Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6404. 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 14-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.40372 -0.00038 0.32827 C 0.62248 0.70011 -0.9556 C 0.62243 -0.69927 -0.95637 H 2.23709 -0.00082 1.41341 H 0.29555 1.41497 -1.68634 H 0.29507 -1.41366 -1.6873 H 3.44936 -0.00046 -0.00395 O 1.74933 1.1642 -0.24346 O 1.74887 -1.16431 -0.24438 C -0.60046 -0.70479 1.45223 C -0.59996 0.70316 1.4529 C -0.98992 1.35656 0.29159 C -2.08064 0.77196 -0.57388 C -2.08122 -0.7706 -0.57453 C -0.99105 -1.35681 0.29045 H -0.13887 -1.25076 2.26972 H -0.1381 1.24806 2.27093 H -0.8354 2.43001 0.19025 H -3.05406 1.13782 -0.18204 H -3.05493 -1.13602 -0.18295 H -0.83694 -2.43016 0.18776 H -2.01787 1.15807 -1.60806 H -2.01881 -1.15589 -1.60904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403717 -0.000381 0.328266 2 6 0 0.622483 0.700106 -0.955603 3 6 0 0.622430 -0.699268 -0.956368 4 1 0 2.237094 -0.000819 1.413406 5 1 0 0.295551 1.414965 -1.686342 6 1 0 0.295069 -1.413664 -1.687304 7 1 0 3.449361 -0.000457 -0.003953 8 8 0 1.749333 1.164200 -0.243458 9 8 0 1.748871 -1.164305 -0.244381 10 6 0 -0.600460 -0.704789 1.452232 11 6 0 -0.599959 0.703159 1.452895 12 6 0 -0.989924 1.356564 0.291593 13 6 0 -2.080635 0.771962 -0.573877 14 6 0 -2.081224 -0.770596 -0.574534 15 6 0 -0.991049 -1.356811 0.290451 16 1 0 -0.138873 -1.250758 2.269723 17 1 0 -0.138101 1.248063 2.270928 18 1 0 -0.835397 2.430013 0.190254 19 1 0 -3.054060 1.137820 -0.182036 20 1 0 -3.054930 -1.136018 -0.182949 21 1 0 -0.836938 -2.430162 0.187763 22 1 0 -2.017871 1.158071 -1.608063 23 1 0 -2.018806 -1.155885 -1.609044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304733 0.000000 3 C 2.304715 1.399374 0.000000 4 H 1.097858 2.951350 2.951406 0.000000 5 H 3.241329 1.073260 2.260463 3.922049 0.000000 6 H 3.241340 2.260666 1.073217 3.921989 2.828629 7 H 1.097151 3.063930 3.063816 1.865073 3.844525 8 O 1.453044 1.411497 2.291433 2.083357 2.063560 9 O 1.453089 2.291422 1.411402 2.083343 3.293027 10 C 3.283987 3.044173 2.701267 2.923832 3.891894 11 C 3.283569 2.700970 3.043942 2.923357 3.341170 12 C 3.655057 2.141563 2.895434 3.676221 2.359679 13 C 4.638943 2.730884 3.101190 4.815524 2.701350 14 C 4.639286 3.101324 2.731415 4.815842 3.414946 15 C 3.655922 2.896039 2.142483 3.677044 3.639477 16 H 3.434743 3.845551 3.360266 2.817951 4.790120 17 H 3.434150 3.359947 3.845250 2.817197 3.984457 18 H 4.051879 2.535938 3.637637 4.104296 2.414742 19 H 5.598503 3.782455 4.182232 5.642539 3.682342 20 H 5.598914 4.182309 3.783108 5.642920 4.471401 21 H 4.052829 3.638100 2.536688 4.105311 4.424907 22 H 4.964053 2.758062 3.293266 5.345749 2.328958 23 H 4.964581 3.293645 2.758734 5.346220 3.459985 6 7 8 9 10 6 H 0.000000 7 H 3.844526 0.000000 8 O 3.293168 2.074580 0.000000 9 O 2.063431 2.074612 2.328505 0.000000 10 C 3.340833 4.360918 3.448190 2.934111 0.000000 11 C 3.891383 4.360559 2.934169 3.447487 1.407948 12 C 3.638874 4.651463 2.797644 3.760724 2.397486 13 C 3.414769 5.612691 3.864153 4.303814 2.911499 14 C 2.701585 5.613025 4.304209 3.864406 2.510931 15 C 2.359840 4.652269 3.761682 2.798261 1.388318 16 H 3.984082 4.428124 3.964016 3.145119 1.086019 17 H 4.789575 4.427614 3.145088 3.963201 2.167411 18 H 4.424594 4.929914 2.910536 4.448199 3.387443 19 H 4.471305 6.604686 4.803858 5.326520 3.476520 20 H 3.682752 6.605100 5.326876 4.804277 2.980637 21 H 2.414660 4.930779 4.449066 2.911280 2.152142 22 H 3.459739 5.814291 4.006746 4.630486 3.852883 23 H 2.329505 5.814824 4.631036 4.007214 3.403910 11 12 13 14 15 11 C 0.000000 12 C 1.388392 0.000000 13 C 2.510964 1.510115 0.000000 14 C 2.911455 2.542818 1.542558 0.000000 15 C 2.397437 2.713375 2.542820 1.510076 0.000000 16 H 2.167395 3.381629 3.993482 3.477511 2.157538 17 H 1.086007 2.157578 3.477503 3.993415 3.381594 18 H 2.152143 1.089239 2.209898 3.518648 3.791346 