563448 7 1 0 0.159796 -1.223666 2.264128 8 1 0 0.161655 1.229084 2.261765 9 1 0 1.419451 2.509538 0.535484 10 1 0 1.415826 -2.509352 0.540459 11 1 0 3.294399 -1.135047 -0.406191 12 1 0 1.904679 -1.141189 -1.496660 13 1 0 3.295709 1.131007 -0.409181 14 1 0 1.905520 1.136283 -1.499055 15 6 0 -2.432030 0.001047 0.358497 16 6 0 -1.002086 -0.673548 -1.296841 17 6 0 -1.001534 0.671834 -1.297910 18 1 0 -2.091096 0.001745 1.402022 19 1 0 -0.515574 -1.451739 -1.841404 20 1 0 -0.514371 1.448759 -1.843699 21 1 0 -3.516966 0.001360 0.195286 22 8 0 -1.868797 -1.166728 -0.308732 23 8 0 -1.867843 1.167294 -0.310595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461992 0.000000 3 C 2.440137 1.341360 0.000000 4 C 2.918725 2.502568 1.500030 0.000000 5 C 2.502565 2.918719 2.576006 1.543169 0.000000 6 C 1.341361 2.440136 2.842025 2.576008 1.500029 7 H 1.087758 2.183834 3.390753 4.004653 3.500314 8 H 2.183830 1.087759 2.127541 3.500319 4.004648 9 H 3.443906 2.126711 1.088717 2.192664 3.542991 10 H 2.126712 3.443906 3.930538 3.542991 2.192668 11 H 3.204387 3.685170 3.311198 2.175296 1.111303 12 H 3.231602 3.711258 3.320845 2.178372 1.109411 13 H 3.685516 3.204606 2.127176 1.111299 2.175289 14 H 3.710937 3.231400 2.134098 1.109415 2.178380 15 C 3.450312 3.451031 4.114937 4.823106 4.822787 16 C 3.290180 3.576998 3.705074 3.643628 3.346506 17 C 3.576290 3.290228 3.146847 3.346613 3.643514 18 H 2.929377 2.930262 3.883846 4.804868 4.804458 19 H 3.635160 4.178137 4.217588 3.788769 3.143057 20 H 4.177282 3.634709 3.088987 3.143024 3.788740 21 H 4.513365 4.514019 5.154646 5.860073 5.859781 22 O 3.202844 3.697918 4.277918 4.555437 4.141021 23 O 3.696819 3.202843 3.415406 4.141274 4.555193 6 7 8 9 10 6 C 0.000000 7 H 2.127537 0.000000 8 H 3.390752 2.452752 0.000000 9 H 3.930538 4.302529 2.490313 0.000000 10 H 1.088718 2.490308 4.302527 5.018894 0.000000 11 H 2.127148 4.118761 4.745649 4.205376 2.512747 12 H 2.134123 4.146678 4.773058 4.206289 2.502139 13 H 3.311493 4.746053 4.118964 2.512585 4.205709 14 H 3.320558 4.772678 4.146498 2.502288 4.205957 15 C 4.113845 3.442225 3.443502 4.599756 4.597957 16 C 3.146319 3.785908 4.199760 4.399239 3.548541 17 C 3.704271 4.198776 3.786136 3.549600 4.398087 18 H 3.882609 2.703955 2.705625 4.400438 4.398455 19 H 3.088947 4.166957 4.947873 5.008556 3.243782 20 H 4.216866 4.946776 4.166545 3.244292 5.007645 21 H 5.153614 4.393105 4.394302 5.547513 5.545742 22 O 3.414670 3.276894 4.058337 5.004019 3.648631 23 O 4.276808 4.056748 3.277151 3.650174 5.002450 11 12 13 14 15 11 H 0.000000 12 H 1.766488 0.000000 13 H 2.266057 2.877577 0.000000 14 H 2.877894 2.277473 1.766488 0.000000 15 C 5.887906 4.853180 5.888390 4.853205 0.000000 16 C 4.412032 2.950915 4.745040 3.430825 2.289096 17 C 4.745000 3.431126 4.412140 2.950786 2.289095 18 H 5.793573 5.067038 5.794252 5.067185 1.097808 19 H 4.083629 2.464329 4.821589 3.560443 3.259287 20 H 4.821744 3.560909 4.083567 2.464203 3.259286 21 H 6.931658 5.793301 6.932101 5.793289 1.097144 22 O 5.164213 3.956128 5.653477 4.578887 1.458123 23 O 5.653199 4.579058 5.164621 3.956219 1.458123 16 17 18 19 20 16 C 0.000000 17 C 1.345383 0.000000 18 H 2.987612 2.987608 0.000000 19 H 1.067157 2.245240 3.887763 0.000000 20 H 2.245241 1.067158 3.887752 2.900499 0.000000 21 H 3.001094 3.001094 1.867971 3.907423 3.907428 22 O 1.403843 2.260736 2.083609 2.064347 3.321350 23 O 2.260734 1.403839 2.083603 3.321346 2.064344 21 22 23 21 H 0.000000 22 O 2.082048 0.000000 23 O 2.082048 2.334023 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7794895 0.8750436 0.8368834 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8855274202 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000424 0.000000 0.000250 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.544891652814E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.36D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 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 0.000817086 0.000000814 0.000418205 2 6 0.000816422 -0.000001241 0.000417834 3 6 0.000860301 0.000001920 0.000450171 4 6 0.000682551 0.000000294 0.000320030 5 6 0.000683899 -0.000000383 0.000320881 6 6 0.000861907 -0.000002207 0.000451160 7 1 0.000073549 0.000000566 0.000038794 8 1 0.000073476 -0.000000610 0.000038758 9 1 0.000082331 -0.000000506 0.000045231 10 1 0.000082564 0.000000494 0.000045370 11 1 0.000056496 -0.000000847 0.000007146 12 1 0.000037613 0.000001874 0.000034578 13 1 0.000056313 0.000000951 0.000006968 14 1 0.000037385 -0.000001992 0.000034528 15 6 -0.000350958 0.000000267 0.000008369 16 6 -0.001170746 0.000000405 -0.000690055 17 6 -0.001170674 -0.000000246 -0.000689968 18 1 0.000033690 -0.000000054 -0.000045751 19 1 -0.000115985 0.000001277 -0.000072475 20 1 -0.000115985 -0.000001273 -0.000072464 21 1 -0.000015385 0.000000084 0.000074192 22 8 -0.001158071 0.000012118 -0.000570921 23 8 -0.001157780 -0.000011708 -0.000570582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170746 RMS 0.000416183 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005534420 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.99368 # 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 0.753515 -0.729469 1.495904 2 6 0 0.754581 0.732510 1.494462 3 6 0 1.434522 1.421124 0.565670 4 6 0 2.257252 0.770031 -0.506314 5 6 0 2.256404 -0.773121 -0.504579 6 6 0 1.432534 -1.420902 0.568533 7 1 0 0.169870 -1.223590 2.269478 8 1 0 0.171721 1.229001 2.267111 9 1 0 1.430433 2.509575 0.541475 10 1 0 1.426838 -2.509392 0.546467 11 1 0 3.302301 -1.135214 -0.405115 12 1 0 1.909677 -1.140980 -1.492187 13 1 0 3.303589 1.131190 -0.408131 14 1 0 1.910485 1.136058 -1.494592 15 6 0 -2.436158 0.001050 0.358469 16 6 0 -1.015317 -0.673548 -1.304668 17 6 0 -1.014764 0.671835 -1.305737 18 1 0 -2.086048 0.001741 1.399028 19 1 0 -0.530960 -1.451672 -1.851255 20 1 0 -0.529758 1.448693 -1.853549 21 1 0 -3.522401 0.001372 0.204593 22 8 0 -1.878606 -1.166709 -0.313608 23 8 0 -1.877650 1.167279 -0.315469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461980 0.000000 3 C 2.440114 1.341329 0.000000 4 C 2.918664 2.502505 1.499985 0.000000 5 C 2.502502 2.918658 2.575972 1.543152 0.000000 6 C 1.341329 2.440113 2.842029 2.575974 1.499985 7 H 1.087757 2.183773 3.390696 4.004586 3.500278 8 H 2.183770 1.087758 2.127553 3.500283 4.004581 9 H 3.443916 2.126716 1.088727 2.192602 3.542957 10 H 2.126716 3.443916 3.930571 3.542958 2.192605 11 H 3.205435 3.686145 3.311479 2.175392 1.111263 12 H 3.230285 3.710026 3.320381 2.178237 1.109464 13 H 3.686499 3.205658 2.127383 1.111259 2.175384 14 H 3.709695 3.230079 2.133654 1.109467 2.178245 15 C 3.464308 3.465016 4.128160 4.833971 4.833667 16 C 3.312869 3.597871 3.726597 3.664832 3.369602 17 C 3.597173 3.312911 3.172159 3.369689 3.664736 18 H 2.933798 2.934674 3.886329 4.804670 4.804272 19 H 3.657175 4.197272 4.237641 3.810375 3.169127 20 H 4.196429 3.656724 3.116372 3.169077 3.810364 21 H 4.526043 4.526688 5.168864 5.873722 5.873445 22 O 3.223907 3.716158 4.294977 4.570932 4.158087 23 O 3.715071 3.223898 3.436761 4.158322 4.570702 6 7 8 9 10 6 C 0.000000 7 H 2.127550 0.000000 8 H 3.390694 2.452593 0.000000 9 H 3.930571 4.302503 2.490391 0.000000 10 H 1.088728 2.490386 4.302502 5.018971 0.000000 11 H 2.127355 4.119877 4.746667 4.205284 2.512217 12 H 2.133680 4.145344 4.771754 4.206187 2.502358 13 H 3.311781 4.747080 4.120083 2.512052 4.205626 14 H 3.320086 4.771363 4.145160 2.502512 4.205847 15 C 4.127088 3.455877 3.457139 4.612669 4.610901 16 C 3.171654 3.805488 4.217388 4.418395 3.572275 17 C 3.725816 4.216415 3.805709 3.573299 4.417272 18 H 3.885107 2.710772 2.712427 4.403439 4.401479 19 H 3.116349 4.186124 4.963941 5.026300 3.271211 20 H 4.236938 4.962855 4.185712 3.271691 5.025414 21 H 5.167852 4.404219 4.405405 5.561936 5.560196 22 O 3.436049 3.297245 4.074725 5.019559 3.669944 23 O 4.293886 4.073149 3.297491 3.671447 5.018016 11 12 13 14 15 11 H 0.000000 12 H 1.766681 0.000000 13 H 2.266407 2.877660 0.000000 14 H 2.877985 2.277040 1.766681 0.000000 15 C 5.899498 4.859573 5.899965 4.859566 0.000000 16 C 4.434429 2.968037 4.765900 3.445441 2.289083 17 C 4.765879 3.445783 4.434509 2.967869 2.289081 18 H 5.794990 5.062683 5.795659 5.062805 1.097881 19 H 4.109180 2.486397 4.843299 3.575501 3.259304 20 H 4.843472 3.576008 4.109086 2.486237 3.259303 21 H 6.945512 5.804438 6.945938 5.804394 1.097087 22 O 5.181811 3.967468 5.669605 4.588537 1.458154 23 O 5.669339 4.588744 5.182193 3.967527 1.458154 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.985374 2.985369 0.000000 19 H 1.067162 2.245203 3.885235 0.000000 20 H 2.245205 1.067163 3.885225 2.900365 0.000000 21 H 3.003141 3.003142 1.868096 3.909804 3.909808 22 O 1.403808 2.260706 2.083610 2.064392 3.321316 23 O 2.260704 1.403805 2.083605 3.321312 2.064388 21 22 23 21 H 0.000000 22 O 2.082068 0.000000 23 O 2.082068 2.333989 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760688 0.8671766 0.8304365 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3572714600 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000419 0.000000 0.000241 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.547337976737E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.36D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.23D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 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 0.000743087 0.000000745 0.000381295 2 6 0.000742566 -0.000001132 0.000381013 3 6 0.000763288 0.000001436 0.000395407 4 6 0.000610522 0.000000316 0.000283633 5 6 0.000611816 -0.000000402 0.000284464 6 6 0.000764646 -0.000001698 0.000396232 7 1 0.000067198 0.000000505 0.000035514 8 1 0.000067150 -0.000000545 0.000035494 9 1 0.000071813 -0.000000380 0.000038879 10 1 0.000072004 0.000000366 0.000038991 11 1 0.000050502 -0.000000660 0.000007238 12 1 0.000034925 0.000001510 0.000030391 13 1 0.000050326 0.000000762 0.000007050 14 1 0.000034690 -0.000001630 0.000030351 15 6 -0.000334581 0.000000230 -0.000013530 16 6 -0.001044123 0.000000308 -0.000608916 17 6 -0.001044091 -0.000000140 -0.000608863 18 1 0.000024327 -0.000000044 -0.000042191 19 1 -0.000103539 0.000001234 -0.000063743 20 1 -0.000103543 -0.000001227 -0.000063736 21 1 -0.000014292 0.000000068 0.000060837 22 8 -0.001032425 0.000011063 -0.000503019 23 8 -0.001032264 -0.000010685 -0.000502789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044123 RMS 0.000371540 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005590900 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.25159 # 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 0.763041 -0.729465 1.500764 2 6 0 0.764101 0.732502 1.499319 3 6 0 1.444185 1.421122 0.570675 4 6 0 2.265009 0.770023 -0.502709 5 6 0 2.264178 -0.773114 -0.500964 6 6 0 1.442214 -1.420903 0.573548 7 1 0 0.180157 -1.223512 2.274956 8 1 0 0.182002 1.228918 2.272587 9 1 0 1.441205 2.509603 0.547275 10 1 0 1.437638 -2.509423 0.552284 11 1 0 3.310211 -1.135366 -0.403936 12 1 0 1.914835 -1.140792 -1.487772 13 1 0 3.311474 1.131359 -0.406983 14 1 0 1.915603 1.135852 -1.490187 15 6 0 -2.440563 0.001053 0.358183 16 6 0 -1.028539 -0.673549 -1.312418 17 6 0 -1.027986 0.671838 -1.313486 18 1 0 -2.081823 0.001737 1.395871 19 1 0 -0.546336 -1.451607 -1.861012 20 1 0 -0.545135 1.448629 -1.863306 21 1 0 -3.527965 0.001383 0.213112 22 8 0 -1.888399 -1.166691 -0.318417 23 8 0 -1.887442 1.167264 -0.320276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461968 0.000000 3 C 2.440091 1.341302 0.000000 4 C 2.918608 2.502448 1.499945 0.000000 5 C 2.502445 2.918603 2.575941 1.543138 0.000000 6 C 1.341302 2.440090 2.842027 2.575942 1.499945 7 H 1.087755 2.183711 3.390638 4.004524 3.500248 8 H 2.183708 1.087756 2.127569 3.500253 4.004519 9 H 3.443923 2.126722 1.088736 2.192546 3.542925 10 H 2.126722 3.443923 3.930594 3.542925 2.192549 11 H 3.206355 3.687003 3.311730 2.175480 1.111227 12 H 3.229113 3.708926 3.319958 2.178115 1.109513 13 H 3.687367 3.206585 2.127568 1.111223 2.175472 14 H 3.708584 3.228900 2.133253 1.109517 2.178123 15 C 3.478825 3.479523 4.141620 4.845086 4.844798 16 C 3.335697 3.618895 3.748073 3.686052 3.392692 17 C 3.618207 3.335734 3.197361 3.392759 3.685977 18 H 2.939202 2.940068 3.889516 4.805186 4.804800 19 H 3.679333 4.216562 4.257681 3.832008 3.195164 20 H 4.215730 3.678883 3.143631 3.195096 3.832017 21 H 4.539264 4.539900 5.183222 5.887423 5.887162 22 O 3.245106 3.734548 4.312003 4.586460 4.175180 23 O 3.733473 3.245092 3.458031 4.175396 4.586247 6 7 8 9 10 6 C 0.000000 7 H 2.127566 0.000000 8 H 3.390637 2.452432 0.000000 9 H 3.930594 4.302473 2.490471 0.000000 10 H 1.088737 2.490467 4.302472 5.019030 0.000000 11 H 2.127539 4.120858 4.747558 4.205209 2.511757 12 H 2.133278 4.144162 4.770591 4.206082 2.502538 13 H 3.312042 4.747985 4.121069 2.511587 4.205562 14 H 3.319654 4.770186 4.143972 2.502697 4.205731 15 C 4.140568 3.470123 3.471375 4.625657 4.623917 16 C 3.196877 3.825266 4.235215 4.437403 3.595771 17 C 3.747312 4.234250 3.825483 3.596764 4.436307 18 H 3.888310 2.718562 2.720204 4.406953 4.405016 19 H 3.143622 4.205479 4.980194 5.043942 3.298352 20 H 4.256998 4.979116 4.205070 3.298805 5.043078 21 H 5.182228 4.416078 4.417254 5.576333 5.574621 22 O 3.457341 3.317791 4.091308 5.034960 3.691012 23 O 4.310932 4.089744 3.318032 3.692480 5.033443 11 12 13 14 15 11 H 0.000000 12 H 1.766863 0.000000 13 H 2.266728 2.877739 0.000000 14 H 2.878073 2.276646 1.766863 0.000000 15 C 5.911319 4.866298 5.911768 4.866254 0.000000 16 C 4.456834 2.985383 4.786775 3.460275 2.289063 17 C 4.786776 3.460665 4.456884 2.985171 2.289062 18 H 5.797098 5.059056 5.797757 5.059146 1.097948 19 H 4.134736 2.508640 4.865040 3.590766 3.259317 20 H 4.865232 3.591320 4.134606 2.508441 3.259316 21 H 6.959426 5.815638 6.959834 5.815556 1.097036 22 O 5.199408 3.979026 5.685733 4.598389 1.458184 23 O 5.685482 4.598639 5.199763 3.979049 1.458183 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.983328 2.983324 0.000000 19 H 1.067169 2.245170 3.882939 0.000000 20 H 2.245172 1.067170 3.882929 2.900237 0.000000 21 H 3.004981 3.004981 1.868220 3.911941 3.911945 22 O 1.403776 2.260677 2.083607 2.064439 3.321285 23 O 2.260675 1.403772 2.083602 3.321282 2.064436 21 22 23 21 H 0.000000 22 O 2.082090 0.000000 23 O 2.082090 2.333955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727353 0.8593671 0.8239967 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8307086209 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.549517970849E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 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 0.000671517 0.000000641 0.000345026 2 6 0.000671130 -0.000000991 0.000344833 3 6 0.000676959 0.000001100 0.000347714 4 6 0.000543879 0.000000362 0.000250380 5 6 0.000545139 -0.000000446 0.000251199 6 6 0.000678085 -0.000001343 0.000348389 7 1 0.000060933 0.000000446 0.000032213 8 1 0.000060908 -0.000000483 0.000032206 9 1 0.000062880 -0.000000308 0.000033632 10 1 0.000063034 0.000000295 0.000033719 11 1 0.000044927 -0.000000502 0.000006896 12 1 0.000031990 0.000001233 0.000026749 13 1 0.000044751 0.000000605 0.000006692 14 1 0.000031745 -0.000001357 0.000026719 15 6 -0.000316403 0.000000202 -0.000030067 16 6 -0.000928998 0.000000218 -0.000536429 17 6 -0.000929011 -0.000000041 -0.000536403 18 1 0.000016549 -0.000000035 -0.000038428 19 1 -0.000092266 0.000001196 -0.000055943 20 1 -0.000092278 -0.000001188 -0.000055941 21 1 -0.000013431 0.000000054 0.000049338 22 8 -0.000916047 0.000009952 -0.000441317 23 8 -0.000915991 -0.000009610 -0.000441177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929011 RMS 0.000330650 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005605742 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 8.50949 # 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 0.772701 -0.729461 1.505695 2 6 0 0.773756 0.732493 1.504248 3 6 0 1.453824 1.421118 0.575631 4 6 0 2.272774 0.770016 -0.499133 5 6 0 2.271963 -0.773108 -0.497375 6 6 0 1.451868 -1.420903 0.578513 7 1 0 0.190617 -1.223435 2.280533 8 1 0 0.192459 1.228834 2.278164 9 1 0 1.451831 2.509624 0.552935 10 1 0 1.448288 -2.509448 0.557957 11 1 0 3.318126 -1.135505 -0.402695 12 1 0 1.920109 -1.140623 -1.483406 13 1 0 3.319361 1.131518 -0.405781 14 1 0 1.920831 1.135661 -1.485830 15 6 0 -2.445237 0.001056 0.357653 16 6 0 -1.041757 -0.673550 -1.320099 17 6 0 -1.041204 0.671841 -1.321167 18 1 0 -2.078409 0.001733 1.392576 19 1 0 -0.561710 -1.451545 -1.870687 20 1 0 -0.560511 1.448568 -1.872981 21 1 0 -3.533664 0.001393 0.220856 22 8 0 -1.898162 -1.166672 -0.323154 23 8 0 -1.897205 1.167249 -0.325012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461955 0.000000 3 C 2.440069 1.341278 0.000000 4 C 2.918559 2.502398 1.499910 0.000000 5 C 2.502395 2.918553 2.575911 1.543125 0.000000 6 C 1.341278 2.440069 2.842023 2.575913 1.499909 7 H 1.087752 2.183649 3.390581 4.004468 3.500224 8 H 2.183646 1.087753 2.127589 3.500229 4.004463 9 H 3.443929 2.126729 1.088745 2.192494 3.542894 10 H 2.126730 3.443929 3.930610 3.542894 2.192497 11 H 3.207181 3.687772 3.311957 2.175562 1.111194 12 H 3.228053 3.707933 3.319573 2.178005 1.109561 13 H 3.688152 3.207419 2.127737 1.111190 2.175553 14 H 3.707574 3.227831 2.132886 1.109564 2.178012 15 C 3.493820 3.494509 4.155330 4.856440 4.856169 16 C 3.358645 3.640053 3.769529 3.707288 3.415776 17 C 3.639375 3.358680 3.222487 3.415821 3.707235 18 H 2.945551 2.946409 3.893421 4.806414 4.806041 19 H 3.701623 4.235998 4.277737 3.853672 3.221174 20 H 4.235177 3.701177 3.170804 3.221086 3.853706 21 H 4.552992 4.553622 5.197742 5.901177 5.900933 22 O 3.266397 3.753049 4.329005 4.602003 4.192277 23 O 3.751985 3.266380 3.479224 4.192473 4.601810 6 7 8 9 10 6 C 0.000000 7 H 2.127586 0.000000 8 H 3.390580 2.452271 0.000000 9 H 3.930610 4.302439 2.490554 0.000000 10 H 1.088746 2.490549 4.302438 5.019076 0.000000 11 H 2.127707 4.121742 4.748357 4.205145 2.511348 12 H 2.132912 4.143095 4.769540 4.205980 2.502691 13 H 3.312282 4.748802 4.121959 2.511171 4.205513 14 H 3.319255 4.769116 4.142898 2.502858 4.205614 15 C 4.154296 3.484907 3.486150 4.638770 4.637056 16 C 3.222023 3.845215 4.253217 4.456325 3.619108 17 C 3.768789 4.252259 3.845433 3.620073 4.455254 18 H 3.892230 2.727267 2.728899 4.411021 4.409106 19 H 3.170806 4.225004 4.996615 5.061536 3.325291 20 H 4.277073 4.995546 4.224601 3.325722 5.060695 21 H 5.196766 4.428628 4.429800 5.590766 5.589080 22 O 3.478554 3.338474 4.108041 5.050261 3.711890 23 O 4.327953 4.106487 3.338715 3.713328 5.048768 11 12 13 14 15 11 H 0.000000 12 H 1.767035 0.000000 13 H 2.267025 2.877812 0.000000 14 H 2.878161 2.276285 1.767034 0.000000 15 C 5.923365 4.873313 5.923796 4.873223 0.000000 16 C 4.479242 3.002911 4.807660 3.475290 2.289040 17 C 4.807686 3.475734 4.479259 3.002648 2.289038 18 H 5.799905 5.056125 5.800554 5.056178 1.098011 19 H 4.160289 2.531025 4.886806 3.606211 3.259328 20 H 4.887024 3.606821 4.160121 2.530781 3.259327 21 H 6.973405 5.826865 6.973795 5.826736 1.096990 22 O 5.216987 3.990746 5.701846 4.608390 1.458211 23 O 5.701612 4.608691 5.217313 3.990726 1.458210 16 17 18 19 20 16 C 0.000000 17 C 1.345392 0.000000 18 H 2.981486 2.981482 0.000000 19 H 1.067177 2.245140 3.880886 0.000000 20 H 2.245142 1.067178 3.880877 2.900114 0.000000 21 H 3.006608 3.006608 1.868340 3.913833 3.913836 22 O 1.403745 2.260650 2.083600 2.064488 3.321258 23 O 2.260648 1.403741 2.083595 3.321255 2.064485 21 22 23 21 H 0.000000 22 O 2.082112 0.000000 23 O 2.082113 2.333923 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694863 0.8516193 0.8175691 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3060919538 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.551454753738E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.00D-08 Max=6.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 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 0.000603215 0.000000521 0.000310066 2 6 0.000602961 -0.000000839 0.000309956 3 6 0.000599403 0.000000861 0.000305606 4 6 0.000482642 0.000000415 0.000220259 5 6 0.000483891 -0.000000494 0.000221087 6 6 0.000600314 -0.000001085 0.000306140 7 1 0.000054873 0.000000385 0.000028979 8 1 0.000054868 -0.000000419 0.000028985 9 1 0.000055135 -0.000000268 0.000029188 10 1 0.000055254 0.000000254 0.000029251 11 1 0.000039785 -0.000000368 0.000006362 12 1 0.000029035 0.000001019 0.000023551 13 1 0.000039607 0.000000471 0.000006139 14 1 0.000028775 -0.000001148 0.000023530 15 6 -0.000296418 0.000000169 -0.000041698 16 6 -0.000824239 0.000000141 -0.000471493 17 6 -0.000824278 0.000000038 -0.000471494 18 1 0.000010299 -0.000000026 -0.000034663 19 1 -0.000082036 0.000001165 -0.000048955 20 1 -0.000082051 -0.000001155 -0.000048955 21 1 -0.000012629 0.000000042 0.000039650 22 8 -0.000809183 0.000008875 -0.000385780 23 8 -0.000809224 -0.000008555 -0.000385710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824278 RMS 0.000293260 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005602966 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 8.76740 # 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 0.782472 -0.729458 1.510683 2 6 0 0.783525 0.732484 1.509235 3 6 0 1.463450 1.421112 0.580546 4 6 0 2.280544 0.770009 -0.495584 5 6 0 2.279755 -0.773103 -0.493812 6 6 0 1.461508 -1.420901 0.583436 7 1 0 0.201218 -1.223357 2.286187 8 1 0 0.203061 1.228751 2.283821 9 1 0 1.462351 2.509641 0.558486 10 1 0 1.458829 -2.509469 0.563519 11 1 0 3.326043 -1.135631 -0.401413 12 1 0 1.925476 -1.140469 -1.479081 13 1 0 3.327248 1.131667 -0.404547 14 1 0 1.926141 1.135483 -1.481516 15 6 0 -2.450163 0.001059 0.356897 16 6 0 -1.054975 -0.673551 -1.327721 17 6 0 -1.054424 0.671845 -1.328789 18 1 0 -2.075770 0.001731 1.389168 19 1 0 -0.577090 -1.451485 -1.880289 20 1 0 -0.575894 1.448511 -1.882586 21 1 0 -3.539497 0.001402 0.227863 22 8 0 -1.907887 -1.166655 -0.327819 23 8 0 -1.906931 1.167236 -0.329676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461943 0.000000 3 C 2.440049 1.341257 0.000000 4 C 2.918515 2.502354 1.499878 0.000000 5 C 2.502351 2.918509 2.575884 1.543114 0.000000 6 C 1.341258 2.440048 2.842015 2.575886 1.499877 7 H 1.087750 2.183587 3.390525 4.004417 3.500205 8 H 2.183584 1.087751 2.127611 3.500210 4.004413 9 H 3.443933 2.126738 1.088753 2.192447 3.542865 10 H 2.126739 3.443933 3.930621 3.542865 2.192449 11 H 3.207934 3.688472 3.312164 2.175638 1.111163 12 H 3.227085 3.707026 3.319221 2.177904 1.109606 13 H 3.688872 3.208183 2.127893 1.111159 2.175629 14 H 3.706647 3.226851 2.132549 1.109609 2.177912 15 C 3.509246 3.509929 4.169285 4.868018 4.867767 16 C 3.381698 3.661330 3.790985 3.728540 3.438857 17 C 3.660661 3.381732 3.247561 3.438877 3.728513 18 H 2.952787 2.953639 3.898024 4.808327 4.807970 19 H 3.724034 4.255570 4.297829 3.875373 3.247165 20 H 4.254760 3.723595 3.197920 3.247057 3.875435 21 H 4.567188 4.567813 5.212432 5.914982 5.914758 22 O 3.287744 3.771630 4.345984 4.617550 4.209368 23 O 3.770578 3.287728 3.500347 4.209544 4.617379 6 7 8 9 10 6 C 0.000000 7 H 2.127608 0.000000 8 H 3.390524 2.452110 0.000000 9 H 3.930621 4.302404 2.490637 0.000000 10 H 1.088754 2.490633 4.302403 5.019114 0.000000 11 H 2.127861 4.122550 4.749084 4.205087 2.510979 12 H 2.132576 4.142122 4.768579 4.205885 2.502825 13 H 3.312506 4.749553 4.122777 2.510793 4.205474 14 H 3.318886 4.768130 4.141915 2.503002 4.205499 15 C 4.168269 3.500168 3.501408 4.652031 4.650340 16 C 3.247113 3.865313 4.271375 4.475201 3.642334 17 C 3.790265 4.270420 3.865535 3.643276 4.474151 18 H 3.896848 2.736816 2.738440 4.415648 4.413752 19 H 3.197931 4.244683 5.013194 5.079121 3.352088 20 H 4.297185 5.012131 4.244292 3.352502 5.078300 21 H 5.211472 4.441811 4.442982 5.605271 5.603606 22 O 3.499693 3.359251 4.124892 5.065490 3.732614 23 O 4.344952 4.123344 3.359497 3.734025 5.064019 11 12 13 14 15 11 H 0.000000 12 H 1.767195 0.000000 13 H 2.267301 2.877880 0.000000 14 H 2.878247 2.275954 1.767195 0.000000 15 C 5.935626 4.880586 5.936038 4.880442 0.000000 16 C 4.501654 3.020598 4.828555 3.490460 2.289014 17 C 4.828611 3.490971 4.501634 3.020273 2.289013 18 H 5.803391 5.053854 5.804030 5.053860 1.098068 19 H 4.185843 2.553534 4.908599 3.621821 3.259339 20 H 4.908847 3.622498 4.185631 2.553238 3.259338 21 H 6.987451 5.838104 6.987820 5.837920 1.096950 22 O 5.234539 4.002594 5.717937 4.618509 1.458237 23 O 5.717723 4.618872 5.234835 4.002522 1.458236 16 17 18 19 20 16 C 0.000000 17 C 1.345397 0.000000 18 H 2.979851 2.979847 0.000000 19 H 1.067187 2.245113 3.879076 0.000000 20 H 2.245115 1.067188 3.879068 2.899998 0.000000 21 H 3.008031 3.008031 1.868456 3.915488 3.915490 22 O 1.403715 2.260625 2.083591 2.064537 3.321235 23 O 2.260623 1.403712 2.083587 3.321232 2.064534 21 22 23 21 H 0.000000 22 O 2.082136 0.000000 23 O 2.082137 2.333892 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663195 0.8439370 0.8111587 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7836674779 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000397 0.000000 0.000212 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.553169632635E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.23D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.89D-08 Max=6.