19 H 2.980695 2.129045 1.111282 2.177732 3.271459 20 H 3.476412 3.271453 2.177720 1.111294 2.128958 21 H 3.387391 3.791237 3.518590 2.209865 1.089210 22 H 3.403951 2.169048 1.105694 2.189053 3.314114 23 H 3.852874 3.314124 2.189061 1.105692 2.169041 16 17 18 19 20 16 H 0.000000 17 H 2.498821 0.000000 18 H 4.284555 2.492475 0.000000 19 H 4.496081 3.812086 2.594384 0.000000 20 H 3.812106 4.495914 4.216893 2.273838 0.000000 21 H 2.492558 4.284541 4.860176 4.216975 2.594557 22 H 4.936630 4.311404 2.500005 1.762853 2.892972 23 H 4.311378 4.936618 4.182893 2.892954 1.762865 21 22 23 21 H 0.000000 22 H 4.182704 0.000000 23 H 2.499822 2.313956 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): 1.9532489 1.0815291 0.9943958 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 382.1456565054 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.615375113063E-02 A.U. after 18 cycles NFock= 17 Conv=0.74D-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=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-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=1.74D-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 -1.08676 -1.05742 -0.96428 -0.95367 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60247 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55263 -0.52880 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46171 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19976 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 3.786553 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993836 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993870 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873670 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825354 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825327 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871902 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425920 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425840 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174359 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174579 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096532 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264579 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264525 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.096763 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856696 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856684 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867946 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857826 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857826 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867938 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870735 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870738 Mulliken charges: 1 1 C 0.213447 2 C 0.006164 3 C 0.006130 4 H 0.126330 5 H 0.174646 6 H 0.174673 7 H 0.128098 8 O -0.425920 9 O -0.425840 10 C -0.174359 11 C -0.174579 12 C -0.096532 13 C -0.264579 14 C -0.264525 15 C -0.096763 16 H 0.143304 17 H 0.143316 18 H 0.132054 19 H 0.142174 20 H 0.142174 21 H 0.132062 22 H 0.129265 23 H 0.129262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467875 2 C 0.180810 3 C 0.180802 8 O -0.425920 9 O -0.425840 10 C -0.031055 11 C -0.031263 12 C 0.035521 13 C 0.006859 14 C 0.006911 15 C 0.035299 APT charges: 1 1 C 0.213447 2 C 0.006164 3 C 0.006130 4 H 0.126330 5 H 0.174646 6 H 0.174673 7 H 0.128098 8 O -0.425920 9 O -0.425840 10 C -0.174359 11 C -0.174579 12 C -0.096532 13 C -0.264579 14 C -0.264525 15 C -0.096763 16 H 0.143304 17 H 0.143316 18 H 0.132054 19 H 0.142174 20 H 0.142174 21 H 0.132062 22 H 0.129265 23 H 0.129262 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.467875 2 C 0.180810 3 C 0.180802 8 O -0.425920 9 O -0.425840 10 C -0.031055 11 C -0.031263 12 C 0.035521 13 C 0.006859 14 C 0.006911 15 C 