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 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 0.000538716 0.000000403 0.000276836 2 6 0.000538586 -0.000000690 0.000276808 3 6 0.000529242 0.000000683 0.000268034 4 6 0.000426688 0.000000465 0.000193162 5 6 0.000427953 -0.000000538 0.000194016 6 6 0.000529946 -0.000000890 0.000268436 7 1 0.000049095 0.000000327 0.000025873 8 1 0.000049113 -0.000000359 0.000025892 9 1 0.000048308 -0.000000244 0.000025342 10 1 0.000048392 0.000000230 0.000025383 11 1 0.000035080 -0.000000254 0.000005784 12 1 0.000026198 0.000000848 0.000020716 13 1 0.000034894 0.000000360 0.000005536 14 1 0.000025918 -0.000000987 0.000020707 15 6 -0.000274858 0.000000146 -0.000049035 16 6 -0.000728906 0.000000075 -0.000413228 17 6 -0.000728969 0.000000108 -0.000413247 18 1 0.000005446 -0.000000020 -0.000031044 19 1 -0.000072740 0.000001139 -0.000042683 20 1 -0.000072762 -0.000001129 -0.000042687 21 1 -0.000011769 0.000000032 0.000031644 22 8 -0.000711724 0.000007887 -0.000336129 23 8 -0.000711847 -0.000007593 -0.000336117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728969 RMS 0.000259132 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005608809 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.02531 # 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 0.792337 -0.729455 1.515715 2 6 0 0.793388 0.732476 1.514267 3 6 0 1.473069 1.421106 0.585427 4 6 0 2.288319 0.770003 -0.492060 5 6 0 2.287555 -0.773099 -0.490272 6 6 0 1.471139 -1.420898 0.588323 7 1 0 0.211933 -1.223281 2.291898 8 1 0 0.213782 1.228667 2.289539 9 1 0 1.472788 2.509654 0.563948 10 1 0 1.469281 -2.509486 0.568988 11 1 0 3.333965 -1.135745 -0.400094 12 1 0 1.930929 -1.140331 -1.474791 13 1 0 3.335135 1.131810 -0.403288 14 1 0 1.931523 1.135315 -1.477237 15 6 0 -2.455321 0.001062 0.355938 16 6 0 -1.068197 -0.673552 -1.335290 17 6 0 -1.067647 0.671850 -1.336359 18 1 0 -2.073847 0.001729 1.385668 19 1 0 -0.592480 -1.451429 -1.889829 20 1 0 -0.591290 1.448458 -1.892127 21 1 0 -3.545458 0.001410 0.234191 22 8 0 -1.917570 -1.166639 -0.332413 23 8 0 -1.916616 1.167224 -0.334271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461932 0.000000 3 C 2.440030 1.341239 0.000000 4 C 2.918476 2.502315 1.499849 0.000000 5 C 2.502312 2.918470 2.575860 1.543104 0.000000 6 C 1.341239 2.440029 2.842007 2.575861 1.499848 7 H 1.087747 2.183525 3.390470 4.004371 3.500192 8 H 2.183523 1.087748 2.127636 3.500196 4.004367 9 H 3.443937 2.126747 1.088760 2.192403 3.542837 10 H 2.126748 3.443937 3.930628 3.542837 2.192406 11 H 3.208625 3.689114 3.312352 2.175709 1.111134 12 H 3.226196 3.706195 3.318900 2.177812 1.109649 13 H 3.689540 3.208889 2.128037 1.111129 2.175700 14 H 3.705789 3.225947 2.132238 1.109653 2.177821 15 C 3.525055 3.525734 4.183472 4.879805 4.879577 16 C 3.404841 3.682715 3.812451 3.749812 3.461941 17 C 3.682054 3.404878 3.272596 3.461934 3.749817 18 H 2.960836 2.961682 3.903284 4.810884 4.810544 19 H 3.746558 4.275271 4.317968 3.897118 3.273148 20 H 4.274473 3.746130 3.224996 3.273017 3.897213 21 H 4.581804 4.582427 5.227286 5.928840 5.928638 22 O 3.309124 3.790271 4.362945 4.633096 4.226449 23 O 3.789230 3.309112 3.521401 4.226602 4.632952 6 7 8 9 10 6 C 0.000000 7 H 2.127633 0.000000 8 H 3.390469 2.451950 0.000000 9 H 3.930628 4.302368 2.490720 0.000000 10 H 1.088761 2.490716 4.302367 5.019144 0.000000 11 H 2.128004 4.123296 4.749749 4.205032 2.510643 12 H 2.132267 4.141229 4.767697 4.205799 2.502946 13 H 3.312717 4.750250 4.123536 2.510446 4.205445 14 H 3.318542 4.767216 4.141009 2.503135 4.205387 15 C 4.182470 3.515849 3.517092 4.665441 4.663769 16 C 3.272161 3.885541 4.289673 4.494053 3.665478 17 C 3.811749 4.288717 3.885774 3.666402 4.493023 18 H 3.902121 2.747124 2.748746 4.420807 4.418928 19 H 3.225010 4.264502 5.029920 5.096718 3.378776 20 H 4.317343 5.028859 4.264127 3.379181 5.095916 21 H 5.226338 4.455560 4.456737 5.619860 5.618211 22 O 3.520760 3.380089 4.141834 5.080662 3.753202 23 O 4.361931 4.140289 3.380347 3.754594 5.079210 11 12 13 14 15 11 H 0.000000 12 H 1.767345 0.000000 13 H 2.267557 2.877940 0.000000 14 H 2.878332 2.275648 1.767344 0.000000 15 C 5.948088 4.888101 5.948479 4.887889 0.000000 16 C 4.524074 3.038437 4.849463 3.505777 2.288989 17 C 4.849555 3.506369 4.524011 3.038037 2.288988 18 H 5.807515 5.052203 5.808144 5.052151 1.098120 19 H 4.211406 2.576166 4.930425 3.637591 3.259352 20 H 4.930710 3.638350 4.211143 2.575807 3.259350 21 H 7.001564 5.849360 7.001910 5.849107 1.096915 22 O 5.252062 4.014556 5.734004 4.628729 1.458262 23 O 5.733812 4.629169 5.252324 4.014420 1.458261 16 17 18 19 20 16 C 0.000000 17 C 1.345403 0.000000 18 H 2.978415 2.978411 0.000000 19 H 1.067198 2.245090 3.877499 0.000000 20 H 2.245091 1.067199 3.877492 2.899889 0.000000 21 H 3.009264 3.009263 1.868566 3.916922 3.916923 22 O 1.403685 2.260601 2.083581 2.064585 3.321214 23 O 2.260600 1.403683 2.083577 3.321211 2.064582 21 22 23 21 H 0.000000 22 O 2.082162 0.000000 23 O 2.082162 2.333864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632330 0.8363235 0.8047700 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2636696122 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.554682279540E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 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 0.000478270 0.000000291 0.000245565 2 6 0.000478272 -0.000000552 0.000245622 3 6 0.000465538 0.000000544 0.000234301 4 6 0.000375783 0.000000503 0.000168895 5 6 0.000377094 -0.000000569 0.000169797 6 6 0.000466042 -0.000000737 0.000234577 7 1 0.000043643 0.000000273 0.000022929 8 1 0.000043684 -0.000000302 0.000022963 9 1 0.000042217 -0.000000227 0.000021962 10 1 0.000042267 0.000000211 0.000021981 11 1 0.000030802 -0.000000157 0.000005242 12 1 0.000023552 0.000000706 0.000018186 13 1 0.000030603 0.000000269 0.000004963 14 1 0.000023243 -0.000000857 0.000018189 15 6 -0.000252108 0.000000126 -0.000052774 16 6 -0.000642219 0.000000025 -0.000360920 17 6 -0.000642312 0.000000161 -0.000360959 18 1 0.000001814 -0.000000014 -0.000027669 19 1 -0.000064295 0.000001120 -0.000037052 20 1 -0.000064324 -0.000001109 -0.000037060 21 1 -0.000010789 0.000000024 0.000025138 22 8 -0.000623290 0.000007016 -0.000291919 23 8 -0.000623484 -0.000006746 -0.000291956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642312 RMS 0.000228037 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005648657 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.28321 # 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 0.802276 -0.729452 1.520779 2 6 0 0.803328 0.732467 1.519334 3 6 0 1.482680 1.421099 0.590276 4 6 0 2.296103 0.769998 -0.488557 5 6 0 2.295369 -0.773096 -0.486747 6 6 0 1.480759 -1.420896 0.593176 7 1 0 0.222736 -1.223205 2.297649 8 1 0 0.224598 1.228585 2.295302 9 1 0 1.483155 2.509664 0.569332 10 1 0 1.479657 -2.509500 0.574374 11 1 0 3.341897 -1.135847 -0.398730 12 1 0 1.936473 -1.140209 -1.470533 13 1 0 3.343026 1.131946 -0.402004 14 1 0 1.936978 1.135155 -1.472991 15 6 0 -2.460684 0.001064 0.354801 16 6 0 -1.081425 -0.673553 -1.342813 17 6 0 -1.080878 0.671855 -1.343883 18 1 0 -2.072570 0.001728 1.382097 19 1 0 -0.607888 -1.451377 -1.899312 20 1 0 -0.606705 1.448409 -1.901614 21 1 0 -3.551535 0.001416 0.239910 22 8 0 -1.927211 -1.166625 -0.336941 23 8 0 -1.926261 1.167214 -0.338800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461921 0.000000 3 C 2.440012 1.341223 0.000000 4 C 2.918441 2.502281 1.499824 0.000000 5 C 2.502278 2.918436 2.575837 1.543095 0.000000 6 C 1.341224 2.440011 2.841997 2.575839 1.499823 7 H 1.087744 2.183465 3.390417 4.004329 3.500182 8 H 2.183462 1.087745 2.127662 3.500186 4.004325 9 H 3.443940 2.126757 1.088766 2.192362 3.542811 10 H 2.126758 3.443940 3.930633 3.542811 2.192365 11 H 3.209260 3.689702 3.312521 2.175775 1.111106 12 H 3.225379 3.705433 3.318609 2.177728 1.109690 13 H 3.690164 3.209546 2.128172 1.111101 2.175765 14 H 3.704992 3.225108 2.131952 1.109694 2.177738 15 C 3.541196 3.541873 4.197865 4.891783 4.891582 16 C 3.428063 3.704197 3.833933 3.771113 3.485039 17 C 3.703541 3.428107 3.297600 3.484999 3.771155 18 H 2.969612 2.970455 3.909143 4.814030 4.813712 19 H 3.769186 4.295096 4.338161 3.918916 3.299137 20 H 4.294308 3.768773 3.252045 3.298980 3.919052 21 H 4.596788 4.597412 5.242288 5.942748 5.942575 22 O 3.330516 3.808956 4.379886 4.648642 4.243523 23 O 3.807924 3.330513 3.542388 4.243650 4.648532 6 7 8 9 10 6 C 0.000000 7 H 2.127659 0.000000 8 H 3.390416 2.451793 0.000000 9 H 3.930633 4.302331 2.490803 0.000000 10 H 1.088767 2.490799 4.302331 5.019168 0.000000 11 H 2.128137 4.123986 4.750358 4.204976 2.510338 12 H 2.131984 4.140408 4.766887 4.205725 2.503054 13 H 3.312918 4.750903 4.124244 2.510124 4.205424 14 H 3.318219 4.766363 4.140169 2.503260 4.205277 15 C 4.196876 3.531889 3.533143 4.678992 4.677332 16 C 3.297175 3.905883 4.308098 4.512897 3.688556 17 C 3.833248 4.307135 3.906134 3.689471 4.511880 18 H 3.907992 2.758102 2.759729 4.426456 4.424590 19 H 3.252057 4.284446 5.046783 5.114343 3.405376 20 H 4.337556 5.045722 4.284098 3.405782 5.113557 21 H 5.241351 4.469799 4.470991 5.634530 5.632891 22 O 3.541755 3.400961 4.158848 5.095784 3.773666 23 O 4.378889 4.157301 3.401243 3.775048 5.094348 11 12 13 14 15 11 H 0.000000 12 H 1.767483 0.000000 13 H 2.267796 2.877992 0.000000 14 H 2.878417 2.275366 1.767483 0.000000 15 C 5.960732 4.895849 5.961099 4.895550 0.000000 16 C 4.546514 3.056434 4.870392 3.521240 2.288964 17 C 4.870528 3.521935 4.546399 3.055940 2.288963 18 H 5.812218 5.051133 5.812838 5.051005 1.098167 19 H 4.236993 2.598932 4.952294 3.653524 3.259365 20 H 4.952625 3.654385 4.236668 2.598493 3.259364 21 H 7.015743 5.860645 7.016062 5.860304 1.096885 22 O 5.269560 4.026634 5.750049 4.639046 1.458286 23 O 5.749884 4.639583 5.269784 4.026416 1.458285 16 17 18 19 20 16 C 0.000000 17 C 1.345409 0.000000 18 H 2.977164 2.977161 0.000000 19 H 1.067210 2.245069 3.876139 0.000000 20 H 2.245070 1.067211 3.876133 2.899786 0.000000 21 H 3.010323 3.010322 1.868670 3.918155 3.918155 22 O 1.403657 2.260579 2.083570 2.064631 3.321195 23 O 2.260578 1.403654 2.083566 3.321193 2.064628 21 22 23 21 H 0.000000 22 O 2.082188 0.000000 23 O 2.082188 2.333839 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602249 0.8287816 0.7984068 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7463174280 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.556010878512E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 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 0.000421979 0.000000193 0.000216366 2 6 0.000422122 -0.000000431 0.000216522 3 6 0.000407637 0.000000433 0.000203924 4 6 0.000329623 0.000000529 0.000147235 5 6 0.000331023 -0.000000585 0.000148214 6 6 0.000407939 -0.000000615 0.000204080 7 1 0.000038527 0.000000225 0.000020154 8 1 0.000038595 -0.000000254 0.000020202 9 1 0.000036738 -0.000000210 0.000018958 10 1 0.000036753 0.000000193 0.000018955 11 1 0.000026941 -0.000000072 0.000004768 12 1 0.000021119 0.000000581 0.000015916 13 1 0.000026719 0.000000192 0.000004446 14 1 0.000020774 -0.000000750 0.000015936 15 6 -0.000228637 0.000000111 -0.000053633 16 6 -0.000563504 0.000000004 -0.000314004 17 6 -0.000563634 0.000000187 -0.000314071 18 1 -0.000000792 -0.000000009 -0.000024586 19 1 -0.000056640 0.000001107 -0.000032000 20 1 -0.000056672 -0.000001096 -0.000032008 21 1 -0.000009677 0.000000017 0.000019920 22 8 -0.000543335 0.000006278 -0.000252609 23 8 -0.000543598 -0.000006029 -0.000252686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563634 RMS 0.000199759 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005747063 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.54112 # 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 0.812273 -0.729450 1.525864 2 6 0 0.813332 0.732459 1.524424 3 6 0 1.492283 1.421092 0.595094 4 6 0 2.303901 0.769992 -0.485067 5 6 0 2.303204 -0.773093 -0.483232 6 6 0 1.490367 -1.420893 0.597996 7 1 0 0.233602 -1.223132 2.303422 8 1 0 0.235489 1.228505 2.301095 9 1 0 1.493454 2.509672 0.574640 10 1 0 1.489955 -2.509512 0.579677 11 1 0 3.349847 -1.135935 -0.397305 12 1 0 1.942124 -1.140103 -1.466301 13 1 0 3.350925 1.132079 -0.400684 14 1 0 1.942512 1.135001 -1.468772 15 6 0 -2.466225 0.001067 0.353510 16 6 0 -1.094665 -0.673554 -1.350297 17 6 0 -1.094121 0.671860 -1.351368 18 1 0 -2.071861 0.001728 1.378469 19 1 0 -0.623320 -1.451327 -1.908749 20 1 0 -0.622147 1.448363 -1.911057 21 1 0 -3.557714 0.001422 0.245098 22 8 0 -1.936809 -1.166611 -0.341406 23 8 0 -1.935865 1.167205 -0.343267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461910 0.000000 3 C 2.439995 1.341210 0.000000 4 C 2.918411 2.502251 1.499801 0.000000 5 C 2.502248 2.918405 2.575816 1.543087 0.000000 6 C 1.341210 2.439994 2.841987 2.575818 1.499800 7 H 1.087740 2.183406 3.390366 4.004292 3.500175 8 H 2.183403 1.087741 2.127688 3.500180 4.004287 9 H 3.443943 2.126767 1.088772 2.192325 3.542786 10 H 2.126768 3.443943 3.930635 3.542786 2.192327 11 H 3.209842 3.690237 3.312671 2.175837 1.111080 12 H 3.224631 3.704740 3.318347 2.177652 1.109729 13 H 3.690749 3.210158 2.128298 1.111075 2.175826 14 H 3.704249 3.224331 2.131689 1.109734 2.177662 15 C 3.557615 3.558296 4.212437 4.903933 4.903765 16 C 3.451353 3.725767 3.855436 3.792452 3.508164 17 C 3.725114 3.451409 3.322582 3.508085 3.792541 18 H 2.979022 2.979867 3.915532 4.817705 4.817412 19 H 3.791913 4.315040 4.358417 3.940780 3.325153 20 H 4.314262 3.791523 3.279078 3.324965 3.940968 21 H 4.612084 4.612714 5.257416 5.956707 5.956567 22 O 3.351904 3.827671 4.396807 4.664193 4.260596 23 O 3.826645 3.351918 3.563310 4.260692 4.664123 6 7 8 9 10 6 C 0.000000 7 H 2.127686 0.000000 8 H 3.390365 2.451639 0.000000 9 H 3.930635 4.302294 2.490885 0.000000 10 H 1.088773 2.490882 4.302294 5.019187 0.000000 11 H 2.128259 4.124623 4.750912 4.204917 2.510060 12 H 2.131724 4.139656 4.766149 4.205663 2.503150 13 H 3.313110 4.751516 4.124906 2.509824 4.205413 14 H 3.317915 4.765565 4.139392 2.503379 4.205167 15 C 4.211457 3.548223 3.549500 4.692660 4.691004 16 C 3.322160 3.926320 4.326638 4.531740 3.711576 17 C 3.854765 4.325660 3.926602 3.712493 4.530730 18 H 3.914391 2.769653 2.771296 4.432538 4.430680 19 H 3.279081 4.304506 5.063777 5.132004 3.431902 20 H 4.357831 5.062709 4.304195 3.432322 5.131229 21 H 5.256485 4.484451 4.485671 5.649266 5.647627 22 O 3.562678 3.421841 4.175916 5.110861 3.794007 23 O 4.395827 4.174358 3.422161 3.795391 5.109434 11 12 13 14 15 11 H 0.000000 12 H 1.767612 0.000000 13 H 2.268017 2.878033 0.000000 14 H 2.878504 2.275106 1.767611 0.000000 15 C 5.973541 4.903828 5.973879 4.903415 0.000000 16 C 4.568990 3.074608 4.891354 3.536856 2.288941 17 C 4.891545 3.537684 4.568811 3.073991 2.288940 18 H 5.817436 5.050600 5.818048 5.050374 1.098209 19 H 4.262627 2.621855 4.974221 3.669627 3.259381 20 H 4.974613 3.670621 4.262225 2.621314 3.259380 21 H 7.029982 5.871983 7.030271 5.871527 1.096859 22 O 5.287040 4.038838 5.766075 4.649463 1.458308 23 O 5.765945 4.650126 5.287218 4.038515 1.458307 16 17 18 19 20 16 C 0.000000 17 C 1.345415 0.000000 18 H 2.976084 2.976081 0.000000 19 H 1.067223 2.245051 3.874976 0.000000 20 H 2.245052 1.067224 3.874971 2.899691 0.000000 21 H 3.011227 3.011226 1.868767 3.919209 3.919208 22 O 1.403628 2.260559 2.083561 2.064675 3.321179 23 O 2.260558 1.403626 2.083556 3.321177 2.064671 21 22 23 21 H 0.000000 22 O 2.082215 0.000000 23 O 2.082215 2.333817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7572938 0.8213135 0.7920729 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2318103151 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.557172257940E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 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 0.000369782 0.000000104 0.000189225 2 6 0.000370085 -0.000000324 0.000189489 3 6 0.000355049 0.000000343 0.000176579 4 6 0.000287882 0.000000541 0.000127927 5 6 0.000289421 -0.000000581 0.000129021 6 6 0.000355144 -0.000000516 0.000176610 7 1 0.000033765 0.000000177 0.000017573 8 1 0.000033866 -0.000000206 0.000017639 9 1 0.000031825 -0.000000195 0.000016297 10 1 0.000031802 0.000000175 0.000016269 11 1 0.000023467 -0.000000003 0.000004374 12 1 0.000018907 0.000000471 0.000013871 13 1 0.000023210 0.000000137 0.000003997 14 1 0.000018510 -0.000000666 0.000013910 15 6 -0.000204940 0.000000096 -0.000052275 16 6 -0.000492240 -0.000000023 -0.000271947 17 6 -0.000492389 0.000000220 -0.000272024 18 1 -0.000002566 -0.000000003 -0.000021819 19 1 -0.000049712 0.000001100 -0.000027476 20 1 -0.000049750 -0.000001089 -0.000027487 21 1 -0.000008434 0.000000012 0.000015781 22 8 -0.000471177 0.000005683 -0.000217707 23 8 -0.000471507 -0.000005451 -0.000217828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492389 RMS 0.000174091 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930882 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.79903 # 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 0.822312 -0.729448 1.530957 2 6 0 0.823382 0.732451 1.529527 3 6 0 1.501875 1.421085 0.599881 4 6 0 2.311718 0.769987 -0.481585 5 6 0 2.311069 -0.773091 -0.479716 6 6 0 1.499960 -1.420890 0.602780 7 1 0 0.244505 -1.223061 2.309198 8 1 0 0.246431 1.228426 2.306901 9 1 0 1.503689 2.509677 0.579878 10 1 0 1.500176 -2.509522 0.584899 11 1 0 3.357823 -1.136008 -0.395795 12 1 0 1.947906 -1.140015 -1.462091 13 1 0 3.358837 1.132212 -0.399317 14 1 0 1.948135 1.134850 -1.464578 15 6 0 -2.471914 0.001069 0.352095 16 6 0 -1.107922 -0.673555 -1.357749 17 6 0 -1.107384 0.671867 -1.358822 18 1 0 -2.071636 0.001729 1.374799 19 1 0 -0.638789 -1.451280 -1.918151 20 1 0 -0.637630 1.448323 -1.920466 21 1 0 -3.563974 0.001425 0.249833 22 8 0 -1.946366 -1.166599 -0.345813 23 8 0 -1.945429 1.167198 -0.347677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461901 0.000000 3 C 2.439980 1.341198 0.000000 4 C 2.918384 2.502224 1.499780 0.000000 5 C 2.502221 2.918378 2.575797 1.543080 0.000000 6 C 1.341198 2.439979 2.841977 2.575799 1.499779 7 H 1.087737 2.183348 3.390317 4.004257 3.500171 8 H 2.183346 1.087738 2.127716 3.500176 4.004252 9 H 3.443946 2.126778 1.088778 2.192290 3.542763 10 H 2.126779 3.443946 3.930635 3.542763 2.192292 11 H 3.210371 3.690718 3.312799 2.175894 1.111056 12 H 3.223951 3.704114 3.318117 2.177582 1.109766 13 H 3.691300 3.210729 2.128415 1.111050 2.175882 14 H 3.703554 3.223610 2.131448 1.109772 2.177594 15 C 3.574255 3.574946 4.227155 4.916237 4.916112 16 C 3.474701 3.747419 3.876967 3.813845 3.531338 17 C 3.746763 3.474779 3.347548 3.531208 3.813994 18 H 2.988970 2.989820 3.922378 4.821844 4.821585 19 H 3.814735 4.335102 4.378745 3.962732 3.351223 20 H 4.334332 3.814377 3.306111 3.350995 3.962987 21 H 4.627630 4.628272 5.272646 5.970713 5.970615 22 O 3.373269 3.846400 4.413707 4.679752 4.277678 23 O 3.845377 3.373309 3.584164 4.277734 4.679736 6 7 8 9 10 6 C 0.000000 7 H 2.127714 0.000000 8 H 3.390316 2.451488 0.000000 9 H 3.930636 4.302258 2.490966 0.000000 10 H 1.088779 2.490963 4.302258 5.019203 0.000000 11 H 2.128372 4.125205 4.751408 4.204851 2.509812 12 H 2.131487 4.138972 4.765483 4.205618 2.503234 13 H 3.313299 4.752096 4.125524 2.509543 4.205416 14 H 3.317625 4.764816 4.138672 2.503494 4.205053 15 C 4.226180 3.564783 3.566100 4.706423 4.704760 16 C 3.347123 3.946835 4.345281 4.550591 3.734546 17 C 3.876307 4.344275 3.947164 3.735480 4.549577 18 H 3.921245 2.781676 2.783350 4.438993 4.437135 19 H 3.306095 4.324670 5.080896 5.149713 3.458368 20 H 4.378178 5.079813 4.324413 3.458820 5.148942 21 H 5.271715 4.499429 4.500694 5.664050 5.662397 22 O 3.583525 3.442700 4.193018 5.125894 3.814226 23 O 4.412740 4.191435 3.443078 3.815629 5.124467 11 12 13 14 15 11 H 0.000000 12 H 1.767730 0.000000 13 H 2.268223 2.878060 0.000000 14 H 2.878596 2.274866 1.767730 0.000000 15 C 5.986495 4.912041 5.986798 4.911475 0.000000 16 C 4.591525 3.092985 4.912364 3.552636 2.288920 17 C 4.912627 3.553642 4.591263 3.092205 2.288919 18 H 5.823099 5.050569 5.823703 5.050206 1.098247 19 H 4.288341 2.644970 4.996228 3.685915 3.259399 20 H 4.996702 3.687085 4.287839 2.644291 3.259398 21 H 7.044279 5.883399 7.044528 5.882788 1.096838 22 O 5.304513 4.051189 5.782090 4.659982 1.458330 23 O 5.782003 4.660816 5.304632 4.050722 1.458329 16 17 18 19 20 16 C 0.000000 17 C 1.345422 0.000000 18 H 2.975159 2.975156 0.000000 19 H 1.067237 2.245035 3.873992 0.000000 20 H 2.245037 1.067238 3.873988 2.899604 0.000000 21 H 3.011994 3.011992 1.868856 3.920104 3.920102 22 O 1.403601 2.260539 2.083552 2.064715 3.321165 23 O 2.260538 1.403598 2.083548 3.321163 2.064712 21 22 23 21 H 0.000000 22 O 2.082242 0.000000 23 O 2.082242 2.333798 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544382 0.8139215 0.7857717 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7203322075 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000372 0.000000 0.000183 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.558182008617E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 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 0.000321595 0.000000027 0.000164131 2 6 0.000322084 -0.000000232 0.000164524 3 6 0.000307405 0.000000270 0.000152007 4 6 0.000250213 0.000000539 0.000110732 5 6 0.000251971 -0.000000560 0.000111997 6 6 0.000307268 -0.000000439 0.000151901 7 1 0.000029345 0.000000133 0.000015176 8 1 0.000029487 -0.000000163 0.000015265 9 1 0.000027417 -0.000000181 0.000013935 10 1 0.000027352 0.000000157 0.000013879 11 1 0.000020360 0.000000055 0.000004055 12 1 0.000016903 0.000000369 0.000012024 13 1 0.000020053 0.000000098 0.000003600 14 1 0.000016435 -0.000000599 0.000012091 15 6 -0.000181454 0.000000086 -0.000049300 16 6 -0.000427872 -0.000000041 -0.000234318 17 6 -0.000428061 0.000000247 -0.000234423 18 1 -0.000003682 0.000000001 -0.000019360 19 1 -0.000043468 0.000001101 -0.000023432 20 1 -0.000043511 -0.000001091 -0.000023444 21 1 -0.000007092 0.000000007 0.000012524 22 8 -0.000406176 0.000005215 -0.000186702 23 8 -0.000406574 -0.000004997 -0.000186862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428061 RMS 0.000150845 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006224370 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.05694 # 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 0.832371 -0.729447 1.536045 2 6 0 0.833461 0.732443 1.534631 3 6 0 1.511455 1.421077 0.604636 4 6 0 2.319563 0.769983 -0.478103 5 6 0 2.318979 -0.773090 -0.476188 6 6 0 1.509533 -1.420887 0.607526 7 1 0 0.255413 -1.222992 2.314953 8 1 0 0.257401 1.228349 2.312704 9 1 0 1.513864 2.509681 0.585048 10 1 0 1.510316 -2.509531 0.590039 11 1 0 3.365841 -1.136062 -0.394169 12 1 0 1.953850 -1.139949 -1.457897 13 1 0 3.366768 1.132347 -0.397894 14 1 0 1.953857 1.134696 -1.460404 15 6 0 -2.477717 0.001072 0.350581 16 6 0 -1.121208 -0.673555 -1.365179 17 6 0 -1.120676 0.671873 -1.366256 18 1 0 -2.071813 0.001732 1.371102 19 1 0 -0.654311 -1.451237 -1.927533 20 1 0 -0.653170 1.448286 -1.929858 21 1 0 -3.570294 0.001428 0.254197 22 8 0 -1.955879 -1.166589 -0.350162 23 8 0 -1.954953 1.167193 -0.352031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461892 0.000000 3 C 2.439966 1.341187 0.000000 4 C 2.918359 2.502200 1.499761 0.000000 5 C 2.502197 2.918353 2.575780 1.543074 0.000000 6 C 1.341187 2.439965 2.841966 2.575782 1.499760 7 H 1.087734 2.183293 3.390269 4.004226 3.500169 8 H 2.183291 1.087734 2.127744 3.500174 4.004221 9 H 3.443949 2.126789 1.088783 2.192257 3.542742 10 H 2.126789 3.443949 3.930635 3.542741 2.192259 11 H 3.210846 3.691142 3.312901 2.175948 1.111034 12 H 3.223339 3.703559 3.317922 2.177517 1.109801 13 H 3.691824 3.211264 2.128524 1.111027 2.175933 14 H 3.702900 3.222938 2.131225 1.109807 2.177532 15 C 3.591054 3.591765 4.241987 4.928675 4.928607 16 C 3.498098 3.769145 3.898534 3.835310 3.554588 17 C 3.768481 3.498209 3.372512 3.554390 3.835540 18 H 2.999352 3.000216 3.929608 4.826380 4.826166 19 H 3.837652 4.355285 4.399160 3.984795 3.377386 20 H 4.354519 3.837341 3.333167 3.377104 3.985140 21 H 4.643358 4.644023 5.287947 5.984760 5.984720 22 O 3.394585 3.865124 4.430582 4.695326 4.294780 23 O 3.864098 3.394666 3.604949 4.294782 4.695381 