0.035299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0003 Z= -0.8203 Tot= 1.4153 N-N= 3.821456565054D+02 E-N=-6.880839211888D+02 KE=-3.752899060930D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.128 0.007 83.074 -0.865 0.015 68.603 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003426 -0.000004220 -0.000001730 2 6 -0.000005044 0.000001190 0.000002934 3 6 -0.000008961 -0.000009552 0.000024077 4 1 0.000001276 -0.000000180 -0.000000096 5 1 -0.000002176 0.000007757 0.000014681 6 1 -0.000013591 0.000002264 0.000001574 7 1 -0.000000097 0.000000444 -0.000000758 8 8 -0.000004920 0.000000094 -0.000003819 9 8 0.000019562 -0.000000173 0.000005282 10 6 0.000006194 0.000026856 0.000011201 11 6 -0.000007444 -0.000011771 -0.000006442 12 6 0.000007562 -0.000003470 -0.000006173 13 6 -0.000001108 0.000001628 -0.000000955 14 6 -0.000010978 -0.000001190 0.000000402 15 6 0.000013125 -0.000003324 -0.000033649 16 1 0.000001125 0.000000526 -0.000000373 17 1 0.000001559 -0.000000794 0.000000077 18 1 0.000003406 -0.000003862 -0.000007133 19 1 0.000000229 -0.000001154 0.000002678 20 1 -0.000001605 0.000001376 -0.000002363 21 1 -0.000000889 -0.000003029 -0.000000380 22 1 -0.000002298 0.000001090 0.000000221 23 1 0.000001648 -0.000000508 0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033649 RMS 0.000008107 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 2.365018 -0.000372 0.323704 2 6 0 0.571898 0.707147 -0.948225 3 6 0 0.571858 -0.706297 -0.949009 4 1 0 2.199085 -0.000813 1.408974 5 1 0 0.272363 1.408182 -1.706205 6 1 0 0.271880 -1.406868 -1.707170 7 1 0 3.410676 -0.000449 -0.008669 8 8 0 1.711421 1.163798 -0.248232 9 8 0 1.710957 -1.163887 -0.249156 10 6 0 -0.636921 -0.699157 1.451236 11 6 0 -0.636422 0.697538 1.451894 12 6 0 -1.015360 1.352649 0.274764 13 6 0 -2.119204 0.772081 -0.577972 14 6 0 -2.119792 -0.770699 -0.578629 15 6 0 -1.016497 -1.352877 0.273639 16 1 0 -0.187386 -1.253306 2.269973 17 1 0 -0.186612 1.250631 2.271176 18 1 0 -0.871720 2.428954 0.186123 19 1 0 -3.090337 1.138683 -0.182966 20 1 0 -3.091209 -1.136869 -0.183884 21 1 0 -0.873245 -2.429086 0.183623 22 1 0 -2.059553 1.157675 -1.612852 23 1 0 -2.060483 -1.155471 -1.613831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309473 0.000000 3 C 2.309449 1.413445 0.000000 4 H 1.097882 2.950480 2.950536 0.000000 5 H 3.237864 1.075036 2.265847 3.924521 0.000000 6 H 3.237886 2.266069 1.074985 3.924469 2.815049 7 H 1.097211 3.072802 3.072678 1.864850 3.835997 8 O 1.452443 1.413164 2.299336 2.083378 2.063079 9 O 1.452492 2.299331 1.413057 2.083364 3.287565 10 C 3.281961 3.032549 2.687447 2.921027 3.903474 11 C 3.281545 2.687137 3.032330 2.920554 3.362215 12 C 3.641431 2.105176 2.873350 3.667554 2.363377 13 C 4.638745 2.717229 3.092746 4.815905 2.719765 14 C 4.639088 3.092867 2.717776 4.816222 3.426566 15 C 3.642310 2.873962 2.106135 3.668383 3.633785 16 H 3.445660 3.844046 3.352240 2.829364 4.806753 17 H 3.445065 3.351904 3.843753 2.828614 4.006874 18 H 4.049324 2.517021 3.633489 4.102313 2.435530 19 H 5.595986 3.766140 4.171623 5.640098 3.701437 20 H 5.596400 4.171687 3.766811 5.640482 4.484235 21 H 4.050262 3.633934 2.517772 4.103316 4.428147 22 H 4.966705 2.751226 3.292325 5.348788 2.347190 23 H 4.967229 3.292691 2.751902 5.349253 3.467423 6 7 8 9 10 6 H 0.000000 7 H 3.836007 0.000000 8 O 3.287719 2.073723 0.000000 9 O 2.062956 2.073756 2.327685 0.000000 10 C 3.361890 4.359192 3.445795 2.935956 0.000000 11 C 3.902976 4.358834 2.936017 3.445093 1.396695 12 C 3.633178 4.636917 2.782899 3.747033 2.395248 13 C 3.426395 5.612528 3.864694 4.304210 2.911939 14 C 2.720002 5.612861 4.304606 3.864944 2.514832 15 C 2.363564 4.637739 3.748005 2.783530 1.399344 16 H 4.006516 4.439359 3.973564 3.155584 1.086045 17 H 4.806220 4.438849 3.155549 3.972750 2.162581 18 H 4.427856 4.927358 2.908935 4.446144 3.382414 19 H 4.484141 6.602360 4.802267 5.325282 3.473834 20 