6 7 8 9 10 6 C 0.000000 7 H 2.127741 0.000000 8 H 3.390269 2.451343 0.000000 9 H 3.930635 4.302223 2.491046 0.000000 10 H 1.088784 2.491042 4.302223 5.019215 0.000000 11 H 2.128474 4.125731 4.751842 4.204774 2.509592 12 H 2.131272 4.138355 4.764894 4.205593 2.503301 13 H 3.313488 4.752651 4.126103 2.509278 4.205437 14 H 3.317343 4.764108 4.138004 2.503607 4.204929 15 C 4.241008 3.581492 3.582877 4.720256 4.718567 16 C 3.372071 3.967408 4.364015 4.569462 3.757472 17 C 3.897879 4.362962 3.967809 3.758447 4.568429 18 H 3.928476 2.794062 2.795790 4.445759 4.443888 19 H 3.333116 4.344925 5.098138 5.167486 3.484790 20 H 4.398609 5.097025 4.344749 3.485304 5.166707 21 H 5.287008 4.514637 4.515976 5.678861 5.677173 22 O 3.604291 3.463500 4.210130 5.140885 3.834316 23 O 4.429624 4.208504 3.463967 3.835764 5.139444 11 12 13 14 15 11 H 0.000000 12 H 1.767838 0.000000 13 H 2.268412 2.878068 0.000000 14 H 2.878697 2.274646 1.767838 0.000000 15 C 5.999575 4.920499 5.999833 4.919717 0.000000 16 C 4.614150 3.111607 4.933442 3.568594 2.288902 17 C 4.933804 3.569847 4.613775 3.110598 2.288900 18 H 5.829137 5.051003 5.829734 5.050450 1.098281 19 H 4.314181 2.668325 5.018344 3.702404 3.259420 20 H 5.018929 3.703817 4.313541 2.667455 3.259418 21 H 7.058628 5.894928 7.058826 5.894098 1.096820 22 O 5.321990 4.063714 5.798099 4.670608 1.458351 23 O 5.798069 4.671679 5.322032 4.063045 1.458350 16 17 18 19 20 16 C 0.000000 17 C 1.345429 0.000000 18 H 2.974373 2.974371 0.000000 19 H 1.067251 2.245022 3.873167 0.000000 20 H 2.245024 1.067252 3.873165 2.899524 0.000000 21 H 3.012640 3.012639 1.868936 3.920859 3.920855 22 O 1.403573 2.260521 2.083545 2.064753 3.321154 23 O 2.260520 1.403571 2.083541 3.321152 2.064749 21 22 23 21 H 0.000000 22 O 2.082269 0.000000 23 O 2.082270 2.333782 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516572 0.8066072 0.7795060 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2120556950 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.559054589382E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 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 0.000277289 -0.000000035 0.000141032 2 6 0.000278013 -0.000000162 0.000141593 3 6 0.000264378 0.000000213 0.000129993 4 6 0.000216279 0.000000527 0.000095419 5 6 0.000218367 -0.000000520 0.000096940 6 6 0.000263964 -0.000000381 0.000129725 7 1 0.000025256 0.000000092 0.000012963 8 1 0.000025451 -0.000000126 0.000013080 9 1 0.000023471 -0.000000166 0.000011843 10 1 0.000023354 0.000000136 0.000011755 11 1 0.000017599 0.000000105 0.000003803 12 1 0.000015099 0.000000269 0.000010355 13 1 0.000017216 0.000000076 0.000003240 14 1 0.000014527 -0.000000552 0.000010459 15 6 -0.000158556 0.000000080 -0.000045209 16 6 -0.000369930 -0.000000054 -0.000200735 17 6 -0.000370153 0.000000270 -0.000200862 18 1 -0.000004293 0.000000006 -0.000017201 19 1 -0.000037862 0.000001113 -0.000019822 20 1 -0.000037913 -0.000001105 -0.000019836 21 1 -0.000005680 0.000000001 0.000009981 22 8 -0.000347701 0.000004866 -0.000159155 23 8 -0.000348176 -0.000004654 -0.000159360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370153 RMS 0.000129847 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006661846 at pt 143 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.31486 # 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 0.842428 -0.729448 1.541111 2 6 0 0.843552 0.732435 1.539723 3 6 0 1.521022 1.421069 0.609359 4 6 0 2.327444 0.769978 -0.474614 5 6 0 2.326952 -0.773090 -0.472633 6 6 0 1.519079 -1.420886 0.612232 7 1 0 0.266285 -1.222927 2.320658 8 1 0 0.268373 1.228274 2.318486 9 1 0 1.523985 2.509683 0.590155 10 1 0 1.520368 -2.509538 0.595091 11 1 0 3.373919 -1.136090 -0.392382 12 1 0 1.960003 -1.139911 -1.453714 13 1 0 3.374724 1.132494 -0.396406 14 1 0 1.959685 1.134532 -1.456246 15 6 0 -2.483599 0.001075 0.348999 16 6 0 -1.134534 -0.673555 -1.372599 17 6 0 -1.134012 0.671881 -1.373681 18 1 0 -2.072301 0.001737 1.367390 19 1 0 -0.669909 -1.451196 -1.936915 20 1 0 -0.668794 1.448255 -1.939254 21 1 0 -3.576646 0.001428 0.258273 22 8 0 -1.965346 -1.166578 -0.354453 23 8 0 -1.964434 1.167189 -0.356330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461884 0.000000 3 C 2.439953 1.341178 0.000000 4 C 2.918338 2.502179 1.499744 0.000000 5 C 2.502175 2.918331 2.575764 1.543069 0.000000 6 C 1.341179 2.439952 2.841956 2.575766 1.499743 7 H 1.087730 2.183240 3.390224 4.004197 3.500168 8 H 2.183237 1.087731 2.127772 3.500174 4.004192 9 H 3.443951 2.126800 1.088788 2.192226 3.542721 10 H 2.126800 3.443951 3.930633 3.542720 2.192228 11 H 3.211261 3.691500 3.312970 2.175998 1.111013 12 H 3.222799 3.703081 3.317769 2.177458 1.109833 13 H 3.692333 3.211771 2.128626 1.111005 2.175980 14 H 3.702273 3.222307 2.131021 1.109841 2.177476 15 C 3.607943 3.608691 4.256896 4.941223 4.941236 16 C 3.521534 3.790943 3.920151 3.856871 3.577950 17 C 3.790257 3.521698 3.397490 3.577656 3.857214 18 H 3.010059 3.010950 3.937142 4.831245 4.831094 19 H 3.860666 4.375594 4.419682 4.007001 3.403693 20 H 4.374828 3.860424 3.360277 3.403332 4.007473 21 H 4.659191 4.659897 5.303288 5.998839 5.998880 22 O 3.415822 3.883821 4.447428 4.710916 4.311916 23 O 3.882781 3.415965 3.625661 4.311843 4.711073 6 7 8 9 10 6 C 0.000000 7 H 2.127769 0.000000 8 H 3.390224 2.451203 0.000000 9 H 3.930634 4.302188 2.491123 0.000000 10 H 1.088788 2.491120 4.302189 5.019225 0.000000 11 H 2.128565 4.126199 4.752204 4.204675 2.509405 12 H 2.131078 4.137809 4.764389 4.205597 2.503350 13 H 3.313686 4.753192 4.126649 2.509022 4.205485 14 H 3.317061 4.763425 4.137381 2.503724 4.204787 15 C 4.255901 3.598262 3.599756 4.734131 4.732388 16 C 3.397016 3.988013 4.382831 4.588368 3.780363 17 C 3.919492 4.381698 3.988528 3.781417 4.587290 18 H 3.936005 2.806690 2.808511 4.452770 4.450868 19 H 3.360169 4.365260 5.115503 5.185346 3.511190 20 H 4.419144 5.114336 4.365206 3.511811 5.184540 21 H 5.302327 4.529967 4.531423 5.693674 5.691920 22 O 3.624965 3.484189 4.227224 5.155833 3.854268 23 O 4.446472 4.225522 3.484796 3.855800 5.154355 11 12 13 14 15 11 H 0.000000 12 H 1.767937 0.000000 13 H 2.268587 2.878048 0.000000 14 H 2.878818 2.274444 1.767937 0.000000 15 C 6.012762 4.929221 6.012960 4.928123 0.000000 16 C 4.636908 3.130531 4.954611 3.584740 2.288886 17 C 4.955114 3.586352 4.636371 3.129188 2.288885 18 H 5.835475 5.051877 5.836067 5.051045 1.098311 19 H 4.340210 2.691991 5.040603 3.719112 3.259442 20 H 5.041347 3.720876 4.339369 2.690839 3.259440 21 H 7.073023 5.906609 7.073151 5.905459 1.096806 22 O 5.339487 4.076451 5.814107 4.681338 1.458371 23 O 5.814156 4.682752 5.339422 4.075487 1.458370 16 17 18 19 20 16 C 0.000000 17 C 1.345436 0.000000 18 H 2.973712 2.973710 0.000000 19 H 1.067265 2.245012 3.872486 0.000000 20 H 2.245014 1.067266 3.872485 2.899452 0.000000 21 H 3.013180 3.013178 1.869009 3.921490 3.921484 22 O 1.403546 2.260503 2.083541 2.064788 3.321143 23 O 2.260503 1.403544 2.083537 3.321142 2.064784 21 22 23 21 H 0.000000 22 O 2.082296 0.000000 23 O 2.082297 2.333768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489499 0.7993724 0.7732790 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7071528481 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.559803420346E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 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 0.000236696 -0.000000085 0.000119856 2 6 0.000237749 -0.000000111 0.000120654 3 6 0.000225671 0.000000170 0.000110343 4 6 0.000185734 0.000000511 0.000081767 5 6 0.000188339 -0.000000457 0.000083675 6 6 0.000224907 -0.000000344 0.000109881 7 1 0.000021483 0.000000054 0.000010930 8 1 0.000021753 -0.000000094 0.000011086 9 1 0.000019959 -0.000000154 0.000010003 10 1 0.000019770 0.000000113 0.000009868 11 1 0.000015167 0.000000152 0.000003622 12 1 0.000013487 0.000000163 0.000008839 13 1 0.000014666 0.000000072 0.000002896 14 1 0.000012763 -0.000000527 0.000008999 15 6 -0.000136524 0.000000078 -0.000040405 16 6 -0.000317958 -0.000000060 -0.000170823 17 6 -0.000318224 0.000000293 -0.000170987 18 1 -0.000004522 0.000000011 -0.000015327 19 1 -0.000032855 0.000001137 -0.000016602 20 1 -0.000032915 -0.000001133 -0.000016616 21 1 -0.000004223 -0.000000002 0.000008010 22 8 -0.000295173 0.000004628 -0.000134707 23 8 -0.000295752 -0.000004415 -0.000134963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318224 RMS 0.000110933 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007289899 at pt 143 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.57277 # 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 0.852452 -0.729449 1.546133 2 6 0 0.853635 0.732426 1.544790 3 6 0 1.530577 1.421060 0.614053 4 6 0 2.335367 0.769973 -0.471113 5 6 0 2.335014 -0.773090 -0.469031 6 6 0 1.528592 -1.420885 0.616891 7 1 0 0.277070 -1.222866 2.326277 8 1 0 0.279321 1.228201 2.324227 9 1 0 1.534061 2.509683 0.595210 10 1 0 1.530320 -2.509546 0.600047 11 1 0 3.382086 -1.136078 -0.390369 12 1 0 1.966433 -1.139914 -1.449533 13 1 0 3.382708 1.132666 -0.394857 14 1 0 1.965613 1.134344 -1.452099 15 6 0 -2.489519 0.001078 0.347379 16 6 0 -1.147918 -0.673553 -1.380024 17 6 0 -1.147410 0.671890 -1.381114 18 1 0 -2.073006 0.001745 1.363677 19 1 0 -0.685614 -1.451157 -1.946322 20 1 0 -0.684535 1.448228 -1.948682 21 1 0 -3.582997 0.001425 0.262149 22 8 0 -1.974759 -1.166569 -0.358683 23 8 0 -1.973869 1.167187 -0.360571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461876 0.000000 3 C 2.439942 1.341171 0.000000 4 C 2.918319 2.502160 1.499729 0.000000 5 C 2.502156 2.918312 2.575749 1.543064 0.000000 6 C 1.341171 2.439941 2.841946 2.575751 1.499727 7 H 1.087727 2.183189 3.390182 4.004171 3.500169 8 H 2.183187 1.087728 2.127800 3.500175 4.004165 9 H 3.443955 2.126811 1.088792 2.192197 3.542702 10 H 2.126811 3.443955 3.930630 3.542700 2.192200 11 H 3.211610 3.691777 3.312991 2.176045 1.110994 12 H 3.222336 3.702695 3.317671 2.177403 1.109863 13 H 3.692846 3.212263 2.128723 1.110984 2.176022 14 H 3.701655 3.221705 2.130832 1.109873 2.177426 15 C 3.624838 3.625651 4.271842 4.953853 4.953987 16 C 3.544996 3.812811 3.941837 3.878552 3.601477 17 C 3.812083 3.545245 3.422508 3.601036 3.879064 18 H 3.020967 3.021908 3.944895 4.836361 4.836304 19 H 3.883780 4.396042 4.440343 4.029390 3.430212 20 H 4.395263 3.883644 3.387487 3.429731 4.030050 21 H 4.675040 4.675813 5.318631 6.012934 6.013099 22 O 3.436935 3.902462 4.464238 4.726524 4.329105 23 O 3.901389 3.437179 3.646297 4.328916 4.726829 6 7 8 9 10 6 C 0.000000 7 H 2.127797 0.000000 8 H 3.390182 2.451069 0.000000 9 H 3.930631 4.302155 2.491198 0.000000 10 H 1.088793 2.491194 4.302156 5.019233 0.000000 11 H 2.128645 4.126599 4.752473 4.204538 2.509258 12 H 2.130905 4.137339 4.763988 4.205648 2.503371 13 H 3.313910 4.753744 4.127173 2.508766 4.205577 14 H 3.316761 4.762745 4.136790 2.503851 4.204607 15 C 4.270812 3.614982 3.616660 4.748022 4.746175 16 C 3.421970 4.008616 4.401722 4.607337 3.803223 17 C 3.941156 4.400454 4.009314 3.804422 4.606166 18 H 3.943739 2.819420 2.821399 4.459958 4.457990 19 H 3.387283 4.385656 5.132996 5.203325 3.537590 20 H 4.439809 5.131735 4.385793 3.538395 5.202459 21 H 5.317626 4.545286 4.546937 5.708464 5.706589 22 O 3.645530 3.504699 4.244268 5.170741 3.874059 23 O 4.463270 4.242433 3.505528 3.875743 5.169187 11 12 13 14 15 11 H 0.000000 12 H 1.768027 0.000000 13 H 2.268749 2.877985 0.000000 14 H 2.878973 2.274259 1.768028 0.000000 15 C 6.026039 4.938245 6.026148 4.936660 0.000000 16 C 4.659859 3.149842 4.975898 3.601078 2.288873 17 C 4.976612 3.603239 4.659076 3.147986 2.288872 18 H 5.842033 5.053178 5.842623 5.051913 1.098337 19 H 4.366515 2.716068 5.063046 3.736051 3.259467 20 H 5.064029 3.738350 4.365366 2.714480 3.259464 21 H 7.087459 5.918503 7.087482 5.916859 1.096794 22 O 5.357026 4.089457 5.830116 4.692152 1.458390 23 O 5.830281 4.694095 5.356798 4.088035 1.458389 16 17 18 19 20 16 C 0.000000 17 C 1.345443 0.000000 18 H 2.973165 2.973164 0.000000 19 H 1.067280 2.245004 3.871934 0.000000 20 H 2.245006 1.067281 3.871936 2.899386 0.000000 21 H 3.013625 3.013623 1.869073 3.922011 3.922001 22 O 1.403519 2.260487 2.083539 2.064820 3.321135 23 O 2.260487 1.403518 2.083534 3.321134 2.064815 21 22 23 21 H 0.000000 22 O 2.082324 0.000000 23 O 2.082324 2.333757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463153 0.7922193 0.7670938 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2058138362 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.560440966841E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.23D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 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 0.000199648 -0.000000123 0.000100527 2 6 0.000201178 -0.000000083 0.000101677 3 6 0.000191018 0.000000140 0.000092898 4 6 0.000158231 0.000000493 0.000069550 5 6 0.000161662 -0.000000369 0.000072073 6 6 0.000189762 -0.000000331 0.000092158 7 1 0.000018007 0.000000017 0.000009070 8 1 0.000018392 -0.000000069 0.000009283 9 1 0.000016847 -0.000000143 0.000008393 10 1 0.000016561 0.000000089 0.000008195 11 1 0.000013053 0.000000203 0.000003520 12 1 0.000012074 0.000000043 0.000007457 13 1 0.000012360 0.000000089 0.000002539 14 1 0.000011108 -0.000000533 0.000007706 15 6 -0.000115558 0.000000084 -0.000035208 16 6 -0.000271528 -0.000000061 -0.000144253 17 6 -0.000271847 0.000000322 -0.000144453 18 1 -0.000004474 0.000000017 -0.000013731 19 1 -0.000028408 0.000001178 -0.000013728 20 1 -0.000028481 -0.000001181 -0.000013742 21 1 -0.000002729 -0.000000005 0.000006497 22 8 -0.000248077 0.000004503 -0.000113046 23 8 -0.000248796 -0.000004277 -0.000113382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271847 RMS 0.000093957 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008188478 at pt 191 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.83068 # 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 0.862402 -0.729452 1.551083 2 6 0 0.863688 0.732416 1.549818 3 6 0 1.540121 1.421050 0.618721 4 6 0 2.343333 0.769967 -0.467597 5 6 0 2.343205 -0.773091 -0.465353 6 6 0 1.538056 -1.420885 0.621495 7 1 0 0.287691 -1.222810 2.331754 8 1 0 0.290221 1.228130 2.329913 9 1 0 1.544113 2.509682 0.600228 10 1 0 1.540146 -2.509553 0.604891 11 1 0 3.390385 -1.136002 -0.388023 12 1 0 1.973252 -1.139984 -1.445343 13 1 0 3.390712 1.132889 -0.393277 14 1 0 1.971608 1.134104 -1.447961 15 6 0 -2.495428 0.001083 0.345758 16 6 0 -1.161384 -0.673549 -1.387473 17 6 0 -1.160896 0.671900 -1.388576 18 1 0 -2.073817 0.001760 1.359977 19 1 0 -0.701467 -1.451119 -1.955788 20 1 0 -0.700443 1.448207 -1.958181 21 1 0 -3.589304 0.001419 0.265927 22 8 0 -1.984108 -1.166559 -0.362846 23 8 0 -1.983249 1.167187 -0.364752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461870 0.000000 3 C 2.439931 1.341164 0.000000 4 C 2.918302 2.502144 1.499715 0.000000 5 C 2.502138 2.918293 2.575736 1.543060 0.000000 6 C 1.341164 2.439931 2.841937 2.575738 1.499713 7 H 1.087723 2.183141 3.390142 4.004147 3.500170 8 H 2.183139 1.087724 2.127827 3.500178 4.004140 9 H 3.443958 2.126822 1.088796 2.192170 3.542684 10 H 2.126823 3.443958 3.930627 3.542681 2.192173 11 H 3.211871 3.691939 3.312933 2.176090 1.110978 12 H 3.221971 3.702432 3.317658 2.177351 1.109890 13 H 3.693400 3.212763 2.128817 1.110963 2.176058 14 H 3.701006 3.221105 2.130655 1.109905 2.177383 15 C 3.641636 3.642563 4.286779 4.966522 4.966851 16 C 3.568466 3.834753 3.963621 3.900378 3.625239 17 C 3.833943 3.568860 3.447602 3.624561 3.901162 18 H 3.031926 3.032958 3.952771 4.841630 4.841725 19 H 3.906998 4.416651 4.461184 4.052005 3.457043 20 H 4.415837 3.907034 3.414862 3.456359 4.052961 21 H 4.690787 4.691681 5.333931 6.027015 6.027379 22 O 3.457862 3.921012 4.481003 4.742136 4.346373 23 O 3.919872 3.458274 3.666852 4.345995 4.742679 6 7 8 9 10 6 C 0.000000 7 H 2.127823 0.000000 8 H 3.390142 2.450942 0.000000 9 H 3.930629 4.302124 2.491271 0.000000 10 H 1.088797 2.491266 4.302125 5.019238 0.000000 11 H 2.128711 4.126916 4.752611 4.204328 2.509165 12 H 2.130756 4.136960 4.763729 4.205779 2.503350 13 H 3.314190 4.754351 4.127696 2.508493 4.205748 14 H 3.316411 4.762023 4.136210 2.504006 4.204354 15 C 4.285676 3.631508 3.633504 4.761902 4.759863 16 C 3.446946 4.029163 4.420690 4.626406 3.826053 17 C 3.962887 4.419184 4.030173 3.827513 4.625060 18 H 3.951570 2.832074 2.834332 4.467249 4.465151 19 H 3.414493 4.406084 5.150636 5.221474 3.564012 20 H 4.460638 5.149202 4.406540 3.565139 5.220483 21 H 5.332842 4.560425 4.562409 5.723208 5.721113 22 O 3.665958 3.524927 4.261227 5.185615 3.893650 23 O 4.479999 4.259156 3.526131 3.895608 5.183911 11 12 13 14 15 11 H 0.000000 12 H 1.768108 0.000000 13 H 2.268897 2.877844 0.000000 14 H 2.879197 2.274090 1.768111 0.000000 15 C 6.039387 4.947644 6.039354 4.945258 0.000000 16 C 4.683094 3.169677 4.997322 3.617583 2.288863 17 C 4.998378 3.620640 4.681909 3.166977 2.288861 18 H 5.848719 5.054916 5.849310 5.052938 1.098361 19 H 4.393227 2.740709 5.085713 3.753212 3.259494 20 H 5.087082 3.756379 4.391571 2.738401 3.259490 21 H 7.101933 5.930707 7.101789 5.928249 1.096785 22 O 5.374639 4.102829 5.846117 4.703001 1.458409 23 O 5.846467 4.705807 5.374146 4.100650 1.458407 16 17 18 19 20 16 C 0.000000 17 C 1.345450 0.000000 18 H 2.972719 2.972719 0.000000 19 H 1.067295 2.244998 3.871498 0.000000 20 H 2.245000 1.067295 3.871504 2.899328 0.000000 21 H 3.013986 3.013983 1.869130 3.922434 3.922420 22 O 1.403493 2.260471 2.083540 2.064850 3.321128 23 O 2.260472 1.403492 2.083534 3.321127 2.064844 21 22 23 21 H 0.000000 22 O 2.082350 0.000000 23 O 2.082351 2.333747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437526 0.7851505 0.7609543 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7082777661 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000001 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.560978819356E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.72D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 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 0.000165924 -0.000000150 0.000082938 2 6 0.000168215 -0.000000083 0.000084647 3 6 0.000160206 0.000000119 0.000077523 4 6 0.000133363 0.000000487 0.000058511 5 6 0.000138199 -0.000000246 0.000062073 6 6 0.000158181 -0.000000344 0.000076351 7 1 0.000014801 -0.000000021 0.000007369 8 1 0.000015373 -0.000000052 0.000007678 9 1 0.000014121 -0.000000139 0.000007005 10 1 0.000013676 0.000000059 0.000006704 11 1 0.000011254 0.000000273 0.000003527 12 1 0.000010884 -0.000000110 0.000006187 13 1 0.000010242 0.000000135 0.000002126 14 1 0.000009516 -0.000000590 0.000006582 15 6 -0.000095789 0.000000100 -0.000029874 16 6 -0.000230242 -0.000000059 -0.000120688 17 6 -0.000230652 0.000000362 -0.000120962 18 1 -0.000004232 0.000000028 -0.000012421 19 1 -0.000024488 0.000001240 -0.000011155 20 1 -0.000024583 -0.000001257 -0.000011171 21 1 -0.000001195 -0.000000010 0.000005352 22 8 -0.000205928 0.000004501 -0.000093926 23 8 -0.000206846 -0.000004242 -0.000094376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230652 RMS 0.000078781 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009490399 at pt 192 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 11.08859 # 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 0.872217 -0.729460 1.555919 2 6 0 0.873693 0.732403 1.554797 3 6 0 1.549666 1.421038 0.623374 4 6 0 2.351321 0.769960 -0.464078 5 6 0 2.351589 -0.773094 -0.461546 6 6 0 1.547444 -1.420888 0.626026 7 1 0 0.298029 -1.222763 2.337005 8 1 0 0.301069 1.228058 2.335543 9 1 0 1.554186 2.509677 0.605247 10 1 0 1.549790 -2.509561 0.609582 11 1 0 3.398894 -1.135802 -0.385148 12 1 0 1.980670 -1.140179 -1.441126 13 1 0 3.398701 1.133223 -0.391767 14 1 0 1.977558 1.133752 -1.443830 15 6 0 -2.501261 0.001089 0.344182 16 6 0 -1.174960 -0.673543 -1.394972 17 6 0 -1.174504 0.671914 -1.396095 18 1 0 -2.074598 0.001785 1.356307 19 1 0 -0.717521 -1.451081 -1.965356 20 1 0 -0.716584 1.448194 -1.967803 21 1 0 -3.595510 0.001405 0.269727 22 8 0 -1.993372 -1.166548 -0.366931 23 8 0 -1.992563 1.167191 -0.368866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461864 0.000000 3 C 2.439922 1.341159 0.000000 4 C 2.918287 2.502130 1.499702 0.000000 5 C 2.502121 2.918276 2.575723 1.543056 0.000000 6 C 1.341159 2.439922 2.841928 2.575725 1.499699 7 H 1.087719 2.183097 3.390104 4.004125 3.500171 8 H 2.183093 1.087720 2.127853 3.500181 4.004116 9 H 3.443961 2.126833 1.088800 2.192145 3.542667 10 H 2.126833 3.443961 3.930623 3.542662 2.192148 11 H 3.212001 3.691912 3.312731 2.176135 1.110964 12 H 3.221745 3.702367 3.317794 2.177300 1.109914 13 H 3.694075 3.213321 2.128915 1.110943 2.176088 14 H 3.700248 3.220460 2.130483 1.109936 2.177348 15 C 3.658191 3.659334 4.301653 4.979157 4.979830 16 C 3.591910 3.856786 3.985546 3.922361 3.649348 17 C 3.855814 3.592567 3.472830 3.648248 3.923616 18 H 3.042742 3.043948 3.960651 4.846922 4.847283 19 H 3.930316 4.437459 4.482268 4.074880 3.484328 20 H 4.436562 3.930655 3.442503 3.483278 4.076348 21 H 4.706277 4.707393 5.349137 6.041022 6.041738 22 O 3.478506 3.939432 4.497714 4.757716 4.363765 23 O 3.938152 3.479216 3.687325 4.363048 4.758671 6 7 8 9 10 6 C 0.000000 7 H 2.127849 0.000000 8 H 3.390105 2.450823 0.000000 9 H 3.930626 4.302095 2.491340 0.000000 10 H 1.088800 2.491333 4.302097 5.019242 0.000000 11 H 2.128758 4.127110 4.752526 4.203968 2.509161 12 H 2.130633 4.136710 4.763700 4.206066 2.503251 13 H 3.314594 4.755106 4.128261 2.508166 4.206073 14 H 3.315944 4.761165 4.135598 2.504223 4.203953 15 C 4.300404 3.647627 3.650209 4.775754 4.773345 16 C 3.471951 4.049566 4.439762 4.645644 3.848826 17 C 3.984695 4.437813 4.051140 3.850779 4.643953 18 H 3.959356 2.844405 2.847181 4.474560 4.472208 19 H 3.441836 4.426486 5.168466 5.239872 3.590457 20 H 4.481674 5.166703 4.427512 3.592176 5.238624 21 H 5.347883 4.575136 4.577729 5.737890 5.735378 22 O 3.686195 3.544707 4.278080 5.200475 3.912961 23 O 4.496622 4.275562 3.546588 3.915431 5.198474 11 12 13 14 15 11 H 0.000000 12 H 1.768181 0.000000 13 H 2.269035 2.877555 0.000000 14 H 2.879562 2.273935 1.768187 0.000000 15 C 6.052790 4.957573 6.052512 4.953760 0.000000 16 C 4.706757 3.190279 5.018884 3.634153 2.288856 17 C 5.020540 3.638796 4.704858 3.186075 2.288854 18 H 5.855414 5.057165 5.856015 5.053918 1.098381 19 H 4.420557 2.766173 5.108629 3.770517 3.259523 20 H 5.110673 3.775214 4.417993 2.762575 3.259518 21 H 7.116445 5.943402 7.116009 5.939493 1.096779 22 O 5.392384 4.116747 5.862083 4.713744 1.458427 23 O 5.862750 4.718080 5.391419 4.113214 1.458425 16 17 18 19 20 16 C 0.000000 17 C 1.345457 0.000000 18 H 2.972365 2.972366 0.000000 19 H 1.067311 2.244994 3.871166 0.000000 20 H 2.244997 1.067311 3.871177 2.899276 0.000000 21 H 3.014273 3.014269 1.869180 3.922771 3.922749 22 O 1.403468 2.260457 2.083543 2.064877 3.321122 23 O 2.260458 1.403467 2.083536 3.321123 2.064869 21 22 23 21 H 0.000000 22 O 2.082377 0.000000 23 O 2.082378 2.333740 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412605 0.7781704 0.7548660 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2148960773 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 0.000001 -0.000027 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.561427780933E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 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 0.000135220 -0.000000177 0.000066915 2 6 0.000138876 -0.000000119 0.000069630 3 6 0.000133101 0.000000103 0.000064132 4 6 0.000110605 0.000000512 0.000048287 5 6 0.000117985 -0.000000060 0.000053729 6 6 0.000129769 -0.000000390 0.000062224 7 1 0.000011823 -0.000000059 0.000005805 8 1 0.000012722 -0.000000051 0.000006284 9 1 0.000011779 -0.000000151 0.000005839 10 1 0.000011060 0.000000023 0.000005356 11 1 0.000009780 0.000000399 0.000003720 12 1 0.000010000 -0.000000327 0.000005022 13 1 0.000008194 0.000000218 0.000001559 14 1 0.000007899 -0.000000753 0.000005671 15 6 -0.000077273 0.000000140 -0.000024611 16 6 -0.000193742 -0.000000044 -0.000099833 17 6 -0.000194290 0.000000419 -0.000100229 18 1 -0.000003869 0.000000042 -0.000011415 19 1 -0.000021075 0.000001329 -0.000008841 20 1 -0.000021195 -0.000001377 -0.000008849 21 1 0.000000406 -0.000000012 0.000004501 22 8 -0.000168249 0.000004652 -0.000077126 23 8 -0.000169526 -0.000004318 -0.000077771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194290 RMS 0.000065285 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011434216 at pt 288 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 11.34650 # 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 0.881789 -0.729474 1.560568 2 6 0 0.883650 0.732383 1.559734 3 6 0 1.559243 1.421021 0.628044 4 6 0 2.359252 0.769950 -0.460608 5 6 0 2.360296 -0.773099 -0.457511 6 6 0 1.556696 -1.420895 0.630443 7 1 0 0.307860 -1.222729 2.341869 8 1 0 0.311921 1.227980 2.341167 9 1 0 1.564391 2.509669 0.610358 10 1 0 1.559119 -2.509572 0.614026 11 1 0 3.407770 -1.135334 -0.381316 12 1 0 1.989137 -1.140643 -1.436849 13 1 0 3.406560 1.133811 -0.390631 14 1 0 1.983130 1.133144 -1.439716 15 6 0 -2.506929 0.001101 0.342707 16 6 0 -1.188680 -0.673531 -1.402553 17 6 0 -1.188280 0.671933 -1.403713 18 1 0 -2.075167 0.001834 1.352689 19 1 0 -0.733838 -1.451039 -1.975080 20 1 0 -0.733053 1.448190 -1.977627 21 1 0 -3.601531 0.001378 0.273702 22 8 0 -2.002515 -1.166533 -0.370918 23 8 0 -2.001791 1.167200 -0.372907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439913 1.341154 0.000000 4 C 2.918274 2.502118 1.499691 0.000000 5 C 2.502105 2.918259 2.575710 1.543053 0.000000 6 C 1.341154 2.439914 2.841918 2.575712 1.499686 7 H 1.087716 2.183056 3.390069 4.004105 3.500170 8 H 2.183051 1.087717 2.127878 3.500186 4.004093 9 H 3.443965 2.126845 1.088804 2.192120 3.542651 10 H 2.126844 3.443965 3.930618 3.542643 2.192125 11 H 3.211887 3.691507 3.312222 2.176186 1.110955 12 H 3.221769 3.702680 3.318240 2.177246 1.109933 13 H 3.695062 3.214054 2.129030 1.110920 2.176108 14 H 3.699190 3.219653 2.130302 1.109969 2.177325 15 C 3.674280 3.675861 4.316404 4.991610 4.992956 16 C 3.615253 3.878955 4.007687 3.944455 3.673996 17 C 3.877640 3.616430 3.498294 3.672063 3.946620 18 H 3.053132 3.054696 3.968393 4.852023 4.852904 19 H 3.953696 4.458532 4.503688 4.098003 3.512305 20 H 4.457439 3.954622 3.470574 3.510515 4.100450 21 H 4.721263 4.722827 5.364190 6.054821 6.056226 22 O 3.498695 3.957682 4.514364 4.773157 4.381371 23 O 3.956100 3.499990 3.707734 4.379977 4.774905 6 7 8 9 10 6 C 0.000000 7 H 2.127872 0.000000 8 H 3.390071 2.450712 0.000000 9 H 3.930623 4.302069 2.491407 0.000000 10 H 1.088803 2.491397 4.302071 5.019245 0.000000 11 H 2.128774 4.127084 4.751994 4.203274 2.509332 12 H 2.130550 4.136683 4.764120 4.206690 2.502993 13 H 3.315284 4.756236 4.128968 2.507699 4.206734 14 H 3.315195 4.759943 4.134853 2.504589 4.203215 15 C 4.314848 3.662983 3.666741 4.789592 4.786422 16 C 3.496958 4.069637 4.459034 4.665187 3.871438 17 C 4.006571 4.456183 4.072336 3.874397 4.662772 18 H 3.966891 2.856020 2.859845 4.481816 4.478930 19 H 3.469324 4.446719 5.186593 5.258664 3.616851 20 H 4.502958 5.184145 4.448870 3.619759 5.256862 21 H 5.362595 4.589019 4.592828 5.752531 5.749173 22 O 3.706131 3.563735 4.294847 5.215379 3.931806 23 O 4.513067 4.291416 3.566953 3.935312 5.212750 11 12 13 14 15 11 H 0.000000 12 H 1.768247 0.000000 13 H 2.269164 2.876942 0.000000 14 H 2.880243 2.273796 1.768257 0.000000 15 C 6.066248 4.968401 6.065490 4.961772 0.000000 16 C 4.731124 3.212147 5.040506 3.650456 2.288852 17 C 5.043331 3.658212 4.727814 3.204974 2.288849 18 H 5.861956 5.060173 5.862582 5.054420 1.098400 19 H 4.448896 2.792961 5.131746 3.787681 3.259555 20 H 5.135097 3.795368 4.444524 2.786800 3.259548 21 H 7.131021 5.956993 7.130013 5.950221 1.096775 22 O 5.410385 4.131606 5.877930 4.724004 1.458445 23 O 5.879207 4.731344 5.408483 4.125389 1.458442 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 2.972092 2.972095 0.000000 19 H 1.067327 2.244991 3.870924 0.000000 20 H 2.244995 1.067326 3.870945 2.899229 0.000000 21 H 3.014495 3.014489 1.869224 3.923034 3.922998 22 O 1.403442 2.260443 2.083550 2.064903 3.321118 23 O 2.260445 1.403442 2.083540 3.321120 2.064892 21 22 23 21 H 0.000000 22 O 2.082403 0.000000 23 O 2.082405 2.333734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388370 0.7712877 0.7488385 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7263074109 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000360 0.000000 0.000166 Rot= 1.000000 0.000002 -0.000025 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.561798007203E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 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 0.000107049 -0.000000193 0.000052150 2 6 0.000113378 -0.000000240 0.000056862 3 6 0.000109842 0.000000058 0.000052745 4 6 0.000089042 0.000000605 0.000038166 5 6 0.000101554 0.000000241 0.000047384 6 6 0.000103973 -0.000000478 0.000049376 7 1 0.000008979 -0.000000095 0.000004308 8 1 0.000010529 -0.000000082 0.000005140 9 1 0.000009865 -0.000000204 0.000004921 10 1 0.000008613 -0.000000010 0.000004078 11 1 0.000008603 0.000000707 0.000004293 12 1 0.000009667 -0.000000648 0.000004037 13 1 0.000005903 0.000000342 0.000000616 14 1 0.000006095 -0.000001175 0.000005164 15 6 -0.000060009 0.000000221 -0.000019589 16 6 -0.000161715 -0.000000017 -0.000081353 17 6 -0.000162533 0.000000520 -0.000082013 18 1 -0.000003454 0.000000075 -0.000010763 19 1 -0.000018143 0.000001452 -0.000006734 20 1 -0.000018321 -0.000001565 -0.000006722 21 1 0.000002135 -0.000000018 0.000003882 22 8 -0.000134569 0.000005029 -0.000062476 23 8 -0.000136485 -0.000004525 -0.000063475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162533 RMS 0.000053376 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014489717 at pt 385 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.60440 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001296 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 0.636320 -0.696825 1.452090 2 6 0 0.637636 0.699904 1.450906 3 6 0 1.017545 1.352985 0.273174 4 6 0 2.120260 0.769870 -0.579156 5 6 0 2.119000 -0.772914 -0.577577 6 6 0 1.014453 -1.352487 0.274994 7 1 0 0.186369 -1.249355 2.271663 8 1 0 0.188460 1.254572 2.269504 9 1 0 0.874518 2.429148 0.182508 10 1 0 0.870222 -2.428753 0.186719 11 1 0 3.089733 -1.139583 -0.181610 12 1 0 2.059974 -1.159255 -1.612194 13 1 0 3.091984 1.135771 -0.184902 14 1 0 2.060806 1.154123 -1.614536 15 6 0 -2.365139 0.000896 0.323899 16 6 0 -0.572063 -0.707522 -0.947717 17 6 0 -0.572016 0.705863 -0.949318 18 1 0 -2.198926 0.002012 1.409127 19 1 0 -0.273632 -1.408856 -1.705941 20 1 0 -0.271378 1.406184 -1.707387 21 1 0 -3.410878 0.000931 -0.008203 22 8 0 -1.711814 -1.163635 -0.247506 23 8 0 -1.711040 1.164001 -0.249831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396731 0.000000 3 C 2.395182 1.399249 0.000000 4 C 2.911913 2.514801 1.510785 0.000000 5 C 2.514693 2.911765 2.540950 1.542785 0.000000 6 C 1.399440 2.395218 2.705475 2.541020 1.510897 7 H 1.086022 2.162613 3.384817 3.993041 3.475662 8 H 2.162567 1.086057 2.163885 3.475868 3.992938 9 H 3.382350 2.157599 1.089406 2.210251 3.518475 10 H 2.157649 3.382420 3.785594 3.518573 2.210294 11 H 2.980646 3.472981 3.273177 2.178056 1.110656 12 H 3.410348 3.855139 3.309475 2.189138 1.105973 13 H 3.473966 2.981555 2.135488 1.110660 2.178065 14 H 3.854785 3.410082 2.165961 1.105982 2.189096 15 C 3.281522 3.282593 3.643250 4.639573 4.638852 16 C 2.686890 3.032757 2.874564 3.093078 2.717186 17 C 3.032222 2.687818 2.107121 2.718358 3.092983 18 H 2.920417 2.921452 3.668951 4.816456 4.815807 19 H 3.362762 3.904224 3.634805 3.427421 2.720720 20 H 3.902417 3.361540 2.363636 2.719877 3.426200 21 H 4.358799 4.359820 4.638767 5.613444 5.612716 22 O 2.936030 3.446346 3.748852 4.305024 3.864809 23 O 3.445186 2.936694 2.784677 3.865573 4.304447 6 7 8 9 10 6 C 0.000000 7 H 2.164034 0.000000 8 H 3.384833 2.503929 0.000000 9 H 3.785354 4.285966 2.491156 0.000000 10 H 1.089469 2.491109 4.285986 4.857905 0.000000 11 H 2.135557 3.802646 4.489691 4.216112 2.593040 12 H 2.166087 4.313103 4.939302 4.183647 2.502643 13 H 3.273999 4.490671 3.803771 2.593255 4.216653 14 H 3.308818 4.938903 4.312950 2.502466 4.183182 15 C 3.640835 3.444867 3.446440 4.051146 4.048404 16 C 2.104290 3.351598 3.844310 3.634379 2.515903 17 C 2.872740 3.843533 3.352644 2.518571 3.632692 18 H 3.666978 2.828343 2.829977 4.103857 4.101533 19 H 2.363567 4.007291 4.807447 4.428856 2.435315 20 H 3.632281 4.805649 4.006257 2.435412 4.426922 21 H 4.636324 4.438603 4.440135 4.929222 4.926376 22 O 2.782302 3.155418 3.974181 4.447709 2.907918 23 O 3.746527 3.972705 3.156478 2.910777 4.445376 11 12 13 14 15 11 H 0.000000 12 H 1.762771 0.000000 13 H 2.275357 2.892983 0.000000 14 H 2.893623 2.313380 1.762815 0.000000 15 C 5.595700 4.967498 5.597054 4.967540 0.000000 16 C 3.765945 2.751947 4.171912 3.292775 2.309542 17 C 4.171745 3.293243 3.767499 2.752309 2.309404 18 H 5.639468 5.349313 5.640927 5.349319 1.097883 19 H 3.702475 2.348788 4.485093 3.467970 3.237600 20 H 4.483970 3.467815 3.701795 2.347602 3.238024 21 H 6.602180 5.817993 6.603506 5.818031 1.097207 22 O 4.802060 4.011082 5.326130 4.633944 1.452401 23 O 5.325276 4.634015 4.803545 4.011151 1.452524 16 17 18 19 20 16 C 0.000000 17 C 1.413387 0.000000 18 H 2.950396 2.950339 0.000000 19 H 1.075097 2.265734 3.924405 0.000000 20 H 2.266113 1.074943 3.924258 2.815041 0.000000 21 H 3.073022 3.072745 1.864847 3.835639 3.836460 22 O 1.413283 2.299283 2.083374 2.062895 3.287869 23 O 2.299329 1.412991 2.083361 3.287246 2.062946 21 22 23 21 H 0.000000 22 O 2.073716 0.000000 23 O 2.073781 2.327637 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574752 1.0843747 0.9967724 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2979002611 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= -0.012762 0.000004 -0.007441 Rot= 0.999999 -0.000015 0.001650 0.000006 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.736850270096E-02 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=7.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=6.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.81D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -0.001383385 0.005144275 0.003355351 2 6 -0.001391479 -0.005146679 0.003378458 3 6 -0.010135968 -0.002733799 -0.011335648 4 6 0.000688769 0.000103988 0.000138083 5 6 0.000696228 -0.000116991 0.000137866 6 6 -0.010145330 0.002731901 -0.011362820 7 1 0.000796301 -0.000159978 0.000278937 8 1 0.000797744 0.000158268 0.000281132 9 1 -0.000008064 -0.000072473 0.000064705 10 1 -0.000007251 0.000071153 0.000066937 11 1 -0.000088552 -0.000053686 0.000175695 12 1 0.000215529 0.000038430 -0.000024895 13 1 -0.000086643 0.000054434 0.000171993 14 1 0.000221078 -0.000032233 -0.000025811 15 6 0.000662249 0.000000264 -0.000319232 16 6 0.010698244 -0.007341711 0.009133528 17 6 0.010693431 0.007342126 0.009101486 18 1 0.000004960 0.000000152 -0.000016195 19 1 -0.001113096 0.000732641 -0.000874947 20 1 -0.001144102 -0.000723995 -0.000912382 21 1 0.000064013 0.000000721 -0.000048355 22 8 -0.000023334 0.000485009 -0.000687572 23 8 -0.000011341 -0.000481816 -0.000676314 ------------------------------------------------------------------- Cartesian Forces: Max 0.011362820 RMS 0.003938673 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 = 0.000016078 at pt 44 Maximum DWI gradient std dev = 0.030846392 at pt 26 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 0.25790 # 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 0.634765 -0.690936 1.455859 2 6 0 0.636074 0.694016 1.454696 3 6 0 1.005593 1.349685 0.260080 4 6 0 2.121124 0.769995 -0.578975 5 6 0 2.119870 -0.773049 -0.577395 6 6 0 1.002498 -1.349197 0.261875 7 1 0 0.197419 -1.252072 2.276187 8 1 0 0.199532 1.257262 2.274052 9 1 0 0.874709 2.428680 0.183600 10 1 0 0.870453 -2.428300 0.187851 11 1 0 3.088705 -1.140353 -0.179317 12 1 0 2.063022 -1.158670 -1.612748 13 1 0 3.090965 1.136543 -0.182627 14 1 0 2.063898 1.153575 -1.615081 15 6 0 -2.364334 0.000898 0.323516 16 6 0 -0.559611 -0.715697 -0.936850 17 6 0 -0.559573 0.714054 -0.938496 18 1 0 -2.198854 0.002012 1.408890 19 1 0 -0.288686 -1.401148 -1.721225 20 1 0 -0.286774 1.398449 -1.722977 21 1 0 -3.410047 0.000938 -0.008870 22 8 0 -1.711881 -1.163224 -0.248107 23 8 0 -1.711096 1.163592 -0.250419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384954 0.000000 3 C 2.394063 1.411932 0.000000 4 C 2.912754 2.519319 1.511444 0.000000 5 C 2.519207 2.912615 2.539484 1.543046 0.000000 6 C 1.412137 2.394119 2.698884 2.539553 1.511570 7 H 1.085855 2.157434 3.389243 3.992662 3.473934 8 H 2.157393 1.085891 2.171257 3.474149 3.992570 9 H 3.377606 2.163722 1.089592 2.210499 3.518609 10 H 2.163753 3.377675 3.781091 3.518706 2.210543 11 H 2.982885 3.471355 3.276082 2.178387 1.109963 12 H 3.416876 3.857180 3.304162 2.189020 1.106296 13 H 3.472354 2.983815 2.142475 1.109974 2.178396 14 H 3.856853 3.416636 2.162105 1.106310 2.189019 15 C 3.279547 3.280614 3.630380 4.639541 4.638828 16 C 2.674360 3.022655 2.854524 3.085724 2.704093 17 C 3.022148 2.675321 2.071318 2.705276 3.085658 18 H 2.917495 2.918524 3.661211 4.817013 4.816371 19 H 3.383937 3.915529 3.628748 3.438863 2.739343 20 H 3.914047 3.383117 2.367511 2.738917 3.437979 21 H 4.357135 4.358151 4.624860 5.613405 5.612687 22 O 2.938248 3.444092 3.735990 4.305663 3.865615 23 O 3.442924 2.938899 2.770495 3.866365 4.305090 6 7 8 9 10 6 C 0.000000 7 H 2.171414 0.000000 8 H 3.389283 2.509335 0.000000 9 H 3.780848 4.287840 2.489593 0.000000 10 H 1.089670 2.489505 4.287860 4.856984 0.000000 11 H 2.142552 3.794933 4.484963 4.215624 2.591189 12 H 2.162227 4.314281 4.941309 4.184260 2.505262 13 H 3.276916 4.485962 3.796081 2.591435 4.216164 14 H 3.303544 4.940936 4.314159 2.505058 4.183862 15 C 3.627963 3.456217 3.457811 4.050321 4.047624 16 C 2.068441 3.344309 3.844315 3.633151 2.498609 17 C 2.852711 3.843550 3.345413 2.501241 3.631532 18 H 3.659243 2.840255 2.841903 4.103272 4.100975 19 H 2.366969 4.029619 4.823665 4.432767 2.458296 20 H 3.626488 4.822138 4.028979 2.458751 4.431078 21 H 4.622415 4.450318 4.451870 4.928499 4.925706 22 O 2.768125 3.166288 3.984161 4.447312 2.908423 23 O 3.733651 3.982663 3.167370 2.911221 4.445016 11 12 13 14 15 11 H 0.000000 12 H 1.762692 0.000000 13 H 2.276900 2.893080 0.000000 14 H 2.893744 2.312246 1.762692 0.000000 15 C 5.593830 4.969427 5.595191 4.969513 0.000000 16 C 3.750253 2.744315 4.162493 3.291955 2.314964 17 C 4.162344 3.292372 3.751835 2.744730 2.314829 18 H 5.637879 5.351735 5.639351 5.351780 1.097917 19 H 3.721863 2.366663 4.497688 3.474554 3.233422 20 H 4.496917 3.474557 3.721612 2.365853 3.233812 21 H 6.600407 5.819931 6.601738 5.820013 1.097267 22 O 4.801133 4.013995 5.325462 4.636019 1.451767 23 O 5.324595 4.636034 4.802616 4.014097 1.451888 16 17 18 19 20 16 C 0.000000 17 C 1.429752 0.000000 18 H 2.950376 2.950334 0.000000 19 H 1.076331 2.271590 3.926222 0.000000 20 H 2.272014 1.076209 3.926153 2.799598 0.000000 21 H 3.082158 3.081873 1.864681 3.826343 3.827014 22 O 1.415052 2.308381 2.083400 2.062079 3.281514 23 O 2.308427 1.414758 2.083383 3.280917 2.062105 21 22 23 21 H 0.000000 22 O 2.072746 0.000000 23 O 2.072811 2.326817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604671 1.0870020 0.9989661 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4133137904 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= -0.000032 0.000000 -0.000186 Rot= 1.000000 0.000001 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.112046560262E-01 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.53D-06 Max=8.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=5.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -0.002613356 0.008986276 0.006228860 2 6 -0.002623977 -0.008978706 0.006256671 3 6 -0.021200426 -0.005913229 -0.022580827 4 6 0.001427920 0.000194723 0.000261822 5 6 0.001430431 -0.000202880 0.000262286 6 6 -0.021221782 0.005899700 -0.022628694 7 1 0.001689551 -0.000394201 0.000632897 8 1 0.001691224 0.000390577 0.000634562 9 1 0.000000450 -0.000134989 0.000147899 10 1 0.000008587 0.000133633 0.000153275 11 1 -0.000189868 -0.000131674 0.000377419 12 1 0.000487376 0.000089391 -0.000080267 13 1 -0.000188452 0.000132012 0.000376367 14 1 0.000487969 -0.000089103 -0.000079893 15 6 0.001489841 0.000000317 -0.000691883 16 6 0.021924543 -0.014008240 0.018865661 17 6 0.021896279 0.014031026 0.018793363 18 1 0.000016683 0.000000236 -0.000032381 19 1 -0.002266464 0.001346935 -0.001979056 20 1 -0.002284774 -0.001352359 -0.001992403 21 1 0.000131199 0.000000143 -0.000099339 22 8 -0.000052369 0.000989103 -0.001417072 23 8 -0.000040585 -0.000988689 -0.001409268 ------------------------------------------------------------------- Cartesian Forces: Max 0.022628694 RMS 0.007939613 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 = 0.000013098 at pt 13 Maximum DWI gradient std dev = 0.010882964 at pt 17 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 0.51575 # 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 0.633282 -0.685908 1.459395 2 6 0 0.634585 0.688992 1.458248 3 6 0 0.993282 1.346272 0.247070 4 6 0 2.121921 0.770097 -0.578820 5 6 0 2.120668 -0.773155 -0.577240 6 6 0 0.990177 -1.345793 0.248839 7 1 0 0.209151 -1.255020 2.280803 8 1 0 0.211275 1.260187 2.278679 9 1 0 0.874736 2.427981 0.184553 10 1 0 0.870537 -2.427613 0.188841 11 1 0 3.087320 -1.141332 -0.176618 12 1 0 2.066435 -1.158028 -1.613328 13 1 0 3.089590 1.137525 -0.179935 14 1 0 2.067311 1.152932 -1.615660 15 6 0 -2.363439 0.000898 0.323115 16 6 0 -0.546973 -0.723656 -0.925902 17 6 0 -0.546949 0.722024 -0.927585 18 1 0 -2.198728 0.002013 1.408663 19 1 0 -0.303782 -1.392559 -1.735499 20 1 0 -0.301964 1.389840 -1.737345 21 1 0 -3.409123 0.000938 -0.009574 22 8 0 -1.711888 -1.162786 -0.248716 23 8 0 -1.711100 1.163154 -0.251026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374901 0.000000 3 C 2.393552 1.423950 0.000000 4 C 2.913815 2.523567 1.512580 0.000000 5 C 2.523452 2.913679 2.538199 1.543253 0.000000 6 C 1.424173 2.393630 2.692067 2.538277 1.512723 7 H 1.085581 2.153317 3.393767 3.992146 3.471959 8 H 2.153277 1.085616 2.178619 3.472183 3.992059 9 H 3.373400 2.168883 1.089980 2.210608 3.518515 10 H 2.168902 3.373469 3.776330 3.518610 2.210642 11 H 2.984335 3.469695 3.279128 2.178835 1.109265 12 H 3.423223 3.859566 3.299130 2.188824 1.106593 13 H 3.470700 2.985276 2.149515 1.109278 2.178844 14 H 3.859240 3.422989 2.158861 1.106608 2.188829 15 C 3.277678 3.278742 3.617097 4.639354 4.638643 16 C 2.661592 3.012611 2.834228 3.078109 2.690785 17 C 3.012124 2.662576 2.035144 2.691990 3.078064 18 H 2.914805 2.915830 3.653117 4.817473 4.816833 19 H 3.403644 3.925991 3.621347 3.449495 2.757387 20 H 3.924610 3.402958 2.370119 2.757078 3.448701 21 H 4.355533 4.356547 4.610528 5.613207 5.612491 22 O 2.940218 3.442201 3.722784 4.306169 3.866294 23 O 3.441032 2.940865 2.755960 3.867039 4.305596 6 7 8 9 10 6 C 0.000000 7 H 2.178788 0.000000 8 H 3.393828 2.515209 0.000000 9 H 3.776086 4.289728 2.487828 0.000000 10 H 1.090068 2.487711 4.289746 4.855598 0.000000 11 H 2.149611 3.786251 4.479667 4.214970 2.588862 12 H 2.158994 4.315457 4.943390 4.184732 2.507954 13 H 3.279977 4.480673 3.787416 2.589152 4.215496 14 H 3.298515 4.943017 4.315350 2.507738 4.184351 15 C 3.614669 3.468154 3.469754 4.049161 4.046517 16 C 2.032216 3.337219 3.844465 3.631416 2.481020 17 C 2.832419 3.843715 3.338361 2.483612 3.629861 18 H 3.651149 2.852831 2.854479 4.102432 4.100175 19 H 2.369412 4.051259 4.839005 4.435316 2.480614 20 H 3.619150 4.837565 4.050762 2.481139 4.433724 21 H 4.608069 4.462641 4.464202 4.927441 4.924705 22 O 2.753581 3.177635 3.994632 4.446566 2.908637 23 O 3.720427 3.993130 3.178734 2.911368 4.444316 11 12 13 14 15 11 H 0.000000 12 H 1.762560 0.000000 13 H 2.278861 2.893273 0.000000 14 H 2.893943 2.310961 1.762554 0.000000 15 C 5.591529 4.971590 5.592898 4.971678 0.000000 16 C 3.734162 2.736994 4.152716 3.291174 2.320468 17 C 4.152584 3.291598 3.735778 2.737423 2.320325 18 H 5.635837 5.354413 5.637317 5.354460 1.097973 19 H 3.740694 2.384923 4.509554 3.480800 3.228282 20 H 4.508874 3.480851 3.740565 2.384198 3.228674 21 H 6.598216 5.822110 6.599555 5.822194 1.097332 22 O 4.799798 4.017203 5.324505 4.638258 1.451092 23 O 5.323629 4.638268 4.801285 4.017303 1.451214 16 17 18 19 20 16 C 0.000000 17 C 1.445681 0.000000 18 H 2.950438 2.950398 0.000000 19 H 1.077971 2.276690 3.927010 0.000000 20 H 2.277133 1.077825 3.926977 2.782401 0.000000 21 H 3.091375 3.091076 1.864525 3.816254 3.816894 22 O 1.417196 2.317424 2.083429 2.060602 3.274111 23 O 2.317477 1.416890 2.083410 3.273511 2.060630 21 22 23 21 H 0.000000 22 O 2.071726 0.000000 23 O 2.071793 2.325941 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9634925 1.0897237 1.0011892 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5397476083 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= -0.000017 -0.000001 -0.000153 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.173310741746E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=8.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=5.70D-08 Max=4.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.80D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -0.003410214 0.010457072 0.007888390 2 6 -0.003420009 -0.010447138 0.007924300 3 6 -0.030324271 -0.008586916 -0.030968905 4 6 0.001774203 0.000210269 0.000289675 5 6 0.001773654 -0.000219211 0.000290238 6 6 -0.030343992 0.008565869 -0.031026511 7 1 0.002460421 -0.000607384 0.000905096 8 1 0.002462694 0.000602466 0.000907312 9 1 -0.000035242 -0.000206815 0.000161409 10 1 -0.000023546 0.000205096 0.000168714 11 1 -0.000341274 -0.000228512 0.000610933 12 1 0.000745487 0.000142135 -0.000125847 13 1 -0.000339013 0.000229326 0.000609567 14 1 0.000745129 -0.000143092 -0.000125850 15 6 0.002323630 0.000000271 -0.001010641 16 6 0.030751376 -0.018551926 0.026441993 17 6 0.030724572 0.018581988 0.026363653 18 1 0.000029282 0.000000360 -0.000045076 19 1 -0.003022843 0.001936332 -0.002567743 20 1 -0.003039215 -0.001939556 -0.002585173 21 1 0.000199093 -0.000000054 -0.000149299 22 8 0.000150544 0.001446397 -0.001980827 23 8 0.000159535 -0.001446975 -0.001975407 ------------------------------------------------------------------- Cartesian Forces: Max 0.031026511 RMS 0.010987792 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 = 0.000017667 at pt 28 Maximum DWI gradient std dev = 0.006640015 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 0.77361 # 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 0.631907 -0.681854 1.462526 2 6 0 0.633207 0.684942 1.461393 3 6 0 0.980456 1.342616 0.234213 4 6 0 2.122590 0.770168 -0.578718 5 6 0 2.121337 -0.773230 -0.577137 6 6 0 0.977346 -1.342146 0.235961 7 1 0 0.221597 -1.258220 2.285421 8 1 0 0.223734 1.263363 2.283308 9 1 0 0.874368 2.426964 0.185138 10 1 0 0.870228 -2.426606 0.189463 11 1 0 3.085385 -1.142590 -0.173297 12 1 0 2.070320 -1.157304 -1.613964 13 1 0 3.087667 1.138788 -0.176620 14 1 0 2.071194 1.152202 -1.616296 15 6 0 -2.362412 0.000898 0.322683 16 6 0 -0.534098 -0.731166 -0.914774 17 6 0 -0.534081 0.729548 -0.916486 18 1 0 -2.198563 0.002015 1.408433 19 1 0 -0.318195 -1.383157 -1.748153 20 1 0 -0.316452 1.380422 -1.750084 21 1 0 -3.408075 0.000938 -0.010346 22 8 0 -1.711790 -1.162318 -0.249337 23 8 0 -1.711000 1.162686 -0.251646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366798 0.000000 3 C 2.393475 1.434953 0.000000 4 C 2.914992 2.527366 1.514273 0.000000 5 C 2.527246 2.914858 2.537065 1.543399 0.000000 6 C 1.435192 2.393575 2.684764 2.537155 1.514434 7 H 1.085222 2.150424 3.398186 3.991418 3.469649 8 H 2.150385 1.085257 2.185796 3.469883 3.991334 9 H 3.369756 2.172930 1.090630 2.210545 3.518129 10 H 2.172934 3.369824 3.771099 3.518220 2.210566 11 H 2.984585 3.467746 3.282231 2.179445 1.108559 12 H 3.429267 3.862251 3.294413 2.188519 1.106854 13 H 3.468760 2.985538 2.156541 1.108574 2.179454 14 H 3.861924 3.429039 2.156467 1.106870 2.188527 15 C 3.275872 3.276936 3.603166 4.638916 4.638206 16 C 2.648311 3.002355 2.813293 3.070005 2.677144 17 C 3.001880 2.649313 1.998445 2.678365 3.069974 18 H 2.912416 2.913438 3.644471 4.817800 4.817160 19 H 3.420961 3.934893 3.611939 3.458586 2.773915 20 H 3.933603 3.420399 2.370830 2.773704 3.457866 21 H 4.353965 4.354979 4.595554 5.612755 5.612039 22 O 2.941808 3.440636 3.709003 4.306444 3.866743 23 O 3.439466 2.942456 2.740870 3.867487 4.305870 6 7 8 9 10 6 C 0.000000 7 H 2.185975 0.000000 8 H 3.398270 2.521584 0.000000 9 H 3.770859 4.291605 2.485882 0.000000 10 H 1.090729 2.485736 4.291621 4.853573 0.000000 11 H 2.156651 3.776234 4.473540 4.214118 2.585965 12 H 2.156613 4.316614 4.945527 4.184979 2.510716 13 H 3.283095 4.474556 3.777417 2.586302 4.214628 14 H 3.293802 4.945153 4.316524 2.510494 4.184609 15 C 3.600732 3.480635 3.482243 4.047401 4.044810 16 C 1.995482 3.330181 3.844500 3.628687 2.462922 17 C 2.811487 3.843758 3.331355 2.465466 3.627191 18 H 3.642507 2.866091 2.867739 4.101187 4.098971 19 H 2.369982 4.071449 4.852878 4.435858 2.501098 20 H 3.609801 4.851518 4.071088 2.501677 4.434356 21 H 4.593088 4.475550 4.477120 4.925762 4.923085 22 O 2.738485 3.189385 4.005555 4.445213 2.908227 23 O 3.706635 4.004051 3.190505 2.910894 4.443009 11 12 13 14 15 11 H 0.000000 12 H 1.762411 0.000000 13 H 2.281382 2.893612 0.000000 14 H 2.894287 2.309507 1.762403 0.000000 15 C 5.588565 4.974048 5.589943 4.974134 0.000000 16 C 3.717487 2.730101 4.142316 3.290403 2.325931 17 C 4.142193 3.290835 3.719131 2.730537 2.325783 18 H 5.633125 5.357450 5.634614 5.357494 1.098044 19 H 3.757978 2.402919 4.519935 3.486346 3.222234 20 H 4.519330 3.486440 3.757952 2.402257 3.222639 21 H 6.595395 5.824597 6.596743 5.824678 1.097415 22 O 4.797818 4.020769 5.323078 4.640748 1.450375 23 O 5.322193 4.640759 4.799313 4.020867 1.450497 16 17 18 19 20 16 C 0.000000 17 C 1.460715 0.000000 18 H 2.950473 2.950433 0.000000 19 H 1.079919 2.280745 3.926642 0.000000 20 H 2.281209 1.079762 3.926650 2.763580 0.000000 21 H 3.100599 3.100291 1.864365 3.805660 3.806284 22 O 1.419738 2.326207 2.083464 2.058476 3.265690 23 O 2.326266 1.419421 2.083444 3.265081 2.058516 21 22 23 21 H 0.000000 22 O 2.070668 0.000000 23 O 2.070737 2.325005 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668057 1.0926425 1.0035169 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6895301148 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000006 -0.000001 -0.000113 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.250498990006E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.45D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.42D-08 NDo= 72 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 -0.003729825 0.009912185 0.008185997 2 6 -0.003735360 -0.009903799 0.008227693 3 6 -0.037041651 -0.010726258 -0.036052189 4 6 0.001668607 0.000162392 0.000201139 5 6 0.001664993 -0.000171791 0.000201702 6 6 -0.037044463 0.010696930 -0.036104598 7 1 0.003052754 -0.000773904 0.001063108 8 1 0.003055875 0.000767808 0.001065879 9 1 -0.000145032 -0.000309079 0.000088148 10 1 -0.000131183 0.000307209 0.000096466 11 1 -0.000538706 -0.000331997 0.000873755 12 1 0.000988154 0.000179919 -0.000156609 13 1 -0.000535676 0.000333496 0.000872069 14 1 0.000987420 -0.000181790 -0.000156987 15 6 0.003112267 0.000001069 -0.001272484 16 6 0.036746665 -0.020563310 0.031619275 17 6 0.036737893 0.020606285 0.031547456 18 1 0.000043876 0.000000367 -0.000055263 19 1 -0.003332687 0.002412042 -0.002656179 20 1 -0.003350432 -0.002416252 -0.002675041 21 1 0.000264374 -0.000000188 -0.000192235 22 8 0.000628651 0.001816332 -0.002362850 23 8 0.000633484 -0.001817668 -0.002358253 ------------------------------------------------------------------- Cartesian Forces: Max 0.037044463 RMS 0.012959883 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 = 0.000015456 at pt 45 Maximum DWI gradient std dev = 0.004609506 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.03146 # 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 0.630642 -0.678676 1.465219 2 6 0 0.631941 0.681765 1.464102 3 6 0 0.967139 1.338716 0.221536 4 6 0 2.123086 0.770209 -0.578671 5 6 0 2.121831 -0.773274 -0.577090 6 6 0 0.964032 -1.338258 0.223269 7 1 0 0.234719 -1.261637 2.289947 8 1 0 0.236870 1.266753 2.287847 9 1 0 0.873469 2.425594 0.185230 10 1 0 0.869387 -2.425244 0.189589 11 1 0 3.082810 -1.144117 -0.169250 12 1 0 2.074716 -1.156546 -1.614628 13 1 0 3.085106 1.140323 -0.172580 14 1 0 2.075588 1.151435 -1.616962 15 6 0 -2.361243 0.000899 0.322219 16 6 0 -0.521035 -0.738170 -0.903476 17 6 0 -0.521017 0.736569 -0.905210 18 1 0 -2.198354 0.002016 1.408194 19 1 0 -0.331528 -1.373090 -1.758935 20 1 0 -0.329858 1.370336 -1.760946 21 1 0 -3.406889 0.000937 -0.011191 22 8 0 -1.711551 -1.161820 -0.249966 23 8 0 -1.710760 1.162187 -0.252273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360442 0.000000 3 C 2.393710 1.444960 0.000000 4 C 2.916186 2.530663 1.516492 0.000000 5 C 2.530538 2.916054 2.536064 1.543484 0.000000 6 C 1.445212 2.393834 2.676976 2.536167 1.516668 7 H 1.084793 2.148632 3.402440 3.990401 3.466929 8 H 2.148596 1.084826 2.192741 3.467174 3.990320 9 H 3.366575 2.175956 1.091510 2.210291 3.517427 10 H 2.175945 3.366641 3.765366 3.517514 2.210299 11 H 2.983497 3.465320 3.285307 2.180216 1.107854 12 H 3.434992 3.865173 3.290070 2.188134 1.107069 13 H 3.466343 2.984462 2.163440 1.107870 2.180224 14 H 3.864844 3.434772 2.154950 1.107085 2.188144 15 C 3.274087 3.275153 3.588595 4.638172 4.637461 16 C 2.634506 2.991822 2.791733 3.061385 2.663175 17 C 2.991350 2.635518 1.961312 2.664402 3.061361 18 H 2.910295 2.911316 3.635281 4.817946 4.817305 19 H 3.435572 3.941912 3.600374 3.465816 2.788459 20 H 3.940704 3.435130 2.369269 2.788344 3.465163 21 H 4.352393 4.353409 4.579949 5.611991 5.611273 22 O 2.942985 3.439301 3.694641 4.306416 3.866884 23 O 3.438128 2.943637 2.725216 3.867630 4.305841 6 7 8 9 10 6 C 0.000000 7 H 2.192927 0.000000 8 H 3.402547 2.528391 0.000000 9 H 3.765133 4.293426 2.483781 0.000000 10 H 1.091619 2.483605 4.293438 4.850842 0.000000 11 H 2.163558 3.764716 4.466430 4.213037 2.582498 12 H 2.155111 4.317678 4.947663 4.184998 2.513486 13 H 3.286185 4.467455 3.765917 2.582883 4.213531 14 H 3.289465 4.947288 4.317605 2.513258 4.184636 15 C 3.586165 3.493561 3.495178 4.044907 4.042367 16 C 1.958337 3.323121 3.844305 3.624821 2.444235 17 C 2.789936 3.843565 3.324319 2.446723 3.623379 18 H 3.633327 2.879957 2.881608 4.099448 4.097271 19 H 2.368295 4.089805 4.865007 4.434162 2.519122 20 H 3.598297 4.863719 4.089576 2.519755 4.432743 21 H 4.577484 4.488946 4.490529 4.923313 4.920692 22 O 2.722834 3.201420 4.016815 4.443114 2.907008 23 O 3.692273 4.015308 3.202563 2.909613 4.440954 11 12 13 14 15 11 H 0.000000 12 H 1.762250 0.000000 13 H 2.284443 2.894131 0.000000 14 H 2.894810 2.307982 1.762241 0.000000 15 C 5.584829 4.976825 5.586217 4.976909 0.000000 16 C 3.700214 2.723729 4.131246 3.289699 2.331291 17 C 4.131125 3.290135 3.701876 2.724162 2.331142 18 H 5.629623 5.360863 5.631122 5.360906 1.098124 19 H 3.773226 2.420274 4.528482 3.491072 3.215399 20 H 4.527944 3.491207 3.773300 2.419673 3.215814 21 H 6.591838 5.827416 6.593197 5.827495 1.097515 22 O 4.795074 4.024693 5.321068 4.643516 1.449624 23 O 5.320174 4.643530 4.796578 4.024788 1.449745 16 17 18 19 20 16 C 0.000000 17 C 1.474740 0.000000 18 H 2.950440 2.950401 0.000000 19 H 1.082056 2.283728 3.925132 0.000000 20 H 2.284207 1.081890 3.925178 2.743427 0.000000 21 H 3.109760 3.109450 1.864192 3.794787 3.795394 22 O 1.422633 2.334651 2.083503 2.055745 3.256370 23 O 2.334710 1.422310 2.083482 3.255755 2.055799 21 22 23 21 H 0.000000 22 O 2.069586 0.000000 23 O 2.069656 2.324008 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9704891 1.0957898 1.0059760 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8673546549 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000033 -0.000001 -0.000069 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.337442609737E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.55D-04 Max=4.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.47D-08 NDo= 72 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 -0.003726655 0.008409065 0.007581913 2 6 -0.003726627 -0.008404316 0.007626371 3 6 -0.041713062 -0.012363166 -0.038666787 4 6 0.001217102 0.000083059 0.000052286 5 6 0.001211180 -0.000092561 0.000052849 6 6 -0.041687102 0.012323865 -0.038702978 7 1 0.003489650 -0.000894067 0.001125008 8 1 0.003493700 0.000886976 0.001128260 9 1 -0.000308948 -0.000423127 -0.000045673 10 1 -0.000293705 0.000421115 -0.000036958 11 1 -0.000760125 -0.000427734 0.001147440 12 1 0.001207554 0.000197394 -0.000171211 13 1 -0.000756604 0.000430079 0.001145714 14 1 0.001206862 -0.000200067 -0.000172005 15 6 0.003836024 0.000002218 -0.001481066 16 6 0.040436665 -0.020781831 0.034902226 17 6 0.040455378 0.020840224 0.034847370 18 1 0.000060456 0.000000303 -0.000063567 19 1 -0.003294523 0.002750675 -0.002416794 20 1 -0.003313868 -0.002756197 -0.002435868 21 1 0.000324945 -0.000000230 -0.000227980 22 8 0.001320431 0.002103370 -0.002596715 23 8 0.001321271 -0.002105047 -0.002591835 ------------------------------------------------------------------- Cartesian Forces: Max 0.041713062 RMS 0.014122479 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 = 0.000011428 at pt 45 Maximum DWI gradient std dev = 0.003373322 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.28931 # 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 0.629486 -0.676229 1.467473 2 6 0 0.630786 0.679319 1.466370 3 6 0 0.953377 1.334595 0.209055 4 6 0 2.123369 0.770220 -0.578678 5 6 0 2.122112 -0.773288 -0.577097 6 6 0 0.950284 -1.334151 0.210780 7 1 0 0.248493 -1.265231 2.294301 8 1 0 0.250661 1.270319 2.292213 9 1 0 0.871940 2.423866 0.184747 10 1 0 0.867917 -2.423526 0.189140 11 1 0 3.079535 -1.145889 -0.164405 12 1 0 2.079637 -1.155805 -1.615283 13 1 0 3.081844 1.142106 -0.167741 14 1 0 2.080506 1.150682 -1.617622 15 6 0 -2.359922 0.000900 0.321723 16 6 0 -0.507847 -0.744648 -0.892032 17 6 0 -0.507819 0.743068 -0.893779 18 1 0 -2.198091 0.002017 1.407941 19 1 0 -0.343481 -1.362528 -1.767755 20 1 0 -0.341886 1.359752 -1.769838 21 1 0 -3.405553 0.000936 -0.012111 22 8 0 -1.711143 -1.161291 -0.250600 23 8 0 -1.710352 1.161659 -0.252906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355549 0.000000 3 C 2.394146 1.454060 0.000000 4 C 2.917299 2.533434 1.519185 0.000000 5 C 2.533302 2.917169 2.535182 1.543510 0.000000 6 C 1.454321 2.394294 2.668748 2.535301 1.519374 7 H 1.084308 2.147765 3.406495 3.989013 3.463723 8 H 2.147732 1.084340 2.199429 3.463979 3.988934 9 H 3.363742 2.178108 1.092581 2.209850 3.516409 10 H 2.178080 3.363807 3.759146 3.516492 2.209844 11 H 2.980998 3.462251 3.288285 2.181135 1.107160 12 H 3.440395 3.868260 3.286148 2.187701 1.107229 13 H 3.463282 2.981975 2.170114 1.107177 2.181144 14 H 3.867929 3.440186 2.154297 1.107246 2.187712 15 C 3.272278 3.273347 3.573428 4.637076 4.636364 16 C 2.620204 2.980977 2.769625 3.052264 2.648904 17 C 2.980499 2.621218 1.923861 2.650128 3.052238 18 H 2.908393 2.909415 3.625582 4.817864 4.817222 19 H 3.447371 3.946884 3.586655 3.471004 2.800718 20 H 3.945753 3.447045 2.365240 2.800695 3.470415 21 H 4.350776 4.351797 4.563752 5.610862 5.610144 22 O 2.943740 3.438090 3.679728 4.306026 3.866651 23 O 3.436914 2.944399 2.709017 3.867399 4.305450 6 7 8 9 10 6 C 0.000000 7 H 2.199617 0.000000 8 H 3.406625 2.535552 0.000000 9 H 3.758924 4.295153 2.481546 0.000000 10 H 1.092699 2.481337 4.295162 4.847396 0.000000 11 H 2.170234 3.751569 4.458201 4.211714 2.578488 12 H 2.154473 4.318554 4.949723 4.184816 2.516212 13 H 3.289175 4.459237 3.752786 2.578921 4.212192 14 H 3.285552 4.949348 4.318501 2.515982 4.184462 15 C 3.571013 3.506847 3.508476 4.041591 4.039104 16 C 1.920900 3.315987 3.843806 3.619771 2.424931 17 C 2.767842 3.843062 3.317202 2.427351 3.618381 18 H 3.623645 2.894361 2.896017 4.097151 4.095014 19 H 2.364156 4.106116 4.875267 4.430157 2.534292 20 H 3.584643 4.874044 4.106016 2.534978 4.428816 21 H 4.561299 4.502750 4.504347 4.919988 4.917424 22 O 2.706649 3.213642 4.028313 4.440180 2.904851 23 O 3.677371 4.026802 3.214811 2.907394 4.438066 11 12 13 14 15 11 H 0.000000 12 H 1.762084 0.000000 13 H 2.287998 2.894856 0.000000 14 H 2.895537 2.306488 1.762074 0.000000 15 C 5.580245 4.979924 5.581643 4.980006 0.000000 16 C 3.682356 2.717944 4.119504 3.289123 2.336498 17 C 4.119375 3.289561 3.684024 2.718368 2.336353 18 H 5.625237 5.364643 5.626747 5.364686 1.098208 19 H 3.786119 2.436695 4.534984 3.494922 3.207941 20 H 4.534509 3.495095 3.786292 2.436158 3.208360 21 H 6.587470 5.830567 6.588839 5.830645 1.097628 22 O 4.791478 4.028946 5.318385 4.646566 1.448846 23 O 5.317483 4.646582 4.792993 4.029042 1.448965 16 17 18 19 20 16 C 0.000000 17 C 1.487717 0.000000 18 H 2.950307 2.950270 0.000000 19 H 1.084289 2.285689 3.922576 0.000000 20 H 2.286173 1.084118 3.922655 2.722281 0.000000 21 H 3.118790 3.118487 1.864004 3.783860 3.784447 22 O 1.425815 2.342702 2.083546 2.052499 3.246322 23 O 2.342756 1.425491 2.083524 3.245708 2.052565 21 22 23 21 H 0.000000 22 O 2.068495 0.000000 23 O 2.068566 2.322951 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745865 1.0991831 1.0085847 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0760886487 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000064 -0.000001 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.429753198067E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.56D-08 NDo= 72 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 -0.003540474 0.006706592 0.006512626 2 6 -0.003535336 -0.006706411 0.006557205 3 6 -0.044720199 -0.013509653 -0.039606931 4 6 0.000531289 -0.000004404 -0.000104131 5 6 0.000524452 -0.000004879 -0.000103458 6 6 -0.044656184 0.013458103 -0.039618459 7 1 0.003804418 -0.000973404 0.001115214 8 1 0.003809414 0.000965500 0.001118755 9 1 -0.000501551 -0.000530533 -0.000209899 10 1 -0.000485471 0.000528179 -0.000201068 11 1 -0.000986658 -0.000506347 0.001414368 12 1 0.001396143 0.000193984 -0.000169254 13 1 -0.000983046 0.000509686 0.001412982 14 1 0.001395877 -0.000197365 -0.000170492 15 6 0.004485239 0.000003525 -0.001640055 16 6 0.042351533 -0.019937612 0.036756944 17 6 0.042403518 0.020013119 0.036726304 18 1 0.000079023 0.000000178 -0.000070289 19 1 -0.003020705 0.002956389 -0.002007085 20 1 -0.003040940 -0.002963015 -0.002024988 21 1 0.000380431 -0.000000183 -0.000257681 22 8 0.002155620 0.002319904 -0.002718249 23 8 0.002153606 -0.002321350 -0.002712360 ------------------------------------------------------------------- Cartesian Forces: Max 0.044720199 RMS 0.014711466 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 = 0.000008361 at pt 45 Maximum DWI gradient std dev = 0.002542205 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.54717 # 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 0.628433 -0.674363 1.469302 2 6 0 0.629735 0.677453 1.468212 3 6 0 0.939229 1.330288 0.196774 4 6 0 2.123408 0.770205 -0.578730 5 6 0 2.122149 -0.773276 -0.577148 6 6 0 0.936162 -1.329861 0.198500 7 1 0 0.262919 -1.268969 2.298414 8 1 0 0.265107 1.274027 2.296340 9 1 0 0.869715 2.421805 0.183653 10 1 0 0.865753 -2.421475 0.188079 11 1 0 3.075515 -1.147872 -0.158721 12 1 0 2.085075 -1.155129 -1.615892 13 1 0 3.077837 1.144102 -0.162061 14 1 0 2.085944 1.149993 -1.618236 15 6 0 -2.358443 0.000901 0.321196 16 6 0 -0.494602 -0.750608 -0.880468 17 6 0 -0.494552 0.749055 -0.882220 18 1 0 -2.197761 0.002017 1.407673 19 1 0 -0.353864 -1.351636 -1.774654 20 1 0 -0.352342 1.348836 -1.776802 21 1 0 -3.404053 0.000935 -0.013108 22 8 0 -1.710539 -1.160733 -0.251237 23 8 0 -1.709749 1.161100 -0.253541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351816 0.000000 3 C 2.394691 1.462373 0.000000 4 C 2.918246 2.535673 1.522295 0.000000 5 C 2.535534 2.918118 2.534411 1.543482 0.000000 6 C 1.462639 2.394864 2.660152 2.534545 1.522493 7 H 1.083782 2.147638 3.410341 3.987181 3.459958 8 H 2.147608 1.083813 2.205851 3.460223 3.987103 9 H 3.361155 2.179552 1.093807 2.209243 3.515103 10 H 2.179508 3.361220 3.752492 3.515183 2.209223 11 H 2.977059 3.458405 3.291105 2.182185 1.106486 12 H 3.445485 3.871443 3.282685 2.187256 1.107328 13 H 3.459442 2.978046 2.176482 1.106502 2.182195 14 H 3.871112 3.445287 2.154467 1.107347 2.187267 15 C 3.270406 3.271479 3.557722 4.635589 4.634876 16 C 2.605463 2.969813 2.747080 3.042679 2.634370 17 C 2.969321 2.606468 1.886210 2.635577 3.042644 18 H 2.906658 2.907682 3.615424 4.817512 4.816869 19 H 3.456423 3.949791 3.570901 3.474093 2.810545 20 H 3.948727 3.456204 2.358708 2.810611 3.473562 21 H 4.349081 4.350106 4.547013 5.609325 5.608605 22 O 2.944079 3.436904 3.664310 4.305221 3.865985 23 O 3.435725 2.944747 2.692303 3.866736 4.304646 6 7 8 9 10 6 C 0.000000 7 H 2.206038 0.000000 8 H 3.410496 2.542998 0.000000 9 H 3.752284 4.296770 2.479191 0.000000 10 H 1.093931 2.478950 4.296775 4.843283 0.000000 11 H 2.176594 3.736693 4.448742 4.210150 2.573982 12 H 2.154658 4.319144 4.951630 4.184485 2.518866 13 H 3.292001 4.449788 3.737922 2.574460 4.210612 14 H 3.282104 4.951257 4.319113 2.518635 4.184139 15 C 3.555335 3.520440 3.522081 4.037412 4.034980 16 C 1.883293 3.308750 3.842969 3.613574 2.405026 17 C 2.745321 3.842215 3.309973 2.407364 3.612232 18 H 3.613513 2.909257 2.910921 4.094266 4.092169 19 H 2.357537 4.120333 4.883669 4.423909 2.546437 20 H 3.568961 4.882503 4.120355 2.547169 4.422641 21 H 4.544586 4.516910 4.518523 4.915731 4.913226 22 O 2.689962 3.225984 4.039973 4.436374 2.901681 23 O 3.661977 4.038457 3.227182 2.904161 4.434307 11 12 13 14 15 11 H 0.000000 12 H 1.761923 0.000000 13 H 2.291978 2.895802 0.000000 14 H 2.896484 2.305123 1.761912 0.000000 15 C 5.574756 4.983329 5.576162 4.983411 0.000000 16 C 3.663942 2.712788 4.107111 3.288739 2.341510 17 C 4.106965 3.289174 3.665604 2.713196 2.341375 18 H 5.619901 5.368764 5.621420 5.368809 1.098295 19 H 3.796499 2.451987 4.539355 3.497896 3.200045 20 H 4.538937 3.498105 3.796767 2.451515 3.200463 21 H 6.582231 5.834031 6.583609 5.834110 1.097752 22 O 4.786966 4.033485 5.314957 4.649885 1.448051 23 O 5.314047 4.649904 4.788491 4.033585 1.448167 16 17 18 19 20 16 C 0.000000 17 C 1.499664 0.000000 18 H 2.950049 2.950017 0.000000 19 H 1.086559 2.286730 3.919126 0.000000 20 H 2.287208 1.086388 3.919232 2.700473 0.000000 21 H 3.127624 3.127336 1.863803 3.773082 3.773644 22 O 1.429209 2.350330 2.083592 2.048857 3.235735 23 O 2.350372 1.428889 2.083569 3.235128 2.048932 21 22 23 21 H 0.000000 22 O 2.067405 0.000000 23 O 2.067475 2.321834 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791079 1.1028309 1.0113539 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3170371688 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000096 -0.000001 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.524303811503E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.06D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 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 -0.003254451 0.005160409 0.005252013 2 6 -0.003245616 -0.005165123 0.005294246 3 6 -0.046324144 -0.014176771 -0.039365414 4 6 -0.000300922 -0.000086706 -0.000235720 5 6 -0.000306870 0.000077827 -0.000234753 6 6 -0.046214874 0.014110487 -0.039345521 7 1 0.004022355 -0.001017837 0.001053731 8 1 0.004028259 0.001009330 0.001057311 9 1 -0.000702395 -0.000618863 -0.000380514 10 1 -0.000685746 0.000615893 -0.000371665 11 1 -0.001205098 -0.000563057 0.001661438 12 1 0.001548937 0.000171982 -0.000151449 13 1 -0.001201869 0.000567503 0.001660806 14 1 0.001549439 -0.000175974 -0.000153140 15 6 0.005056588 0.000004900 -0.001753945 16 6 0.042851123 -0.018496637 0.037479415 17 6 0.042939895 0.018590277 0.037478206 18 1 0.000099498 0.000000013 -0.000075722 19 1 -0.002604064 0.003045429 -0.001535358 20 1 -0.002624075 -0.003052591 -0.001550810 21 1 0.000430860 -0.000000041 -0.000282469 22 8 0.003073250 0.002474226 -0.002754080 23 8 0.003069920 -0.002474679 -0.002746606 ------------------------------------------------------------------- Cartesian Forces: Max 0.046324144 RMS 0.014867453 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 = 0.000006537 at pt 45 Maximum DWI gradient std dev = 0.002016559 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.80503 # 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 0.627477 -0.672941 1.470731 2 6 0 0.628782 0.676029 1.469654 3 6 0 0.924749 1.325837 0.184693 4 6 0 2.123175 0.770166 -0.578817 5 6 0 2.121914 -0.773239 -0.577235 6 6 0 0.921724 -1.325433 0.186431 7 1 0 0.278025 -1.272825 2.302240 8 1 0 0.280237 1.277851 2.300179 9 1 0 0.866753 2.419451 0.181943 10 1 0 0.862854 -2.419134 0.186402 11 1 0 3.070716 -1.150026 -0.152160 12 1 0 2.091019 -1.154563 -1.616414 13 1 0 3.073048 1.146275 -0.155501 14 1 0 2.091892 1.149411 -1.618765 15 6 0 -2.356796 0.000903 0.320640 16 6 0 -0.481363 -0.756077 -0.868813 17 6 0 -0.481280 0.754555 -0.870560 18 1 0 -2.197352 0.002017 1.407387 19 1 0 -0.362581 -1.340547 -1.779769 20 1 0 -0.361131 1.337721 -1.781971 21 1 0 -3.402373 0.000936 -0.014192 22 8 0 -1.709716 -1.160144 -0.251875 23 8 0 -1.708927 1.160511 -0.254177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348971 0.000000 3 C 2.395282 1.470024 0.000000 4 C 2.918958 2.537381 1.525759 0.000000 5 C 2.537236 2.918831 2.533744 1.543406 0.000000 6 C 1.470291 2.395480 2.651272 2.533895 1.525962 7 H 1.083229 2.148083 3.413986 3.984831 3.455559 8 H 2.148057 1.083257 2.212008 3.455832 3.984753 9 H 3.358737 2.180447 1.095154 2.208504 3.513552 10 H 2.180388 3.358803 3.745482 3.513631 2.208471 11 H 2.971667 3.453664 3.293712 2.183347 1.105839 12 H 3.450272 3.874664 3.279719 2.186830 1.107365 13 H 3.454706 2.972658 2.182467 1.105854 2.183357 14 H 3.874335 3.450089 2.155414 1.107384 2.186841 15 C 3.268433 3.269511 3.541534 4.633672 4.632960 16 C 2.590348 2.958340 2.724223 3.032677 2.619612 17 C 2.957825 2.591333 1.848469 2.620790 3.032625 18 H 2.905037 2.906063 3.604857 4.816846 4.816203 19 H 3.462898 3.950712 3.553298 3.475108 2.817914 20 H 3.949706 3.462777 2.349765 2.818061 3.474630 21 H 4.347275 4.348305 4.529780 5.607334 5.606613 22 O 2.944012 3.435660 3.648438 4.303956 3.864834 23 O 3.434478 2.944690 2.675105 3.865587 4.303382 6 7 8 9 10 6 C 0.000000 7 H 2.212186 0.000000 8 H 3.414165 2.550678 0.000000 9 H 3.745290 4.298274 2.476726 0.000000 10 H 1.095284 2.476453 4.298278 4.838588 0.000000 11 H 2.182562 3.719984 4.437941 4.208353 2.569030 12 H 2.155620 4.319350 4.953309 4.184076 2.521443 13 H 3.294610 4.438996 3.721218 2.569548 4.208800 14 H 3.279159 4.952941 4.319342 2.521213 4.183740 15 C 3.539190 3.534318 3.535974 4.032354 4.029980 16 C 1.845632 3.301405 3.841797 3.606312 2.384566 17 C 2.722498 3.841025 3.302625 2.386805 3.605019 18 H 3.602984 2.924633 2.926308 4.090775 4.088721 19 H 2.348533 4.132525 4.890317 4.415559 2.555556 20 H 3.551438 4.889197 4.132660 2.556325 4.414362 21 H 4.527396 4.531408 4.533039 4.910512 4.908069 22 O 2.672809 3.238412 4.051754 4.431692 2.897457 23 O 3.646146 4.050232 3.239641 2.899872 4.429676 11 12 13 14 15 11 H 0.000000 12 H 1.761779 0.000000 13 H 2.296304 2.896982 0.000000 14 H 2.897660 2.303976 1.761766 0.000000 15 C 5.568308 4.987016 5.569720 4.987102 0.000000 16 C 3.645004 2.708292 4.094093 3.288610 2.346287 17 C 4.093922 3.289035 3.646642 2.708678 2.346169 18 H 5.613549 5.373191 5.615074 5.373242 1.098382 19 H 3.804331 2.466054 4.541594 3.500036 3.191880 20 H 4.541226 3.500275 3.804686 2.465647 3.192293 21 H 6.576065 5.837778 6.577450 5.837859 1.097882 22 O 4.781482 4.038265 5.310714 4.653457 1.447244 23 O 5.309800 4.653477 4.783014 4.038372 1.447356 16 17 18 19 20 16 C 0.000000 17 C 1.510633 0.000000 18 H 2.949646 2.949621 0.000000 19 H 1.088832 2.286963 3.914950 0.000000 20 H 2.287423 1.088663 3.915076 2.678269 0.000000 21 H 3.136199 3.135936 1.863589 3.762603 3.763136 22 O 1.432736 2.357520 2.083640 2.044940 3.224780 23 O 2.357541 1.432427 2.083618 3.224186 2.045021 21 22 23 21 H 0.000000 22 O 2.066322 0.000000 23 O 2.066390 2.320657 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840395 1.1067375 1.0142911 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5905616918 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000129 -0.000001 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.618666686520E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.58D-08 NDo= 72 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 -0.002910287 0.003882340 0.003953584 2 6 -0.002899620 -0.003891989 0.003991057 3 6 -0.046674278 -0.014371316 -0.038202290 4 6 -0.001212640 -0.000156926 -0.000324749 5 6 -0.001215617 0.000148514 -0.000323227 6 6 -0.046514499 0.014287976 -0.038145789 7 1 0.004159255 -0.001032415 0.000955866 8 1 0.004165989 0.001023544 0.000959166 9 1 -0.000895855 -0.000680087 -0.000540144 10 1 -0.000878740 0.000676220 -0.000531245 11 1 -0.001405938 -0.000595767 0.001878999 12 1 0.001662664 0.000134798 -0.000119235 13 1 -0.001403626 0.000601417 0.001879552 14 1 0.001664221 -0.000139291 -0.000121356 15 6 0.005548798 0.000006362 -0.001827157 16 6 0.042148274 -0.016716135 0.037227576 17 6 0.042275634 0.016828240 0.037259568 18 1 0.000121672 -0.000000186 -0.000080069 19 1 -0.002115458 0.003036953 -0.001070431 20 1 -0.002134073 -0.003043899 -0.001082420 21 1 0.000476154 0.000000201 -0.000303067 22 8 0.004020476 0.002569659 -0.002721885 23 8 0.004017494 -0.002568213 -0.002712304 ------------------------------------------------------------------- Cartesian Forces: Max 0.046674278 RMS 0.014661993 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= -0.0010605309 Current lowest Hessian eigenvalue = 0.0005783580 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685224 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.06289 # 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 0.626614 -0.671853 1.471785 2 6 0 0.627922 0.674937 1.470719 3 6 0 0.909986 1.321287 0.172813 4 6 0 2.122638 0.770106 -0.578926 5 6 0 2.121377 -0.773182 -0.577343 6 6 0 0.907020 -1.320913 0.174575 7 1 0 0.293883 -1.276786 2.305746 8 1 0 0.296121 1.281778 2.303696 9 1 0 0.863019 2.416858 0.179628 10 1 0 0.859186 -2.416558 0.184121 11 1 0 3.065088 -1.152312 -0.144679 12 1 0 2.097463 -1.154149 -1.616807 13 1 0 3.067427 1.148585 -0.148014 14 1 0 2.098345 1.148979 -1.619167 15 6 0 -2.354964 0.000905 0.320052 16 6 0 -0.468194 -0.761080 -0.857098 17 6 0 -0.468064 0.759596 -0.858829 18 1 0 -2.196846 0.002016 1.407080 19 1 0 -0.369615 -1.329345 -1.783288 20 1 0 -0.368230 1.326495 -1.785530 21 1 0 -3.400492 0.000937 -0.015373 22 8 0 -1.708647 -1.159526 -0.252514 23 8 0 -1.707859 1.159894 -0.254814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346791 0.000000 3 C 2.395879 1.477122 0.000000 4 C 2.919375 2.538558 1.529522 0.000000 5 C 2.538408 2.919249 2.533180 1.543289 0.000000 6 C 1.477384 2.396102 2.642203 2.533348 1.529724 7 H 1.082656 2.148970 3.417451 3.981889 3.450443 8 H 2.148947 1.082681 2.217894 3.450721 3.981809 9 H 3.356441 2.180935 1.096598 2.207676 3.511812 10 H 2.180863 3.356510 3.738207 3.511891 2.207632 11 H 2.964786 3.447916 3.296052 2.184599 1.105228 12 H 3.454767 3.877876 3.277289 2.186455 1.107336 13 H 3.448958 2.965775 2.187991 1.105241 2.184610 14 H 3.877552 3.454599 2.157100 1.107356 2.186465 15 C 3.266328 3.267409 3.524910 4.631280 4.630568 16 C 2.574930 2.946582 2.701176 3.022304 2.604667 17 C 2.946037 2.575878 1.810747 2.605800 3.022226 18 H 2.903482 2.904511 3.593925 4.815820 4.815176 19 H 3.467026 3.949783 3.534057 3.474119 2.822882 20 H 3.948825 3.466988 2.338583 2.823099 3.473688 21 H 4.345327 4.346362 4.512090 5.604835 5.604115 22 O 2.943548 3.434289 3.632159 4.302182 3.863142 23 O 3.433104 2.944235 2.657447 3.863896 4.301611 6 7 8 9 10 6 C 0.000000 7 H 2.218057 0.000000 8 H 3.417653 2.558566 0.000000 9 H 3.738033 4.299685 2.474155 0.000000 10 H 1.096730 2.473852 4.299689 4.833419 0.000000 11 H 2.188060 3.701305 4.425665 4.206335 2.563676 12 H 2.157317 4.319070 4.954686 4.183673 2.523955 13 H 3.296944 4.426726 3.702533 2.564230 4.206767 14 H 3.276756 4.954327 4.319086 2.523729 4.183350 15 C 3.522628 3.548501 3.550173 4.026408 4.024098 16 C 1.808031 3.293978 3.840321 3.598085 2.363616 17 C 2.699500 3.839525 3.295181 2.365733 3.596844 18 H 3.592101 2.940521 2.942210 4.086670 4.084661 19 H 2.337326 4.142848 4.895366 4.405276 2.561773 20 H 3.532286 4.894283 4.143082 2.562559 4.404148 21 H 4.509770 4.546270 4.547921 4.904307 4.901931 22 O 2.655215 3.250933 4.063652 4.426142 2.892152 23 O 3.629927 4.062122 3.252193 2.894497 4.424182 11 12 13 14 15 11 H 0.000000 12 H 1.761665 0.000000 13 H 2.300900 2.898408 0.000000 14 H 2.899077 2.303129 1.761651 0.000000 15 C 5.560832 4.990960 5.562245 4.991053 0.000000 16 C 3.625561 2.704489 4.080470 3.288799 2.350788 17 C 4.080266 3.289207 3.627157 2.704845 2.350694 18 H 5.606102 5.377890 5.607629 5.377951 1.098468 19 H 3.809668 2.478887 4.541752 3.501406 3.183586 20 H 4.541427 3.501672 3.810098 2.478544 3.183988 21 H 6.568899 5.841774 6.570286 5.841863 1.098016 22 O 4.774959 4.043242 5.305580 4.657266 1.446429 23 O 5.304663 4.657284 4.776493 4.043361 1.446537 16 17 18 19 20 16 C 0.000000 17 C 1.520677 0.000000 18 H 2.949076 2.949060 0.000000 19 H 1.091087 2.286480 3.910210 0.000000 20 H 2.286908 1.090924 3.910350 2.655842 0.000000 21 H 3.144446 3.144219 1.863367 3.752518 3.753022 22 O 1.436316 2.364253 2.083691 2.040862 3.213590 23 O 2.364245 1.436024 2.083670 3.213011 2.040944 21 22 23 21 H 0.000000 22 O 2.065248 0.000000 23 O 2.065313 2.319421 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893545 1.1109094 1.0174043 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8966988926 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000163 -0.000001 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.710743618489E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.64D-08 NDo= 72 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 -0.002525143 0.002871835 0.002702532 2 6 -0.002514721 -0.002886348 0.002732816 3 6 -0.045835199 -0.014090344 -0.036233563 4 6 -0.002151220 -0.000211266 -0.000360885 5 6 -0.002148961 0.000203271 -0.000358472 6 6 -0.045622102 0.013988225 -0.036137181 7 1 0.004223301 -0.001020750 0.000833403 8 1 0.004230733 0.001011790 0.000836041 9 1 -0.001069648 -0.000708741 -0.000676425 10 1 -0.001052080 0.000703735 -0.000667377 11 1 -0.001581188 -0.000603540 0.002059114 12 1 0.001734726 0.000086038 -0.000074367 13 1 -0.001580380 0.000610469 0.002061275 14 1 0.001737563 -0.000090908 -0.000076860 15 6 0.005959241 0.000007981 -0.001862854 16 6 0.040351526 -0.014725148 0.036063947 17 6 0.040517284 0.014855125 0.036131316 18 1 0.000145273 -0.000000411 -0.000083442 19 1 -0.001607603 0.002948841 -0.000654312 20 1 -0.001623792 -0.002954757 -0.000662152 21 1 0.000515912 0.000000540 -0.000319688 22 8 0.004948739 0.002605600 -0.002632547 23 8 0.004947741 -0.002601238 -0.002620318 ------------------------------------------------------------------- Cartesian Forces: Max 0.045835199 RMS 0.014124282 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001486941 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.32076 # 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 0.625844 -0.671014 1.472487 2 6 0 0.627156 0.674092 1.471429 3 6 0 0.894980 1.316690 0.161141 4 6 0 2.121763 0.770028 -0.579042 5 6 0 2.120504 -0.773106 -0.577459 6 6 0 0.892094 -1.316353 0.162942 7 1 0 0.310622 -1.280849 2.308912 8 1 0 0.312891 1.285807 2.306870 9 1 0 0.858470 2.414087 0.176721 10 1 0 0.854707 -2.413810 0.181250 11 1 0 3.058564 -1.154692 -0.136201 12 1 0 2.104421 -1.153927 -1.617024 13 1 0 3.060901 1.150995 -0.139523 14 1 0 2.105316 1.148737 -1.619395 15 6 0 -2.352921 0.000908 0.319430 16 6 0 -0.455158 -0.765637 -0.845354 17 6 0 -0.454967 0.764199 -0.847057 18 1 0 -2.196218 0.002014 1.406746 19 1 0 -0.375002 -1.318061 -1.785428 20 1 0 -0.373675 1.315193 -1.787695 21 1 0 -3.398374 0.000940 -0.016669 22 8 0 -1.707301 -1.158876 -0.253155 23 8 0 -1.706512 1.159246 -0.255451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345107 0.000000 3 C 2.396462 1.483751 0.000000 4 C 2.919443 2.539190 1.533528 0.000000 5 C 2.539037 2.919317 2.532723 1.543135 0.000000 6 C 1.484001 2.396707 2.633046 2.532906 1.533722 7 H 1.082068 2.150202 3.420761 3.978267 3.444505 8 H 2.150183 1.082090 2.223496 3.444784 3.978183 9 H 3.354247 2.181137 1.098115 2.206812 3.509946 10 H 2.181056 3.354323 3.730772 3.510028 2.206761 11 H 2.956340 3.441027 3.298065 2.185921 1.104659 12 H 3.458970 3.881045 3.275449 2.186163 1.107240 13 H 3.442063 2.957317 2.192959 1.104669 2.185932 14 H 3.880730 3.458821 2.159498 1.107260 2.186171 15 C 3.264056 3.265139 3.507876 4.628347 4.627639 16 C 2.559279 2.934571 2.678057 3.011596 2.589568 17 C 2.933986 2.560173 1.773151 2.590637 3.011485 18 H 2.901952 2.902984 3.582655 4.814371 4.813728 19 H 3.469059 3.947165 3.513388 3.471213 2.825547 20 H 3.946244 3.469086 2.325392 2.825820 3.470821 21 H 4.343206 4.344244 4.493963 5.601756 5.601040 22 O 2.942688 3.432732 3.615513 4.299838 3.860840 23 O 3.431546 2.943382 2.639337 3.861592 4.299271 6 7 8 9 10 6 C 0.000000 7 H 2.223636 0.000000 8 H 3.420986 2.566659 0.000000 9 H 3.730617 4.301039 2.471479 0.000000 10 H 1.098246 2.471148 4.301045 4.827901 0.000000 11 H 2.192992 3.680445 4.411728 4.204107 2.557956 12 H 2.159722 4.318194 4.955686 4.183376 2.526437 13 H 3.298942 4.412793 3.681654 2.558538 4.204524 14 H 3.274951 4.955342 4.318233 2.526217 4.183072 15 C 3.505679 3.563060 3.564749 4.019556 4.017316 16 C 1.770604 3.286527 3.838599 3.588997 2.342251 17 C 2.676447 3.837771 3.287695 2.344220 3.587813 18 H 3.580896 2.957007 2.958712 4.081933 4.079974 19 H 2.324151 4.151515 4.899003 4.393223 2.565282 20 H 3.511721 4.897947 4.151830 2.566063 4.392167 21 H 4.491730 4.561574 4.563245 4.897080 4.894781 22 O 2.637193 3.263598 4.075706 4.419733 2.885732 23 O 3.613364 4.074169 3.264889 2.887998 4.417837 11 12 13 14 15 11 H 0.000000 12 H 1.761598 0.000000 13 H 2.305690 2.900091 0.000000 14 H 2.900746 2.302665 1.761581 0.000000 15 C 5.552223 4.995137 5.553630 4.995241 0.000000 16 C 3.605621 2.701423 4.066245 3.289376 2.354956 17 C 4.066000 3.289759 3.607152 2.701744 2.354896 18 H 5.597445 5.382832 5.598966 5.382909 1.098550 19 H 3.812612 2.490549 4.539898 3.502090 3.175260 20 H 4.539606 3.502376 3.813102 2.490267 3.175647 21 H 6.560626 5.845990 6.562009 5.846090 1.098151 22 O 4.767302 4.048381 5.299450 4.661302 1.445607 23 O 5.298536 4.661315 4.768830 4.048517 1.445711 16 17 18 19 20 16 C 0.000000 17 C 1.529837 0.000000 18 H 2.948311 2.948307 0.000000 19 H 1.093314 2.285332 3.905048 0.000000 20 H 2.285716 1.093161 3.905196 2.633256 0.000000 21 H 3.152282 3.152103 1.863140 3.742867 3.743340 22 O 1.439861 2.370502 2.083741 2.036719 3.202247 23 O 2.370453 1.439593 2.083722 3.201687 2.036798 21 22 23 21 H 0.000000 22 O 2.064177 0.000000 23 O 2.064239 2.318124 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950188 1.1153590 1.0207053 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2356325870 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000198 -0.000001 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.798540148106E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.87D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.66D-09 Max=5.23D-08 NDo= 72 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 -0.002101822 0.002087543 0.001549342 2 6 -0.002093811 -0.002106824 0.001570032 3 6 -0.043809459 -0.013319404 -0.033490977 4 6 -0.003071688 -0.000246886 -0.000336046 5 6 -0.003061853 0.000239153 -0.000332338 6 6 -0.043543816 0.013198002 -0.033354189 7 1 0.004216640 -0.000984525 0.000695714 8 1 0.004224568 0.000975789 0.000697265 9 1 -0.001213418 -0.000700870 -0.000780280 10 1 -0.001195378 0.000694566 -0.000770964 11 1 -0.001722959 -0.000585548 0.002193923 12 1 0.001762209 0.000029194 -0.000018540 13 1 -0.001724280 0.000593803 0.002198086 14 1 0.001766468 -0.000034296 -0.000021308 15 6 0.006281100 0.000009851 -0.001862050 16 6 0.037498442 -0.012579791 0.033986503 17 6 0.037699429 0.012725634 0.034089085 18 1 0.000170064 -0.000000652 -0.000085822 19 1 -0.001119297 0.002795435 -0.000311872 20 1 -0.001132293 -0.002799540 -0.000315236 21 1 0.000549219 0.000000973 -0.000331945 22 8 0.005809731 0.002577944 -0.002491924 23 8 0.005812205 -0.002569552 -0.002476460 ------------------------------------------------------------------- Cartesian Forces: Max 0.043809459 RMS 0.013257973 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 = 0.000005381 at pt 29 Maximum DWI gradient std dev = 0.001401338 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.57863 # 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 0.625176 -0.670362 1.472848 2 6 0 0.626490 0.673432 1.471796 3 6 0 0.879760 1.312105 0.149694 4 6 0 2.120498 0.769935 -0.579146 5 6 0 2.119244 -0.773016 -0.577561 6 6 0 0.876978 -1.311816 0.151551 7 1 0 0.328462 -1.285029 2.311730 8 1 0 0.330766 1.289951 2.309692 9 1 0 0.853035 2.411212 0.173228 10 1 0 0.849351 -2.410965 0.177799 11 1 0 3.051030 -1.157124 -0.126599 12 1 0 2.111929 -1.153945 -1.617006 13 1 0 3.053357 1.153466 -0.129899 14 1 0 2.112846 1.148733 -1.619390 15 6 0 -2.350622 0.000912 0.318768 16 6 0 -0.442329 -0.769752 -0.833623 17 6 0 -0.442060 0.768369 -0.835283 18 1 0 -2.195434 0.002010 1.406380 19 1 0 -0.378808 -1.306670 -1.786420 20 1 0 -0.377529 1.303790 -1.788694 21 1 0 -3.395967 0.000945 -0.018107 22 8 0 -1.705634 -1.158194 -0.253801 23 8 0 -1.704844 1.158567 -0.256092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343794 0.000000 3 C 2.397024 1.489967 0.000000 4 C 2.919095 2.539239 1.537722 0.000000 5 C 2.539085 2.918970 2.532381 1.542952 0.000000 6 C 1.490199 2.397290 2.623923 2.532576 1.537900 7 H 1.081470 2.151715 3.423950 3.973843 3.437595 8 H 2.151700 1.081489 2.228784 3.437869 3.973753 9 H 3.352167 2.181165 1.099683 2.205974 3.508030 10 H 2.181079 3.352252 3.723300 3.508119 2.205918 11 H 2.946173 3.432812 3.299674 2.187291 1.104142 12 H 3.462872 3.884138 3.274275 2.185987 1.107071 13 H 3.433832 2.947124 2.197240 1.104148 2.187304 14 H 3.883838 3.462743 2.162602 1.107092 2.185993 15 C 3.261577 3.262660 3.490441 4.624777 4.624076 16 C 2.543473 2.922346 2.654988 3.000579 2.574342 17 C 2.921713 2.544292 1.735810 2.575327 3.000428 18 H 2.900404 2.901437 3.571053 4.812409 4.811770 19 H 3.469251 3.943019 3.491492 3.466458 2.826021 20 H 3.942125 3.469323 2.310453 2.826331 3.466100 21 H 4.340875 4.341913 4.475392 5.597990 5.597282 22 O 2.941423 3.430938 3.598534 4.296837 3.857833 23 O 3.429753 2.942120 2.620765 3.858580 4.296278 6 7 8 9 10 6 C 0.000000 7 H 2.228892 0.000000 8 H 3.424195 2.574982 0.000000 9 H 3.723167 4.302390 2.468697 0.000000 10 H 1.099809 2.468343 4.302403 4.822180 0.000000 11 H 2.197226 3.657073 4.395853 4.201678 2.551895 12 H 2.162827 4.316585 4.956221 4.183311 2.528938 13 H 3.300523 4.396914 3.658241 2.552494 4.202081 14 H 3.273820 4.955898 4.316646 2.528726 4.183031 15 C 3.488354 3.578133 3.579839 4.011751 4.009595 16 C 1.733485 3.279158 3.836728 3.579141 2.320558 17 C 2.653463 3.835862 3.280271 2.322348 3.578021 18 H 3.569376 2.974253 2.975979 4.076528 4.074625 19 H 2.309276 4.158790 4.901436 4.379533 2.566319 20 H 3.489947 4.900396 4.159164 2.567063 4.378553 21 H 4.473274 4.577471 4.579162 4.888764 4.886554 22 O 2.618738 3.276519 4.088011 4.412460 2.878134 23 O 3.596493 4.086466 3.277837 2.880309 4.410638 11 12 13 14 15 11 H 0.000000 12 H 1.761600 0.000000 13 H 2.310593 2.902054 0.000000 14 H 2.902686 2.302679 1.761580 0.000000 15 C 5.542314 4.999528 5.543705 4.999650 0.000000 16 C 3.585177 2.699172 4.051396 3.290430 2.358710 17 C 4.051103 3.290781 3.586614 2.699453 2.358693 18 H 5.587396 5.387993 5.588900 5.388091 1.098628 19 H 3.813287 2.501160 4.536087 3.502177 3.166960 20 H 4.535822 3.502476 3.813814 2.500935 3.167331 21 H 6.551082 5.850399 6.552448 5.850517 1.098285 22 O 4.758364 4.053657 5.292174 4.665569 1.444774 23 O 5.291269 4.665571 4.759876 4.053817 1.444873 16 17 18 19 20 16 C 0.000000 17 C 1.538122 0.000000 18 H 2.947305 2.947317 0.000000 19 H 1.095508 2.283517 3.899582 0.000000 20 H 2.283842 1.095369 3.899731 2.610462 0.000000 21 H 3.159592 3.159475 1.862913 3.733636 3.734080 22 O 1.443267 2.376212 2.083789 2.032593 3.190788 23 O 2.376110 1.443031 2.083774 3.190245 2.032664 21 22 23 21 H 0.000000 22 O 2.063101 0.000000 23 O 2.063159 2.316762 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009946 1.1201107 1.0242142 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6081383699 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000234 -0.000001 0.000163 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.880033122565E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.92D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.25D-09 Max=4.52D-08 NDo= 72 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 -0.001633526 0.001479906 0.000529307 2 6 -0.001630153 -0.001503875 0.000538151 3 6 -0.040556606 -0.012034904 -0.029959969 4 6 -0.003931119 -0.000260480 -0.000240812 5 6 -0.003911446 0.000252769 -0.000235371 6 6 -0.040244656 0.011895803 -0.029786339 7 1 0.004135830 -0.000923184 0.000550616 8 1 0.004143957 0.000915023 0.000550623 9 1 -0.001317523 -0.000653314 -0.000844291 10 1 -0.001299032 0.000645705 -0.000834626 11 1 -0.001821698 -0.000540451 0.002274089 12 1 0.001741056 -0.000032313 0.000046642 13 1 -0.001825778 0.000550029 0.002280583 14 1 0.001746770 0.000027149 0.000043741 15 6 0.006500261 0.000012075 -0.001822626 16 6 0.033582596 -0.010298690 0.030949927 17 6 0.033810968 0.010456182 0.031083877 18 1 0.000195895 -0.000000900 -0.000087001 19 1 -0.000679055 0.002586186 -0.000057368 20 1 -0.000688445 -0.002587828 -0.000056321 21 1 0.000574398 0.000001493 -0.000338707 22 8 0.006550080 0.002478468 -0.002301731 23 8 0.006557226 -0.002464850 -0.002282395 ------------------------------------------------------------------- Cartesian Forces: Max 0.040556606 RMS 0.012052085 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 = 0.000005702 at pt 19 Maximum DWI gradient std dev = 0.001440224 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.83649 # 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 0.624632 -0.669851 1.472871 2 6 0 0.625945 0.672910 1.471819 3 6 0 0.864344 1.307614 0.138507 4 6 0 2.118761 0.769830 -0.579206 5 6 0 2.117517 -0.772915 -0.577619 6 6 0 0.861695 -1.307383 0.140439 7 1 0 0.347765 -1.289348 2.314204 8 1 0 0.350108 1.294235 2.312162 9 1 0 0.846594 2.408323 0.169139 10 1 0 0.842999 -2.408115 0.173756 11 1 0 3.042306 -1.159556 -0.115658 12 1 0 2.120072 -1.154267 -1.616667 13 1 0 3.044606 1.155947 -0.118920 14 1 0 2.121019 1.149030 -1.619064 15 6 0 -2.347997 0.000917 0.318054 16 6 0 -0.429807 -0.773403 -0.821965 17 6 0 -0.429443 0.772084 -0.823566 18 1 0 -2.194432 0.002006 1.405970 19 1 0 -0.381109 -1.295082 -1.786512 20 1 0 -0.379866 1.292201 -1.788774 21 1 0 -3.393189 0.000954 -0.019724 22 8 0 -1.703577 -1.157477 -0.254456 23 8 0 -1.702785 1.157854 -0.256741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342762 0.000000 3 C 2.397573 1.495796 0.000000 4 C 2.918240 2.538621 1.542039 0.000000 5 C 2.538471 2.918115 2.532168 1.542746 0.000000 6 C 1.496001 2.397856 2.614999 2.532374 1.542191 7 H 1.080867 2.153475 3.427058 3.968433 3.429485 8 H 2.153463 1.080882 2.233696 3.429744 3.968334 9 H 3.350245 2.181128 1.101278 2.205241 3.506161 10 H 2.181042 3.350343 3.715958 3.506259 2.205185 11 H 2.934005 3.422984 3.300765 2.188686 1.103691 12 H 3.466445 3.887124 3.273888 2.185972 1.106823 13 H 3.423976 2.934910 2.200639 1.103694 2.188699 14 H 3.886846 3.466338 2.166434 1.106844 2.185977 15 C 3.258842 3.259920 3.472582 4.620414 4.619725 16 C 2.527614 2.909962 2.632103 2.989263 2.559017 17 C 2.909273 2.528334 1.698900 2.559894 2.989066 18 H 2.898791 2.899824 3.559100 4.809793 4.809161 19 H 3.467853 3.937496 3.468555 3.459884 2.824397 20 H 3.936622 3.467946 2.294059 2.824723 3.459556 21 H 4.338284 4.339317 4.456343 5.593369 5.592674 22 O 2.939727 3.428851 3.581245 4.293046 3.853970 23 O 3.427671 2.940421 2.601692 3.854705 4.292498 6 7 8 9 10 6 C 0.000000 7 H 2.233764 0.000000 8 H 3.427319 2.583585 0.000000 9 H 3.715847 4.303825 2.465814 0.000000 10 H 1.101395 2.465443 4.303849 4.816442 0.000000 11 H 2.200569 3.630651 4.377594 4.199050 2.545508 12 H 2.166651 4.314054 4.956170 4.183646 2.531534 13 H 3.301570 4.378643 3.631750 2.546110 4.199437 14 H 3.273487 4.955877 4.314134 2.531333 4.183399 15 C 3.470636 3.593958 3.595678 4.002898 4.000839 16 C 1.696860 3.272059 3.834859 3.568595 2.298647 17 C 2.630689 3.833948 3.273092 2.300220 3.567552 18 H 3.557524 2.992533 2.994282 4.070376 4.068540 19 H 2.293001 4.164992 4.902893 4.364291 2.565139 20 H 3.467157 4.901864 4.165398 2.565805 4.363401 21 H 4.454373 4.594218 4.595926 4.879227 4.877124 22 O 2.599815 3.289895 4.100736 4.404286 2.869236 23 O 3.579344 4.099184 3.291235 2.871303 4.402554 11 12 13 14 15 11 H 0.000000 12 H 1.761696 0.000000 13 H 2.315507 2.904324 0.000000 14 H 2.904922 2.303298 1.761673 0.000000 15 C 5.530838 5.004121 5.532197 5.004268 0.000000 16 C 3.564204 2.697867 4.035865 3.292086 2.361920 17 C 4.035519 3.292394 3.565514 2.698104 2.361957 18 H 5.575662 5.393351 5.577131 5.393479 1.098701 19 H 3.811810 2.510893 4.530334 3.501767 3.158711 20 H 4.530088 3.502073 3.812347 2.510722 3.159063 21 H 6.539999 5.854981 6.541334 5.855123 1.098418 22 O 4.747913 4.059054 5.283516 4.670083 1.443925 23 O 5.282630 4.670068 4.749391 4.059246 1.444019 16 17 18 19 20 16 C 0.000000 17 C 1.545488 0.000000 18 H 2.945989 2.946020 0.000000 19 H 1.097666 2.280959 3.893907 0.000000 20 H 2.281214 1.097546 3.894052 2.587284 0.000000 21 H 3.166205 3.166164 1.862692 3.724765 3.725181 22 O 1.446399 2.381283 2.083830 2.028559 3.179193 23 O 2.381114 1.446205 2.083821 3.178666 2.028617 21 22 23 21 H 0.000000 22 O 2.062001 0.000000 23 O 2.062053 2.315332 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072387 1.1252091 1.0279655 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0160581121 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000273 -0.000001 0.000197 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.953103496363E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.98D-08 NDo= 72 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 -0.001105552 0.001003813 -0.000325238 2 6 -0.001109037 -0.001032414 -0.000330102 3 6 -0.036014449 -0.010211399 -0.025609679 4 6 -0.004681811 -0.000246982 -0.000061324 5 6 -0.004650381 0.000239020 -0.000053757 6 6 -0.035670563 0.010059518 -0.025408734 7 1 0.003971056 -0.000833396 0.000405228 8 1 0.003978945 0.000826186 0.000403254 9 1 -0.001371719 -0.000563697 -0.000861299 10 1 -0.001352935 0.000555008 -0.000851317 11 1 -0.001864417 -0.000465880 0.002286692 12 1 0.001665069 -0.000094758 0.000119575 13 1 -0.001871822 0.000476676 0.002295713 14 1 0.001672106 0.000089736 0.000116736 15 6 0.006590705 0.000014717 -0.001737858 16 6 0.028583000 -0.007890061 0.026884124 17 6 0.028823863 0.008051612 0.027040006 18 1 0.000222704 -0.000001127 -0.000086536 19 1 -0.000308424 0.002324577 0.000101559 20 1 -0.000314225 -0.002323332 0.000106476 21 1 0.000588574 0.000002083 -0.000337754 22 8 0.007103375 0.002293104 -0.002059821 23 8 0.007115938 -0.002273005 -0.002035946 ------------------------------------------------------------------- Cartesian Forces: Max 0.036014449 RMS 0.010490931 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 = 0.000006140 at pt 19 Maximum DWI gradient std dev = 0.001655790 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09435 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624263 -0.669453 1.472539 2 6 0 0.625573 0.672498 1.471481 3 6 0 0.848748 1.303342 0.127652 4 6 0 2.116409 0.769722 -0.579167 5 6 0 2.115184 -0.772810 -0.577576 6 6 0 0.846264 -1.303184 0.129682 7 1 0 0.369138 -1.293839 2.316356 8 1 0 0.371522 1.298689 2.314298 9 1 0 0.838925 2.405553 0.164412 10 1 0 0.835435 -2.405396 0.169086 11 1 0 3.032095 -1.161903 -0.103004 12 1 0 2.128996 -1.154992 -1.615865 13 1 0 3.034345 1.158357 -0.106208 14 1 0 2.129986 1.149728 -1.618279 15 6 0 -2.344921 0.000925 0.317273 16 6 0 -0.417752 -0.776524 -0.810489 17 6 0 -0.417276 0.775280 -0.812015 18 1 0 -2.193106 0.001999 1.405500 19 1 0 -0.381967 -1.283133 -1.785987 20 1 0 -0.380747 1.280268 -1.788216 21 1 0 -3.389902 0.000967 -0.021581 22 8 0 -1.701023 -1.156722 -0.255126 23 8 0 -1.700225 1.157108 -0.257402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.398132 1.501216 0.000000 4 C 2.916714 2.537165 1.546386 0.000000 5 C 2.537025 2.916589 2.532116 1.542533 0.000000 6 C 1.501387 2.398426 2.606528 2.532326 1.546502 7 H 1.080266 2.155470 3.430132 3.961729 3.419794 8 H 2.155463 1.080276 2.238121 3.420026 3.961615 9 H 3.348573 2.181154 1.102867 2.204727 3.504479 10 H 2.181073 3.348687 3.708994 3.504590 2.204676 11 H 2.919331 3.411067 3.301158 2.190065 1.103331 12 H 3.469611 3.889949 3.274491 2.186189 1.106480 13 H 3.412012 2.920162 2.202849 1.103328 2.190080 14 H 3.889701 3.469528 2.171046 1.106500 2.186192 15 C 3.255780 3.256845 3.454239 4.614989 4.614321 16 C 2.511867 2.897513 2.609593 2.977643 2.543625 17 C 2.896764 2.512459 1.662721 2.544368 2.977397 18 H 2.897053 2.898082 3.546727 4.806270 4.805651 19 H 3.465125 3.930741 3.444782 3.451450 2.820718 20 H 3.929883 3.465212 2.276563 2.821036 3.451152 21 H 4.335364 4.336385 4.436734 5.587607 5.586934 22 O 2.937552 3.426407 3.563673 4.288237 3.848999 23 O 3.425239 2.938234 2.582037 3.849714 4.287707 6 7 8 9 10 6 C 0.000000 7 H 2.238142 0.000000 8 H 3.430403 2.592530 0.000000 9 H 3.708907 4.305469 2.462849 0.000000 10 H 1.102969 2.462471 4.305508 4.810953 0.000000 11 H 2.202717 3.600285 4.356204 4.196219 2.538823 12 H 2.171243 4.310306 4.955345 4.184632 2.534336 13 H 3.301898 4.357225 3.601273 2.539410 4.196585 14 H 3.274155 4.955094 4.310399 2.534151 4.184428 15 C 3.452470 3.610936 3.612667 3.992803 3.990865 16 C 1.661033 3.265574 3.833243 3.557426 2.276679 17 C 2.608321 3.832284 3.266495 2.277991 3.556478 18 H 3.545276 3.012299 3.014073 4.063323 4.061568 19 H 2.275685 4.170551 4.903660 4.347532 2.562001 20 H 3.443561 4.902639 4.170955 2.562542 4.346751 21 H 4.434951 4.612250 4.613970 4.868224 4.866252 22 O 2.580348 3.304071 4.114173 4.395128 2.858804 23 O 3.561948 4.112618 3.305422 2.860739 4.393506 11 12 13 14 15 11 H 0.000000 12 H 1.761927 0.000000 13 H 2.320263 2.906940 0.000000 14 H 2.907490 2.304721 1.761902 0.000000 15 C 5.517346 5.008902 5.518649 5.009082 0.000000 16 C 3.542668 2.697738 4.019546 3.294531 2.364372 17 C 4.019146 3.294787 3.543811 2.697928 2.364473 18 H 5.561743 5.398874 5.563153 5.399041 1.098766 19 H 3.808274 2.519979 4.522578 3.500977 3.150507 20 H 4.522348 3.501286 3.808787 2.519860 3.150839 21 H 6.526940 5.859711 6.528220 5.859885 1.098548 22 O 4.735565 4.064561 5.273089 4.674882 1.443049 23 O 5.272239 4.674843 4.736983 4.064794 1.443136 16 17 18 19 20 16 C 0.000000 17 C 1.551804 0.000000 18 H 2.944247 2.944301 0.000000 19 H 1.099786 2.277483 3.888108 0.000000 20 H 2.277655 1.099689 3.888244 2.563402 0.000000 21 H 3.171836 3.171885 1.862493 3.716143 3.716534 22 O 1.449056 2.385531 2.083857 2.024704 3.167399 23 O 2.385282 1.448912 2.083855 3.166883 2.024743 21 22 23 21 H 0.000000 22 O 2.060849 0.000000 23 O 2.060893 2.313830 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136912 1.1307341 1.0320184 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4628681672 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000319 0.000000 0.000235 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.101554583036 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.67D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.35D-08 NDo= 72 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 -0.000495030 0.000622082 -0.000974622 2 6 -0.000507457 -0.000655199 -0.000994194 3 6 -0.030135822 -0.007839726 -0.020431247 4 6 -0.005260489 -0.000198327 0.000223879 5 6 -0.005216232 0.000189925 0.000233720 6 6 -0.029785734 0.007684863 -0.020220691 7 1 0.003703501 -0.000708041 0.000266496 8 1 0.003710518 0.000702138 0.000262207 9 1 -0.001363472 -0.000431305 -0.000822963 10 1 -0.001344821 0.000422105 -0.000812910 11 1 -0.001832007 -0.000358194 0.002211924 12 1 0.001524394 -0.000153190 0.000198315 13 1 -0.001843097 0.000369908 0.002223380 14 1 0.001532373 0.000148564 0.000195805 15 6 0.006506247 0.000017738 -0.001593917 16 6 0.022512169 -0.005383139 0.021720837 17 6 0.022740975 0.005536374 0.021881342 18 1 0.000250380 -0.000001289 -0.000083533 19 1 -0.000025032 0.002006696 0.000161977 20 1 -0.000027799 -0.002002545 0.000169612 21 1 0.000586785 0.000002703 -0.000324987 22 8 0.007375856 0.001998893 -0.001759734 23 8 0.007393793 -0.001971033 -0.001730696 ------------------------------------------------------------------- Cartesian Forces: Max 0.030135822 RMS 0.008569275 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 = 0.000006561 at pt 19 Maximum DWI gradient std dev = 0.002175619 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 3.35216 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624198 -0.669154 1.471804 2 6 0 0.625497 0.672178 1.470731 3 6 0 0.832990 1.299523 0.117284 4 6 0 2.113178 0.769626 -0.578907 5 6 0 2.111983 -0.772719 -0.577309 6 6 0 0.830706 -1.299454 0.119437 7 1 0 0.393646 -1.298516 2.318250 8 1 0 0.396073 1.303332 2.316154 9 1 0 0.829611 2.403129 0.158968 10 1 0 0.826249 -2.403036 0.163712 11 1 0 3.019902 -1.163983 -0.087985 12 1 0 2.138949 -1.156293 -1.614333 13 1 0 3.022064 1.160521 -0.091101 14 1 0 2.139997 1.151000 -1.616765 15 6 0 -2.341175 0.000936 0.316400 16 6 0 -0.406462 -0.778968 -0.799444 17 6 0 -0.405861 0.777808 -0.800879 18 1 0 -2.191240 0.001990 1.404945 19 1 0 -0.381411 -1.270580 -1.785232 20 1 0 -0.380203 1.267753 -1.787406 21 1 0 -3.385864 0.000988 -0.023762 22 8 0 -1.697778 -1.155935 -0.255820 23 8 0 -1.696971 1.156335 -0.258082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 C 2.398751 1.506132 0.000000 4 C 2.914201 2.534503 1.550599 0.000000 5 C 2.534382 2.914075 2.532286 1.542347 0.000000 6 C 1.506260 2.399049 2.598978 2.532491 1.550669 7 H 1.079685 2.157702 3.433231 3.953166 3.407845 8 H 2.157700 1.079691 2.241861 3.408030 3.953032 9 H 3.347336 2.181416 1.104398 2.204617 3.503226 10 H 2.181347 3.347468 3.702856 3.503349 2.204576 11 H 2.901240 3.396212 3.300542 2.191345 1.103105 12 H 3.472178 3.892488 3.276440 2.186764 1.106018 13 H 3.397079 2.901953 2.203359 1.103099 2.191362 14 H 3.892282 3.472119 2.176523 1.106035 2.186767 15 C 3.252294 3.253335 3.435301 4.608006 4.607372 16 C 2.496575 2.885214 2.587809 2.965698 2.528230 17 C 2.884408 2.497012 1.627870 2.528813 2.965410 18 H 2.895098 2.896116 3.533784 4.801349 4.800753 19 H 3.461394 3.922941 3.420492 3.441023 2.814953 20 H 3.922102 3.461445 2.258470 2.815235 3.440763 21 H 4.332021 4.333015 4.416425 5.580184 5.579548 22 O 2.934828 3.423534 3.545880 4.282004 3.842459 23 O 3.422389 2.935483 2.561660 3.843138 4.281506 6 7 8 9 10 6 C 0.000000 7 H 2.241830 0.000000 8 H 3.433506 2.601850 0.000000 9 H 3.702794 4.307521 2.459870 0.000000 10 H 1.104479 2.459501 4.307578 4.806169 0.000000 11 H 2.203169 3.564448 4.330359 4.193167 2.531939 12 H 2.176684 4.304825 4.953393 4.186699 2.537517 13 H 3.301190 4.331330 3.565263 2.532481 4.193504 14 H 3.276181 4.953202 4.304919 2.537354 4.186550 15 C 3.433749 3.629768 3.631498 3.981105 3.979318 16 C 1.626601 3.260386 3.832361 3.545726 2.254960 17 C 2.586715 3.831356 3.261161 2.255962 3.544898 18 H 3.532484 3.034315 3.036113 4.055055 4.053400 19 H 2.257837 4.176130 4.904169 4.329276 2.557203 20 H 3.419488 4.903161 4.176491 2.557557 4.328635 21 H 4.414874 4.632323 4.634043 4.855296 4.853491 22 O 2.560205 3.319671 4.128833 4.384824 2.846398 23 O 3.544372 4.127282 3.321014 2.848165 4.383341 11 12 13 14 15 11 H 0.000000 12 H 1.762349 0.000000 13 H 2.324507 2.909941 0.000000 14 H 2.910420 2.307295 1.762323 0.000000 15 C 5.501064 5.013823 5.502274 5.014047 0.000000 16 C 3.520565 2.699173 4.002269 3.298066 2.365687 17 C 4.001827 3.298260 3.521494 2.699321 2.365857 18 H 5.544757 5.404461 5.546069 5.404680 1.098823 19 H 3.802755 2.528732 4.512646 3.499990 3.142337 20 H 4.512436 3.500298 3.803205 2.528667 3.142648 21 H 6.511153 5.864536 6.512341 5.864752 1.098675 22 O 4.720672 4.070140 5.260229 4.680025 1.442133 23 O 5.259439 4.679953 4.721990 4.070426 1.442212 16 17 18 19 20 16 C 0.000000 17 C 1.556777 0.000000 18 H 2.941881 2.941960 0.000000 19 H 1.101856 2.272761 3.882286 0.000000 20 H 2.272845 1.101790 3.882412 2.538334 0.000000 21 H 3.175980 3.176126 1.862346 3.707613 3.707982 22 O 1.450907 2.388619 2.083851 2.021155 3.155317 23 O 2.388281 1.450820 2.083861 3.154806 2.021169 21 22 23 21 H 0.000000 22 O 2.059601 0.000000 23 O 2.059634 2.312272 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202340 1.1368265 1.0364746 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9540912884 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106521543463 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.71D-08 NDo= 72 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 0.000228458 0.000306170 -0.001358758 2 6 0.000205487 -0.000343412 -0.001392253 3 6 -0.022975652 -0.004975081 -0.014516485 4 6 -0.005566024 -0.000102801 0.000645897 5 6 -0.005509758 0.000094144 0.000657489 6 6 -0.022658906 0.004833382 -0.014323667 7 1 0.003299889 -0.000534690 0.000141094 8 1 0.003305097 0.000530331 0.000134482 9 1 -0.001275506 -0.000260265 -0.000718335 10 1 -0.001257898 0.000251581 -0.000708829 11 1 -0.001695129 -0.000213443 0.002017375 12 1 0.001303235 -0.000199166 0.000279564 13 1 -0.001709714 0.000225384 0.002030581 14 1 0.001311347 0.000195258 0.000277735 15 6 0.006164170 0.000020802 -0.001365091 16 6 0.015522770 -0.002885147 0.015456703 17 6 0.015704218 0.003011847 0.015595089 18 1 0.000278244 -0.000001294 -0.000076337 19 1 0.000154236 0.001619131 0.000126787 20 1 0.000153298 -0.001612773 0.000135189 21 1 0.000560147 0.000003256 -0.000292654 22 8 0.007218013 0.001559922 -0.001390064 23 8 0.007239975 -0.001523137 -0.001355513 ------------------------------------------------------------------- Cartesian Forces: Max 0.022975652 RMS 0.006326738 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 = 0.000006692 at pt 19 Maximum DWI gradient std dev = 0.003331146 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.60985 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624783 -0.668963 1.470575 2 6 0 0.626058 0.671954 1.469469 3 6 0 0.817156 1.296659 0.107784 4 6 0 2.108528 0.769592 -0.578106 5 6 0 2.107384 -0.772692 -0.576499 6 6 0 0.815108 -1.296696 0.110081 7 1 0 0.423219 -1.303265 2.320076 8 1 0 0.425684 1.308051 2.317909 9 1 0 0.817857 2.401514 0.152732 10 1 0 0.814658 -2.401500 0.157563 11 1 0 3.004937 -1.165333 -0.069475 12 1 0 2.150274 -1.158496 -1.611494 13 1 0 3.006951 1.161988 -0.072455 14 1 0 2.151396 1.153169 -1.613944 15 6 0 -2.336334 0.000955 0.315415 16 6 0 -0.396585 -0.780446 -0.789507 17 6 0 -0.395864 0.779374 -0.790845 18 1 0 -2.188329 0.001978 1.404270 19 1 0 -0.379460 -1.257190 -1.784933 20 1 0 -0.378258 1.254430 -1.787033 21 1 0 -3.380626 0.001022 -0.026353 22 8 0 -1.693502 -1.155164 -0.256540 23 8 0 -1.692681 1.155590 -0.258778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340917 0.000000 3 C 2.399557 1.510285 0.000000 4 C 2.909988 2.529786 1.554313 0.000000 5 C 2.529699 2.909865 2.532814 1.542285 0.000000 6 C 1.510370 2.399846 2.593358 2.532999 1.554333 7 H 1.079175 2.160131 3.436427 3.941632 3.392353 8 H 2.160138 1.079175 2.244556 3.392464 3.941472 9 H 3.346911 2.182192 1.105769 2.205250 3.502891 10 H 2.182141 3.347057 3.698496 3.503018 2.205222 11 H 2.878068 3.376838 3.298366 2.192302 1.103105 12 H 3.473603 3.894370 3.280382 2.187957 1.105396 13 H 3.377580 2.878596 2.201324 1.103096 2.192320 14 H 3.894223 3.473566 2.182919 1.105409 2.187961 15 C 3.248292 3.249285 3.415620 4.598477 4.597899 16 C 2.482658 2.873715 2.567618 2.953455 2.513025 17 C 2.872876 2.482918 1.595787 2.513431 2.953152 18 H 2.892776 2.893768 3.519945 4.793957 4.793403 19 H 3.457288 3.914562 3.396530 3.428463 2.807035 20 H 3.913762 3.457273 2.240787 2.807255 3.428270 21 H 4.328160 4.329105 4.395229 5.570093 5.569519 22 O 2.931512 3.420208 3.528112 4.273585 3.833457 23 O 3.419107 2.932114 2.540383 3.834078 4.273139 6 7 8 9 10 6 C 0.000000 7 H 2.244482 0.000000 8 H 3.436694 2.611318 0.000000 9 H 3.698458 4.310279 2.457123 0.000000 10 H 1.105824 2.456788 4.310356 4.803018 0.000000 11 H 2.201102 3.520546 4.297648 4.189880 2.525268 12 H 2.183023 4.296617 4.949573 4.190644 2.541357 13 H 3.298882 4.298528 3.521096 2.525721 4.190168 14 H 3.280209 4.949462 4.296690 2.541227 4.190558 15 C 3.414330 3.651684 3.653386 3.967124 3.965534 16 C 1.594983 3.258055 3.833273 3.533773 2.234249 17 C 2.566746 3.832246 3.258649 2.234904 3.533101 18 H 3.518823 3.059828 3.061637 4.044907 4.043380 19 H 2.240453 4.183003 4.905306 4.309783 2.551206 20 H 3.395793 4.904336 4.183270 2.551310 4.309330 21 H 4.393958 4.655763 4.657454 4.839596 4.838011 22 O 2.539206 3.337872 4.145619 4.373144 2.831202 23 O 3.526864 4.144091 3.339166 2.832749 4.371840 11 12 13 14 15 11 H 0.000000 12 H 1.763043 0.000000 13 H 2.327324 2.913277 0.000000 14 H 2.913652 2.311666 1.763020 0.000000 15 C 5.480652 5.018661 5.481710 5.018939 0.000000 16 C 3.498133 2.702790 3.983876 3.303145 2.365178 17 C 3.983429 3.303274 3.498804 2.702915 2.365411 18 H 5.523093 5.409714 5.524244 5.409997 1.098869 19 H 3.795441 2.537592 4.500309 3.499186 3.134286 20 H 4.500141 3.499500 3.795783 2.537590 3.134573 21 H 6.491353 5.869242 6.492388 5.869510 1.098795 22 O 4.702173 4.075601 5.243791 4.685530 1.441171 23 O 5.243104 4.685417 4.703329 4.075955 1.441239 16 17 18 19 20 16 C 0.000000 17 C 1.559820 0.000000 18 H 2.938570 2.938674 0.000000 19 H 1.103835 2.266291 3.876664 0.000000 20 H 2.266299 1.103802 3.876778 2.511622 0.000000 21 H 3.177671 3.177905 1.862325 3.699013 3.699356 22 O 1.451366 2.389934 2.083775 2.018193 3.142995 23 O 2.389513 1.451333 2.083799 3.142485 2.018177 21 22 23 21 H 0.000000 22 O 2.058188 0.000000 23 O 2.058205 2.310755 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265299 1.1437234 1.0414960 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4948094135 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000463 0.000001 0.000355 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.110051440843 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.03D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.86D-08 Max=2.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-09 Max=3.10D-08 NDo= 72 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 0.001085309 0.000040546 -0.001377817 2 6 0.001051597 -0.000080489 -0.001420632 3 6 -0.014941197 -0.001880533 -0.008269703 4 6 -0.005407184 0.000049872 0.001232546 5 6 -0.005343969 -0.000057582 0.001243899 6 6 -0.014707291 0.001773724 -0.008128423 7 1 0.002704889 -0.000296364 0.000032578 8 1 0.002706936 0.000293424 0.000024412 9 1 -0.001083478 -0.000069849 -0.000534538 10 1 -0.001068590 0.000063153 -0.000526764 11 1 -0.001410469 -0.000035020 0.001650824 12 1 0.000978714 -0.000214740 0.000354845 13 1 -0.001427080 0.000045751 0.001663825 14 1 0.000985470 0.000211942 0.000354164 15 6 0.005416222 0.000022875 -0.001007090 16 6 0.008192453 -0.000709665 0.008359183 17 6 0.008287528 0.000787813 0.008442536 18 1 0.000303062 -0.000000990 -0.000061812 19 1 0.000210740 0.001138673 0.000012995 20 1 0.000209694 -0.001132180 0.000019261 21 1 0.000492143 0.000003512 -0.000225409 22 8 0.006371029 0.000931419 -0.000939207 23 8 0.006393473 -0.000885291 -0.000899675 ------------------------------------------------------------------- Cartesian Forces: Max 0.014941197 RMS 0.003944461 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 = 0.000005909 at pt 28 Maximum DWI gradient std dev = 0.006058941 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25722 NET REACTION COORDINATE UP TO THIS POINT = 3.86707 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627056 -0.668927 1.468777 2 6 0 0.628278 0.671861 1.467612 3 6 0 0.801732 1.295912 0.100170 4 6 0 2.101464 0.769765 -0.575822 5 6 0 2.100407 -0.772875 -0.574201 6 6 0 0.799937 -1.296064 0.102619 7 1 0 0.460591 -1.307308 2.322410 8 1 0 0.463049 1.312060 2.320118 9 1 0 0.802428 2.401719 0.146051 10 1 0 0.799436 -2.401794 0.150985 11 1 0 2.986587 -1.164738 -0.046217 12 1 0 2.162820 -1.162043 -1.606075 13 1 0 2.988362 1.161552 -0.048999 14 1 0 2.164026 1.156684 -1.608539 15 6 0 -2.329684 0.000986 0.314399 16 6 0 -0.389657 -0.780544 -0.782824 17 6 0 -0.388868 0.779540 -0.784094 18 1 0 -2.183105 0.001968 1.403480 19 1 0 -0.376442 -1.243656 -1.786582 20 1 0 -0.375275 1.240971 -1.788618 21 1 0 -3.373527 0.001078 -0.029058 22 8 0 -1.687769 -1.154641 -0.257239 23 8 0 -1.686926 1.155120 -0.259434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340789 0.000000 3 C 2.400872 1.513083 0.000000 4 C 2.902429 2.521008 1.556630 0.000000 5 C 2.520978 2.902314 2.534011 1.542641 0.000000 6 C 1.513135 2.401125 2.591978 2.534148 1.556610 7 H 1.078856 2.162385 3.439691 3.925104 3.371197 8 H 2.162403 1.078852 2.245692 3.371194 3.924917 9 H 3.348018 2.183863 1.106759 2.207231 3.504506 10 H 2.183832 3.348158 3.698056 3.504613 2.207215 11 H 2.847529 3.350581 3.293906 2.192311 1.103467 12 H 3.472239 3.894300 3.287153 2.190221 1.104586 13 H 3.351128 2.847789 2.195826 1.103461 2.192329 14 H 3.894227 3.472215 2.189729 1.104593 2.190229 15 C 3.244023 3.244921 3.395364 4.584604 4.584123 16 C 2.473028 2.865332 2.551618 2.941427 2.498800 17 C 2.864539 2.473127 1.570380 2.499045 2.941180 18 H 2.889873 2.890803 3.504591 4.781702 4.781222 19 H 3.454661 3.907485 3.375994 3.414648 2.797550 20 H 3.906789 3.454568 2.226182 2.797704 3.414585 21 H 4.324013 4.324860 4.373338 5.555660 5.555190 22 O 2.928048 3.416912 3.511491 4.261821 3.820535 23 O 3.415901 2.928548 2.518444 3.821060 4.261471 6 7 8 9 10 6 C 0.000000 7 H 2.245608 0.000000 8 H 3.439928 2.619369 0.000000 9 H 3.698039 4.313962 2.455423 0.000000 10 H 1.106787 2.455159 4.314047 4.803517 0.000000 11 H 2.195640 3.465743 4.254681 4.186542 2.520481 12 H 2.189759 4.283885 4.942205 4.197739 2.546184 13 H 3.294247 4.255405 3.465916 2.520787 4.186744 14 H 3.287062 4.942196 4.283901 2.546104 4.197713 15 C 3.394366 3.678230 3.679834 3.949935 3.948602 16 C 1.570001 3.262342 3.838534 3.522878 2.216843 17 C 2.551010 3.837561 3.262739 2.217165 3.522404 18 H 3.503665 3.089945 3.091714 4.031543 4.030182 19 H 2.226139 4.193863 4.909318 4.291103 2.545219 20 H 3.375567 4.908457 4.193990 2.545047 4.290891 21 H 4.372382 4.684201 4.685789 4.819994 4.818696 22 O 2.517574 3.360557 4.165741 4.360208 2.812157 23 O 3.510538 4.164289 3.361713 2.813416 4.359138 11 12 13 14 15 11 H 0.000000 12 H 1.764017 0.000000 13 H 2.326292 2.916350 0.000000 14 H 2.916584 2.318729 1.764006 0.000000 15 C 5.454512 5.022295 5.455326 5.022625 0.000000 16 C 3.476955 2.708952 3.965002 3.309978 2.361862 17 C 3.964641 3.310062 3.477352 2.709098 2.362118 18 H 5.494410 5.412892 5.495306 5.413240 1.098901 19 H 3.787488 2.546977 4.486214 3.499615 3.127045 20 H 4.486147 3.499961 3.787695 2.547073 3.127293 21 H 6.466102 5.872901 6.466894 5.873217 1.098895 22 O 4.679128 4.080005 5.222481 4.690901 1.440243 23 O 5.221966 4.690760 4.680026 4.080431 1.440294 16 17 18 19 20 16 C 0.000000 17 C 1.560085 0.000000 18 H 2.934059 2.934175 0.000000 19 H 1.105521 2.257977 3.871964 0.000000 20 H 2.257953 1.105519 3.872063 2.484628 0.000000 21 H 3.175307 3.175574 1.862598 3.690632 3.690922 22 O 1.449580 2.388676 2.083528 2.016529 3.131568 23 O 2.388229 1.449580 2.083564 3.131082 2.016483 21 22 23 21 H 0.000000 22 O 2.056583 0.000000 23 O 2.056577 2.309762 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313896 1.1516129 1.0471747 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0635210090 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000579 0.000001 0.000476 Rot= 1.000000 0.000000 0.000037 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.112173701635 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.33D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.72D-09 Max=3.17D-08 NDo= 72 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 0.001945444 -0.000152408 -0.000915305 2 6 0.001904354 0.000114037 -0.000955644 3 6 -0.007504382 0.000563873 -0.002969158 4 6 -0.004426084 0.000225997 0.001881021 5 6 -0.004369563 -0.000229736 0.001888302 6 6 -0.007383601 -0.000619812 -0.002898936 7 1 0.001868380 -0.000004449 -0.000066922 8 1 0.001865744 0.000002198 -0.000074167 9 1 -0.000770524 0.000075005 -0.000278907 10 1 -0.000760600 -0.000078539 -0.000274412 11 1 -0.000946549 0.000125426 0.001069347 12 1 0.000547574 -0.000162558 0.000393565 13 1 -0.000961119 -0.000118223 0.001078169 14 1 0.000550797 0.000161195 0.000394389 15 6 0.004066289 0.000021493 -0.000473648 16 6 0.002229756 0.000423894 0.001713007 17 6 0.002230800 -0.000405107 0.001724505 18 1 0.000312321 -0.000000287 -0.000035150 19 1 0.000136351 0.000566838 -0.000119653 20 1 0.000133260 -0.000564136 -0.000118382 21 1 0.000358160 0.000002991 -0.000098403 22 8 0.004478127 0.000154683 -0.000452344 23 8 0.004495067 -0.000102375 -0.000411275 ------------------------------------------------------------------- Cartesian Forces: Max 0.007504382 RMS 0.001984920 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 = 0.000003539 at pt 33 Maximum DWI gradient std dev = 0.012536208 at pt 49 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25525 NET REACTION COORDINATE UP TO THIS POINT = 4.12232 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632987 -0.669073 1.466926 2 6 0 0.634097 0.671915 1.465675 3 6 0 0.788223 1.298356 0.095983 4 6 0 2.091965 0.770368 -0.570269 5 6 0 2.091032 -0.773481 -0.568637 6 6 0 0.786646 -1.298605 0.098557 7 1 0 0.503366 -1.308515 2.325991 8 1 0 0.505669 1.313208 2.323530 9 1 0 0.783916 2.404548 0.141064 10 1 0 0.781149 -2.404701 0.146085 11 1 0 2.967896 -1.161173 -0.021199 12 1 0 2.173318 -1.166013 -1.596937 13 1 0 2.969379 1.158166 -0.023787 14 1 0 2.174553 1.160636 -1.599407 15 6 0 -2.321222 0.001036 0.314041 16 6 0 -0.387564 -0.779746 -0.783671 17 6 0 -0.386818 0.778744 -0.784964 18 1 0 -2.173369 0.001971 1.402991 19 1 0 -0.374301 -1.234689 -1.792079 20 1 0 -0.373255 1.231988 -1.794144 21 1 0 -3.365187 0.001151 -0.029198 22 8 0 -1.681492 -1.154940 -0.257853 23 8 0 -1.680623 1.155520 -0.259971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340989 0.000000 3 C 2.402990 1.514015 0.000000 4 C 2.889770 2.506021 1.556408 0.000000 5 C 2.506055 2.889681 2.536048 1.543850 0.000000 6 C 1.514053 2.403172 2.596963 2.536106 1.556382 7 H 1.078740 2.163177 3.442362 3.903040 3.344520 8 H 2.163197 1.078733 2.245445 3.344411 3.902855 9 H 3.350796 2.186105 1.107118 2.210776 3.508859 10 H 2.186087 3.350897 3.703403 3.508912 2.210770 11 H 2.812201 3.319281 3.288463 2.190795 1.104031 12 H 3.465087 3.889315 3.295084 2.193225 1.103745 13 H 3.319601 2.812202 2.188935 1.104031 2.190802 14 H 3.889301 3.465052 2.194362 1.103746 2.193233 15 C 3.241226 3.241952 3.376276 4.566191 4.565850 16 C 2.473653 2.865426 2.544558 2.931971 2.487914 17 C 2.864819 2.473673 1.557815 2.488077 2.931883 18 H 2.886178 2.886974 3.487107 4.762065 4.761697 19 H 3.457696 3.907040 3.366387 3.405223 2.790589 20 H 3.906551 3.457581 2.219464 2.790748 3.405361 21 H 4.321225 4.321903 4.353071 5.537595 5.537272 22 O 2.927071 3.416123 3.499051 4.247752 3.804476 23 O 3.415276 2.927398 2.498461 3.804872 4.247552 6 7 8 9 10 6 C 0.000000 7 H 2.245397 0.000000 8 H 3.442532 2.621725 0.000000 9 H 3.703398 4.317342 2.455932 0.000000 10 H 1.107130 2.455764 4.317407 4.809252 0.000000 11 H 2.188854 3.406599 4.205101 4.184551 2.521153 12 H 2.194342 4.265960 4.929265 4.207136 2.551590 13 H 3.288619 4.205614 3.406435 2.521288 4.184642 14 H 3.295032 4.929333 4.265898 2.551554 4.207131 15 C 3.375552 3.706908 3.708255 3.930480 3.929438 16 C 1.557662 3.277705 3.851366 3.516706 2.206992 17 C 2.544210 3.850599 3.277945 2.207121 3.516435 18 H 3.486364 3.119970 3.121535 4.013772 4.012612 19 H 2.219546 4.211205 4.919793 4.280485 2.541745 20 H 3.366243 4.919160 4.211217 2.541451 4.280496 21 H 4.352403 4.714641 4.715968 4.797953 4.796973 22 O 2.497874 3.387246 4.187955 4.348255 2.790998 23 O 3.498384 4.186702 3.388099 2.791926 4.347456 11 12 13 14 15 11 H 0.000000 12 H 1.764747 0.000000 13 H 2.319341 2.917246 0.000000 14 H 2.917350 2.326651 1.764748 0.000000 15 C 5.425669 5.021427 5.426190 5.021748 0.000000 16 C 3.462075 2.714539 3.949935 3.315863 2.356613 17 C 3.949775 3.315972 3.462283 2.714734 2.356812 18 H 5.460204 5.409015 5.460800 5.409373 1.098942 19 H 3.783081 2.556004 4.475802 3.503050 3.123021 20 H 4.475919 3.503474 3.783228 2.556236 3.123182 21 H 6.438867 5.873254 6.439366 5.873558 1.098943 22 O 4.655412 4.080788 5.199600 4.693692 1.439651 23 O 5.199309 4.693597 4.655997 4.081237 1.439685 16 17 18 19 20 16 C 0.000000 17 C 1.558490 0.000000 18 H 2.929448 2.929554 0.000000 19 H 1.106362 2.251299 3.869682 0.000000 20 H 2.251296 1.106372 3.869757 2.466678 0.000000 21 H 3.169427 3.169624 1.863222 3.685166 3.685329 22 O 1.446204 2.386034 2.082975 2.017166 3.125556 23 O 2.385690 1.446205 2.083007 3.125209 2.017113 21 22 23 21 H 0.000000 22 O 2.055154 0.000000 23 O 2.055135 2.310461 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322298 1.1593917 1.0526383 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5241984276 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000620 0.000001 0.000614 Rot= 1.000000 0.000000 0.000021 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113282803637 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.94D-09 Max=3.29D-08 NDo= 72 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 0.002098817 -0.000183213 -0.000234040 2 6 0.002059188 0.000153867 -0.000258543 3 6 -0.003219705 0.000947084 -0.000601336 4 6 -0.002538370 0.000250079 0.001953643 5 6 -0.002504873 -0.000247961 0.001956667 6 6 -0.003170357 -0.000968494 -0.000574106 7 1 0.000988622 0.000159363 -0.000139972 8 1 0.000982205 -0.000160806 -0.000142845 9 1 -0.000423335 0.000070788 -0.000071412 10 1 -0.000418393 -0.000072238 -0.000070005 11 1 -0.000446967 0.000118767 0.000478532 12 1 0.000176242 -0.000044208 0.000314485 13 1 -0.000454539 -0.000115408 0.000481004 14 1 0.000175644 0.000043964 0.000315605 15 6 0.002368735 0.000015395 0.000120604 16 6 -0.000031470 0.000196042 -0.001400547 17 6 -0.000055906 -0.000207304 -0.001421328 18 1 0.000283832 0.000000255 -0.000000686 19 1 0.000018687 0.000112125 -0.000150003 20 1 0.000014902 -0.000114396 -0.000152026 21 1 0.000180214 0.000001707 0.000067802 22 8 0.001953047 -0.000267040 -0.000252320 23 8 0.001963778 0.000311631 -0.000219174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003219705 RMS 0.001033179 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 = 0.000000569 at pt 24 Maximum DWI gradient std dev = 0.022147159 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25320 NET REACTION COORDINATE UP TO THIS POINT = 4.37551 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642338 -0.669242 1.466015 2 6 0 0.643258 0.671966 1.464680 3 6 0 0.776784 1.301333 0.093968 4 6 0 2.083375 0.771171 -0.561594 5 6 0 2.082566 -0.774264 -0.559947 6 6 0 0.775392 -1.301660 0.096638 7 1 0 0.543576 -1.307595 2.329795 8 1 0 0.545479 1.312190 2.327175 9 1 0 0.765827 2.407517 0.138750 10 1 0 0.763279 -2.407738 0.143817 11 1 0 2.953523 -1.158094 0.000101 12 1 0 2.179565 -1.167686 -1.586008 13 1 0 2.954773 1.155271 -0.002415 14 1 0 2.180717 1.162308 -1.588493 15 6 0 -2.312197 0.001101 0.316172 16 6 0 -0.388646 -0.779506 -0.790898 17 6 0 -0.387983 0.778438 -0.792285 18 1 0 -2.156250 0.001990 1.404098 19 1 0 -0.374674 -1.233254 -1.799855 20 1 0 -0.373800 1.230380 -1.802055 21 1 0 -3.358395 0.001237 -0.020164 22 8 0 -1.677681 -1.155632 -0.259517 23 8 0 -1.676766 1.156349 -0.261534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341209 0.000000 3 C 2.404944 1.514194 0.000000 4 C 2.874469 2.487883 1.554996 0.000000 5 C 2.487932 2.874422 2.537868 1.545436 0.000000 6 C 1.514216 2.405036 2.602995 2.537857 1.554977 7 H 1.078594 2.162642 3.443808 3.879739 3.317159 8 H 2.162650 1.078585 2.245180 3.317048 3.879614 9 H 3.353107 2.187522 1.107145 2.214507 3.513647 10 H 2.187510 3.353157 3.709431 3.513648 2.214507 11 H 2.780190 3.291115 3.285694 2.189686 1.104330 12 H 3.453456 3.879595 3.299420 2.194959 1.103173 13 H 3.291275 2.780117 2.185007 1.104332 2.189679 14 H 3.879588 3.453416 2.195685 1.103171 2.194960 15 C 3.240490 3.240963 3.358837 4.548025 4.547826 16 C 2.483695 2.873887 2.543837 2.927126 2.481986 17 C 2.873544 2.483683 1.554203 2.482112 2.927196 18 H 2.878625 2.879198 3.465173 4.736032 4.735779 19 H 3.466746 3.914490 3.366980 3.404852 2.790354 20 H 3.914254 3.466668 2.218960 2.790578 3.405167 21 H 4.320201 4.320632 4.336241 5.522572 5.522393 22 O 2.931983 3.420486 3.490849 4.236669 3.791459 23 O 3.419861 2.932056 2.483407 3.791708 4.236613 6 7 8 9 10 6 C 0.000000 7 H 2.245165 0.000000 8 H 3.443889 2.619787 0.000000 9 H 3.709429 4.318811 2.457132 0.000000 10 H 1.107150 2.457048 4.318837 4.815259 0.000000 11 H 2.184991 3.355245 4.161281 4.185549 2.525754 12 H 2.195665 4.246121 4.912538 4.213731 2.556539 13 H 3.285730 4.161584 3.355042 2.525773 4.185578 14 H 3.299355 4.912599 4.246048 2.556527 4.213699 15 C 3.358361 3.731327 3.732211 3.911081 3.910341 16 C 1.554139 3.299491 3.869129 3.514850 2.202672 17 C 2.543705 3.868684 3.299587 2.202727 3.514742 18 H 3.464604 3.140221 3.141343 3.990765 3.989831 19 H 2.219012 4.231160 4.935417 4.279503 2.540121 20 H 3.367032 4.935087 4.231112 2.539907 4.279635 21 H 4.335826 4.739275 4.740130 4.777515 4.776846 22 O 2.483091 3.414911 4.209936 4.338823 2.772858 23 O 3.490441 4.209029 3.415271 2.773430 4.338300 11 12 13 14 15 11 H 0.000000 12 H 1.764892 0.000000 13 H 2.313367 2.916307 0.000000 14 H 2.916355 2.329996 1.764896 0.000000 15 C 5.401060 5.016003 5.401350 5.016216 0.000000 16 C 3.455300 2.716356 3.942527 3.317894 2.352658 17 C 3.942550 3.318087 3.455418 2.716528 2.352770 18 H 5.424646 5.395199 5.425024 5.395481 1.099046 19 H 3.784493 2.564014 4.474490 3.509047 3.123331 20 H 4.474780 3.509569 3.784672 2.564332 3.123363 21 H 6.417536 5.872585 6.417803 5.872776 1.098932 22 O 4.638476 4.078980 5.183243 4.693214 1.439465 23 O 5.183114 4.693257 4.638781 4.079341 1.439484 16 17 18 19 20 16 C 0.000000 17 C 1.557945 0.000000 18 H 2.924580 2.924677 0.000000 19 H 1.106380 2.249951 3.868482 0.000000 20 H 2.249956 1.106385 3.868525 2.463635 0.000000 21 H 3.165913 3.166000 1.863780 3.686985 3.686968 22 O 1.444108 2.384908 2.082482 2.019033 3.126113 23 O 2.384746 1.444117 2.082494 3.126031 2.019011 21 22 23 21 H 0.000000 22 O 2.054370 0.000000 23 O 2.054366 2.311982 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299550 1.1649268 1.0565882 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7806924555 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000578 -0.000001 0.000713 Rot= 1.000000 0.000001 -0.000042 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113822910179 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.34D-08 NDo= 72 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 0.001133776 -0.000114802 0.000074425 2 6 0.001107263 0.000098516 0.000063996 3 6 -0.001188297 0.000239873 -0.000124827 4 6 -0.000761951 0.000110281 0.001065478 5 6 -0.000748139 -0.000105658 0.001068312 6 6 -0.001168588 -0.000249042 -0.000115439 7 1 0.000396787 0.000116069 -0.000149079 8 1 0.000391179 -0.000115460 -0.000147847 9 1 -0.000163678 0.000002001 -0.000011241 10 1 -0.000161431 -0.000002743 -0.000011066 11 1 -0.000147648 0.000028354 0.000167952 12 1 0.000053635 0.000008561 0.000152997 13 1 -0.000149934 -0.000026489 0.000167766 14 1 0.000052259 -0.000008361 0.000152951 15 6 0.001092594 0.000008694 0.000532991 16 6 -0.000219616 0.000012989 -0.000956407 17 6 -0.000228407 -0.000023672 -0.000969260 18 1 0.000227399 0.000000211 0.000009869 19 1 -0.000010525 -0.000006836 -0.000071677 20 1 -0.000012100 0.000004714 -0.000073069 21 1 0.000065457 0.000001012 0.000172938 22 8 0.000214591 -0.000033988 -0.000507744 23 8 0.000225375 0.000055777 -0.000492019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188297 RMS 0.000444458 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032264625 at pt 49 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25507 NET REACTION COORDINATE UP TO THIS POINT = 4.63058 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650574 -0.669355 1.466212 2 6 0 0.651266 0.671949 1.464822 3 6 0 0.768871 1.302189 0.092901 4 6 0 2.079425 0.771687 -0.553136 5 6 0 2.078726 -0.774713 -0.551460 6 6 0 0.767636 -1.302591 0.095618 7 1 0 0.573532 -1.307296 2.332237 8 1 0 0.574899 1.311767 2.329514 9 1 0 0.753281 2.408326 0.137450 10 1 0 0.750963 -2.408616 0.142505 11 1 0 2.944945 -1.157186 0.017071 12 1 0 2.185802 -1.168015 -1.576203 13 1 0 2.946037 1.154599 0.014498 14 1 0 2.186776 1.162665 -1.578738 15 6 0 -2.300706 0.001187 0.326378 16 6 0 -0.390715 -0.779575 -0.797332 17 6 0 -0.390089 0.778398 -0.798817 18 1 0 -2.117542 0.002035 1.410400 19 1 0 -0.374732 -1.234281 -1.805709 20 1 0 -0.373935 1.231170 -1.808060 21 1 0 -3.354809 0.001379 0.015558 22 8 0 -1.680021 -1.154501 -0.266917 23 8 0 -1.679014 1.155336 -0.268870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341305 0.000000 3 C 2.405611 1.514332 0.000000 4 C 2.862862 2.474215 1.554460 0.000000 5 C 2.474211 2.862842 2.538591 1.546400 0.000000 6 C 1.514338 2.405633 2.604782 2.538562 1.554452 7 H 1.078380 2.162374 3.444154 3.862027 3.296204 8 H 2.162373 1.078373 2.245029 3.296202 3.861981 9 H 3.353845 2.187996 1.107143 2.216789 3.516126 10 H 2.187992 3.353855 3.711180 3.516113 2.216795 11 H 2.757196 3.271495 3.284748 2.189705 1.104467 12 H 3.444108 3.871447 3.300835 2.195547 1.102838 13 H 3.271611 2.757239 2.183571 1.104467 2.189699 14 H 3.871425 3.444104 2.196428 1.102837 2.195543 15 C 3.234023 3.234211 3.342069 4.533515 4.533437 16 C 2.494006 2.882705 2.543795 2.927052 2.481656 17 C 2.882590 2.493956 1.553289 2.481714 2.927181 18 H 2.848920 2.849219 3.428934 4.697059 4.696903 19 H 3.475034 3.922086 3.368416 3.408186 2.793528 20 H 3.922049 3.474985 2.219167 2.793731 3.408542 21 H 4.312467 4.312617 4.324677 5.517942 5.517892 22 O 2.944618 3.430706 3.487387 4.233858 3.788586 23 O 3.430304 2.944411 2.478827 3.788648 4.233858 6 7 8 9 10 6 C 0.000000 7 H 2.245030 0.000000 8 H 3.444169 2.619064 0.000000 9 H 3.711180 4.319172 2.457520 0.000000 10 H 1.107144 2.457501 4.319172 4.816945 0.000000 11 H 2.183572 3.317548 4.130404 4.186975 2.528906 12 H 2.196427 4.230215 4.898872 4.216508 2.559651 13 H 3.284782 4.130572 3.317574 2.528859 4.187032 14 H 3.300744 4.898876 4.230226 2.559665 4.216430 15 C 3.341828 3.741236 3.741561 3.893180 3.892768 16 C 1.553282 3.316997 3.883721 3.513581 2.200114 17 C 2.543788 3.883579 3.316947 2.200126 3.513566 18 H 3.428550 3.131455 3.131998 3.956294 3.955644 19 H 2.219170 4.245837 4.948154 4.279821 2.538069 20 H 3.368548 4.948086 4.245739 2.537976 4.279970 21 H 4.324500 4.744628 4.744904 4.762841 4.762516 22 O 2.478788 3.443465 4.231855 4.333382 2.765885 23 O 3.487169 4.231344 3.443282 2.766069 4.333101 11 12 13 14 15 11 H 0.000000 12 H 1.764918 0.000000 13 H 2.311787 2.915960 0.000000 14 H 2.916013 2.330681 1.764920 0.000000 15 C 5.380925 5.011547 5.381073 5.011586 0.000000 16 C 3.454340 2.719552 3.941321 3.320594 2.349549 17 C 3.941397 3.320854 3.454381 2.719590 2.349591 18 H 5.377168 5.367270 5.377433 5.367417 1.099388 19 H 3.787971 2.571653 4.477433 3.515421 3.127547 20 H 4.477757 3.515978 3.788113 2.571872 3.127480 21 H 6.405402 5.882139 6.405512 5.882136 1.098973 22 O 4.633677 4.081544 5.177987 4.694917 1.439744 23 O 5.177887 4.695091 4.633724 4.081683 1.439751 16 17 18 19 20 16 C 0.000000 17 C 1.557974 0.000000 18 H 2.909799 2.909892 0.000000 19 H 1.106272 2.250543 3.861246 0.000000 20 H 2.250543 1.106270 3.861272 2.465452 0.000000 21 H 3.171204 3.171203 1.864514 3.704690 3.704534 22 O 1.443683 2.383891 2.083841 2.019412 3.126084 23 O 2.383876 1.443694 2.083833 3.126226 2.019427 21 22 23 21 H 0.000000 22 O 2.054450 0.000000 23 O 2.054460 2.309837 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281739 1.1669081 1.0586793 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8808227850 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000820 0.000000 0.001004 Rot= 1.000000 0.000001 -0.000157 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.114009240055 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-09 Max=3.35D-08 NDo= 72 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 0.000104120 -0.000054202 0.000077425 2 6 0.000099804 0.000048957 0.000075588 3 6 -0.000132317 -0.000003128 0.000036451 4 6 -0.000030213 0.000021995 0.000177354 5 6 -0.000027748 -0.000019273 0.000177849 6 6 -0.000129467 0.000001123 0.000036762 7 1 0.000051564 0.000053272 -0.000092279 8 1 0.000050291 -0.000051782 -0.000089716 9 1 -0.000016064 -0.000010268 0.000003814 10 1 -0.000015496 0.000009985 0.000003632 11 1 -0.000026521 0.000005315 0.000015756 12 1 0.000009948 0.000005819 0.000041666 13 1 -0.000026713 -0.000004773 0.000015655 14 1 0.000009545 -0.000005403 0.000041310 15 6 0.000455438 0.000001963 0.000504305 16 6 -0.000048727 -0.000008506 -0.000125853 17 6 -0.000048377 0.000005098 -0.000128222 18 1 0.000120354 -0.000000120 -0.000160599 19 1 0.000007241 -0.000000666 -0.000007438 20 1 0.000007338 0.000000241 -0.000007784 21 1 0.000189300 0.000000331 0.000186715 22 8 -0.000303086 0.000198686 -0.000390532 23 8 -0.000300214 -0.000194662 -0.000391860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504305 RMS 0.000139853 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 = 0.000000237 at pt 15 Maximum DWI gradient std dev = 0.088704018 at pt 39 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24017 NET REACTION COORDINATE UP TO THIS POINT = 4.87075 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649009 -0.669434 1.466235 2 6 0 0.649630 0.671921 1.464860 3 6 0 0.766055 1.302155 0.092821 4 6 0 2.078722 0.771802 -0.549156 5 6 0 2.078056 -0.774748 -0.547517 6 6 0 0.764886 -1.302594 0.095496 7 1 0 0.575300 -1.307402 2.332290 8 1 0 0.576511 1.311734 2.329603 9 1 0 0.749815 2.408273 0.137433 10 1 0 0.747639 -2.408603 0.142385 11 1 0 2.942379 -1.157129 0.023926 12 1 0 2.188594 -1.168000 -1.571818 13 1 0 2.943415 1.154648 0.021413 14 1 0 2.189526 1.162782 -1.574298 15 6 0 -2.284917 0.001261 0.343204 16 6 0 -0.391019 -0.779940 -0.800843 17 6 0 -0.390374 0.778700 -0.802374 18 1 0 -2.063397 0.002155 1.420373 19 1 0 -0.372774 -1.235186 -1.808770 20 1 0 -0.371860 1.231949 -1.811195 21 1 0 -3.349208 0.001474 0.069588 22 8 0 -1.683835 -1.151876 -0.275952 23 8 0 -1.682822 1.152742 -0.278060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341356 0.000000 3 C 2.405645 1.514345 0.000000 4 C 2.860602 2.471547 1.554512 0.000000 5 C 2.471531 2.860580 2.538682 1.546551 0.000000 6 C 1.514346 2.405650 2.604751 2.538673 1.554510 7 H 1.078187 2.162332 3.444037 3.858251 3.291699 8 H 2.162333 1.078187 2.244819 3.291720 3.858220 9 H 3.353827 2.187925 1.107137 2.217079 3.516391 10 H 2.187925 3.353830 3.711135 3.516388 2.217083 11 H 2.752753 3.267784 3.284694 2.189772 1.104453 12 H 3.442188 3.869772 3.300956 2.195618 1.102750 13 H 3.267887 2.752819 2.183519 1.104452 2.189771 14 H 3.869761 3.442195 2.196584 1.102751 2.195616 15 C 3.212312 3.212392 3.326176 4.520109 4.520078 16 C 2.496700 2.885180 2.544126 2.927605 2.482042 17 C 2.885133 2.496670 1.553289 2.482056 2.927678 18 H 2.794687 2.794831 3.384995 4.650651 4.650570 19 H 3.477035 3.924159 3.369137 3.409467 2.794518 20 H 3.924153 3.477012 2.219247 2.794608 3.409664 21 H 4.287945 4.288005 4.315982 5.517125 5.517113 22 O 2.951292 3.435363 3.487151 4.234621 3.790488 23 O 3.435160 2.951151 2.481305 3.790491 4.234623 6 7 8 9 10 6 C 0.000000 7 H 2.244819 0.000000 8 H 3.444043 2.619137 0.000000 9 H 3.711135 4.319038 2.457243 0.000000 10 H 1.107136 2.457239 4.319041 4.816879 0.000000 11 H 2.183519 3.309710 4.124168 4.187161 2.529249 12 H 2.196587 4.226607 4.895812 4.216794 2.560066 13 H 3.284740 4.124295 3.309781 2.529213 4.187221 14 H 3.300893 4.895811 4.226636 2.560086 4.216732 15 C 3.326063 3.721546 3.721679 3.878872 3.878681 16 C 1.553290 3.320920 3.887275 3.513769 2.199719 17 C 2.544127 3.887218 3.320884 2.199722 3.513765 18 H 3.384798 3.083708 3.083960 3.917844 3.917516 19 H 2.219244 4.248816 4.951169 4.280504 2.537566 20 H 3.369209 4.951149 4.248763 2.537528 4.280581 21 H 4.315904 4.715372 4.715476 4.753869 4.753727 22 O 2.481315 3.454100 4.238803 4.332228 2.768833 23 O 3.487047 4.238555 3.453950 2.768884 4.332100 11 12 13 14 15 11 H 0.000000 12 H 1.764854 0.000000 13 H 2.311778 2.915962 0.000000 14 H 2.916007 2.330784 1.764854 0.000000 15 C 5.363621 5.004676 5.363703 5.004656 0.000000 16 C 3.454570 2.720183 3.941724 3.321387 2.346480 17 C 3.941757 3.321560 3.454578 2.720160 2.346498 18 H 5.324640 5.329343 5.324800 5.329396 1.099712 19 H 3.788814 2.573182 4.478615 3.517188 3.133063 20 H 4.478788 3.517525 3.788863 2.573248 3.133020 21 H 6.397539 5.893142 6.397596 5.893095 1.098900 22 O 4.635926 4.083532 5.178795 4.695345 1.440270 23 O 5.178724 4.695478 4.635921 4.083554 1.440276 16 17 18 19 20 16 C 0.000000 17 C 1.558641 0.000000 18 H 2.888308 2.888362 0.000000 19 H 1.106119 2.251418 3.849232 0.000000 20 H 2.251416 1.106118 3.849250 2.467136 0.000000 21 H 3.181059 3.181053 1.864921 3.730511 3.730417 22 O 1.444029 2.382705 2.086474 2.018750 3.124238 23 O 2.382713 1.444034 2.086472 3.124340 2.018761 21 22 23 21 H 0.000000 22 O 2.055013 0.000000 23 O 2.055023 2.304619 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267674 1.1685279 1.0611681 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9891922636 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCofTSoptafterfeezereoptimize_pm6__test3.chk" B after Tr= 0.000696 0.000002 0.000950 Rot= 1.000000 -0.000001 -0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.114056340552 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.61D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.10D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.39D-08 NDo= 72 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 -0.000014698 -0.000008505 -0.000003239 2 6 -0.000015034 0.000007540 -0.000003088 3 6 -0.000013901 0.000001240 -0.000009472 4 6 0.000000849 0.000001918 0.000021396 5 6 0.000000931 -0.000001310 0.000020682 6 6 -0.000013356 -0.000001520 -0.000009872 7 1 -0.000001663 0.000000704 -0.000002468 8 1 -0.000001743 -0.000000720 -0.000002320 9 1 -0.000000613 -0.000000641 -0.000000528 10 1 -0.000000510 0.000000579 -0.000000599 11 1 -0.000003512 0.000000728 0.000001449 12 1 0.000000878 0.000000918 0.000004941 13 1 -0.000003588 -0.000000743 0.000001553 14 1 0.000000910 -0.000000770 0.000005034 15 6 0.000045999 0.000001415 0.000031204 16 6 -0.000032540 -0.000007550 -0.000034613 17 6 -0.000032545 0.000007438 -0.000035083 18 1 -0.000057576 -0.000000091 -0.000373004 19 1 0.000003971 0.000003617 -0.000000847 20 1 0.000004131 -0.000003731 -0.000000796 21 1 0.000384368 0.000000165 0.000093833 22 8 -0.000124897 0.000214294 0.000148640 23 8 -0.000125859 -0.000214976 0.000147196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384368 RMS 0.000083083 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 = 0.000000804 at pt 23 Maximum DWI gradient std dev = 0.433139258 at pt 139 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25101 NET REACTION COORDINATE UP TO THIS POINT = 5.12176 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000305 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12176 2 -0.10785 -4.87075 3 -0.10767 -4.63058 4 -0.10712 -4.37551 5 -0.10601 -4.12232 6 -0.10390 -3.86707 7 -0.10037 -3.60985 8 -0.09540 -3.35216 9 -0.08916 -3.09435 10 -0.08185 -2.83649 11 -0.07370 -2.57863 12 -0.06492 -2.32076 13 -0.05571 -2.06289 14 -0.04628 -1.80503 15 -0.03682 -1.54717 16 -0.02759 -1.28931 17 -0.01890 -1.03146 18 -0.01118 -0.77361 19 -0.00505 -0.51575 20 -0.00122 -0.25790 21 0.00000 0.00000 22 -0.00096 0.25780 23 -0.00328 0.51558 24 -0.00630 0.77337 25 -0.00962 1.03118 26 -0.01298 1.28900 27 -0.01627 1.54683 28 -0.01940 1.80468 29 -0.02234 2.06253 30 -0.02508 2.32040 31 -0.02760 2.57827 32 -0.02991 2.83615 33 -0.03201 3.09404 34 -0.03392 3.35192 35 -0.03565 3.60980 36 -0.03721 3.86768 37 -0.03860 4.12556 38 -0.03986 4.38343 39 -0.04098 4.64130 40 -0.04198 4.89917 41 -0.04288 5.15702 42 -0.04368 5.41488 43 -0.04440 5.67273 44 -0.04505 5.93059 45 -0.04563 6.18846 46 -0.04615 6.44633 47 -0.04662 6.70420 48 -0.04704 6.96209 49 -0.04742 7.21998 50 -0.04776 7.47788 51 -0.04806 7.73578 52 -0.04834 7.99368 53 -0.04858 8.25159 54 -0.04880 8.50949 55 -0.04899 8.76740 56 -0.04916 9.02531 57 -0.04931 9.28321 58 -0.04945 9.54112 59 -0.04956 9.79903 60 -0.04966 10.05694 61 -0.04975 10.31486 62 -0.04983 10.57277 63 -0.04989 10.83068 64 -0.04994 11.08859 65 -0.04999 11.34650 66 -0.05003 11.60440 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649009 -0.669434 1.466235 2 6 0 0.649630 0.671921 1.464860 3 6 0 0.766055 1.302155 0.092821 4 6 0 2.078722 0.771802 -0.549156 5 6 0 2.078056 -0.774748 -0.547517 6 6 0 0.764886 -1.302594 0.095496 7 1 0 0.575300 -1.307402 2.332290 8 1 0 0.576511 1.311734 2.329603 9 1 0 0.749815 2.408273 0.137433 10 1 0 0.747639 -2.408603 0.142385 11 1 0 2.942379 -1.157129 0.023926 12 1 0 2.188594 -1.168000 -1.571818 13 1 0 2.943415 1.154648 0.021413 14 1 0 2.189526 1.162782 -1.574298 15 6 0 -2.284917 0.001261 0.343204 16 6 0 -0.391019 -0.779940 -0.800843 17 6 0 -0.390374 0.778700 -0.802374 18 1 0 -2.063397 0.002155 1.420373 19 1 0 -0.372774 -1.235186 -1.808770 20 1 0 -0.371860 1.231949 -1.811195 21 1 0 -3.349208 0.001474 0.069588 22 8 0 -1.683835 -1.151876 -0.275952 23 8 0 -1.682822 1.152742 -0.278060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341356 0.000000 3 C 2.405645 1.514345 0.000000 4 C 2.860602 2.471547 1.554512 0.000000 5 C 2.471531 2.860580 2.538682 1.546551 0.000000 6 C 1.514346 2.405650 2.604751 2.538673 1.554510 7 H 1.078187 2.162332 3.444037 3.858251 3.291699 8 H 2.162333 1.078187 2.244819 3.291720 3.858220 9 H 3.353827 2.187925 1.107137 2.217079 3.516391 10 H 2.187925 3.353830 3.711135 3.516388 2.217083 11 H 2.752753 3.267784 3.284694 2.189772 1.104453 12 H 3.442188 3.869772 3.300956 2.195618 1.102750 13 H 3.267887 2.752819 2.183519 1.104452 2.189771 14 H 3.869761 3.442195 2.196584 1.102751 2.195616 15 C 3.212312 3.212392 3.326176 4.520109 4.520078 16 C 2.496700 2.885180 2.544126 2.927605 2.482042 17 C 2.885133 2.496670 1.553289 2.482056 2.927678 18 H 2.794687 2.794831 3.384995 4.650651 4.650570 19 H 3.477035 3.924159 3.369137 3.409467 2.794518 20 H 3.924153 3.477012 2.219247 2.794608 3.409664 21 H 4.287945 4.288005 4.315982 5.517125 5.517113 22 O 2.951292 3.435363 3.487151 4.234621 3.790488 23 O 3.435160 2.951151 2.481305 3.790491 4.234623 6 7 8 9 10 6 C 0.000000 7 H 2.244819 0.000000 8 H 3.444043 2.619137 0.000000 9 H 3.711135 4.319038 2.457243 0.000000 10 H 1.107136 2.457239 4.319041 4.816879 0.000000 11 H 2.183519 3.309710 4.124168 4.187161 2.529249 12 H 2.196587 4.226607 4.895812 4.216794 2.560066 13 H 3.284740 4.124295 3.309781 2.529213 4.187221 14 H 3.300893 4.895811 4.226636 2.560086 4.216732 15 C 3.326063 3.721546 3.721679 3.878872 3.878681 16 C 1.553290 3.320920 3.887275 3.513769 2.199719 17 C 2.544127 3.887218 3.320884 2.199722 3.513765 18 H 3.384798 3.083708 3.083960 3.917844 3.917516 19 H 2.219244 4.248816 4.951169 4.280504 2.537566 20 H 3.369209 4.951149 4.248763 2.537528 4.280581 21 H 4.315904 4.715372 4.715476 4.753869 4.753727 22 O 2.481315 3.454100 4.238803 4.332228 2.768833 23 O 3.487047 4.238555 3.453950 2.768884 4.332100 11 12 13 14 15 11 H 0.000000 12 H 1.764854 0.000000 13 H 2.311778 2.915962 0.000000 14 H 2.916007 2.330784 1.764854 0.000000 15 C 5.363621 5.004676 5.363703 5.004656 0.000000 16 C 3.454570 2.720183 3.941724 3.321387 2.346480 17 C 3.941757 3.321560 3.454578 2.720160 2.346498 18 H 5.324640 5.329343 5.324800 5.329396 1.099712 19 H 3.788814 2.573182 4.478615 3.517188 3.133063 20 H 4.478788 3.517525 3.788863 2.573248 3.133020 21 H 6.397539 5.893142 6.397596 5.893095 1.098900 22 O 4.635926 4.083532 5.178795 4.695345 1.440270 23 O 5.178724 4.695478 4.635921 4.083554 1.440276 16 17 18 19 20 16 C 0.000000 17 C 1.558641 0.000000 18 H 2.888308 2.888362 0.000000 19 H 1.106119 2.251418 3.849232 0.000000 20 H 2.251416 1.106118 3.849250 2.467136 0.000000 21 H 3.181059 3.181053 1.864921 3.730511 3.730417 22 O 1.444029 2.382705 2.086474 2.018750 3.124238 23 O 2.382713 1.444034 2.086472 3.124340 2.018761 21 22 23 21 H 0.000000 22 O 2.055013 0.000000 23 O 2.055023 2.304619 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267674 1.1685279 1.0611681 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95213 -0.85726 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63756 -0.61710 -0.58682 Alpha occ. eigenvalues -- -0.55830 -0.53876 -0.51919 -0.51496 -0.50929 Alpha occ. eigenvalues -- -0.48822 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38063 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06155 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16501 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159079 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122505 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271157 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271157 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122504 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854599 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854599 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858974 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858974 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858614 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867850 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858615 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867849 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773306 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899117 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899113 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883923 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862701 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862706 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865734 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483906 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483915 Mulliken charges: 1 1 C -0.159101 2 C -0.159079 3 C -0.122505 4 C -0.271157 5 C -0.271157 6 C -0.122504 7 H 0.145401 8 H 0.145401 9 H 0.141026 10 H 0.141026 11 H 0.141386 12 H 0.132150 13 H 0.141385 14 H 0.132151 15 C 0.226694 16 C 0.100883 17 C 0.100887 18 H 0.116077 19 H 0.137299 20 H 0.137294 21 H 0.134266 22 O -0.483906 23 O -0.483915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013700 2 C -0.013678 3 C 0.018520 4 C 0.002379 5 C 0.002379 6 C 0.018522 15 C 0.477036 16 C 0.238181 17 C 0.238181 22 O -0.483906 23 O -0.483915 APT charges: 1 1 C -0.159101 2 C -0.159079 3 C -0.122505 4 C -0.271157 5 C -0.271157 6 C -0.122504 7 H 0.145401 8 H 0.145401 9 H 0.141026 10 H 0.141026 11 H 0.141386 12 H 0.132150 13 H 0.141385 14 H 0.132151 15 C 0.226694 16 C 0.100883 17 C 0.100887 18 H 0.116077 19 H 0.137299 20 H 0.137294 21 H 0.134266 22 O -0.483906 23 O -0.483915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013700 2 C -0.013678 3 C 0.018520 4 C 0.002379 5 C 0.002379 6 C 0.018522 15 C 0.477036 16 C 0.238181 17 C 0.238181 22 O -0.483906 23 O -0.483915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2730 Y= -0.0011 Z= -0.0527 Tot= 2.2736 N-N= 3.879891922636D+02 E-N=-6.995805651044D+02 KE=-3.767442947011D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.559 0.003 61.820 -5.064 -0.016 43.107 This type of calculation cannot be archived. The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 3 minutes 22.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:40:50 2018.