H 3.701847 6.602777 5.325643 4.802686 2.981399 21 H 2.435434 4.928207 4.447000 2.909660 2.157625 22 H 3.467183 5.817049 4.010296 4.633149 3.854912 23 H 2.347729 5.817577 4.633695 4.010757 3.410189 11 12 13 14 15 11 C 0.000000 12 C 1.399429 0.000000 13 C 2.514867 1.510857 0.000000 14 C 2.911895 2.540995 1.542780 0.000000 15 C 2.395192 2.705527 2.540994 1.510812 0.000000 16 H 2.162563 3.384879 3.993107 3.475865 2.163952 17 H 1.086032 2.164000 3.475855 3.993038 3.384837 18 H 2.157625 1.089459 2.210269 3.518567 3.785613 19 H 2.981455 2.135609 1.110642 2.178129 3.273709 20 H 3.473730 3.273715 2.178116 1.110656 2.135513 21 H 3.382362 3.785502 3.518509 2.210239 1.089426 22 H 3.410234 2.165975 1.105991 2.189034 3.309031 23 H 3.854901 3.309039 2.189043 1.105989 2.165969 16 17 18 19 20 16 H 0.000000 17 H 2.503938 0.000000 18 H 4.285999 2.491037 0.000000 19 H 4.490617 3.803546 2.592930 0.000000 20 H 3.803572 4.490452 4.216413 2.275552 0.000000 21 H 2.491127 4.285984 4.858041 4.216498 2.593116 22 H 4.939046 4.313030 2.502681 1.762795 2.893302 23 H 4.313004 4.939029 4.183432 2.893288 1.762808 21 22 23 21 H 0.000000 22 H 4.183241 0.000000 23 H 2.502493 2.313147 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): 1.9573855 1.0845175 0.9968990 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 382.3044367033 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.071442 0.000014 -0.007983 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.736946220280E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-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=1.87D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.85D-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 -0.000655013 -0.000003324 -0.000321927 2 6 -0.010715187 0.007297496 0.009134873 3 6 -0.010711595 -0.007308390 0.009141101 4 1 -0.000006499 -0.000000253 -0.000017607 5 1 0.001151619 -0.000721415 -0.000893125 6 1 0.001140667 0.000731249 -0.000906877 7 1 -0.000063007 0.000000457 -0.000046061 8 8 0.000021460 -0.000484614 -0.000695577 9 8 0.000044667 0.000485051 -0.000687465 10 6 0.001376460 0.005122016 0.003353359 11 6 0.001360625 -0.005111096 0.003330266 12 6 0.010153657 -0.002754414 -0.011321805 13 6 -0.000694930 0.000111589 0.000137450 14 6 -0.000704527 -0.000110629 0.000139032 15 6 0.010149887 0.002752351 -0.011336606 16 1 -0.000798473 -0.000160090 0.000280321 17 1 -0.000797869 0.000160227 0.000280618 18 1 0.000014731 -0.000079335 0.000058463 19 1 0.000088428 0.000048847 0.000180248 20 1 0.000086369 -0.000048803 0.000174909 21 1 0.000011589 0.000072382 0.000064544 22 1 -0.000228681 -0.000028626 -0.000024374 23 1 -0.000224378 0.000029325 -0.000023758 ------------------------------------------------------------------- Cartesian Forces: Max 0.011336606 RMS 0.003937280 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 = 0.000015316 at pt 45 Maximum DWI gradient std dev = 0.025400514 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 0.25791 # 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 2.364225 -0.000374 0.323320 2 6 0 0.559450 0.715302 -0.937370 3 6 0 0.559403 -0.714465 -0.938150 4 1 0 2.199000 -0.000815 1.408732 5 1 0 0.287754 1.400530 -1.721621 6 1 0 0.287201 -1.399095 -1.722688 7 1 0 3.409862 -0.000442 -0.009312 8 8 0 1.711489 1.163382 -0.248834 9 8 0 1.711042 -1.163475 -0.249756 10 6 0 -0.635374 -0.693280 1.455008 11 6 0 -0.634889 0.691668 1.455654 12 6 0 -1.003409 1.349344 0.261666 13 6 0 -2.120077 0.772212 -0.577787 14 6 0 -2.120671 -0.770830 -0.578447 15 6 0 -1.004544 -1.349569 0.260539 16 1 0 -0.198454 -1.256004 2.274505 17 1 0 -0.197678 1.253338 2.275706 18 1 0 -0.871846 2.428450 0.187150 19 1 0 -3.089309 1.139400 -0.180589 20 1 0 -3.090205 -1.137593 -0.181569 21 1 0 -0.873409 -2.428609 0.184708 22 1 0 -2.062737 1.157177 -1.613375 23 1 0 -2.063618 -1.154960 -1.614360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314897 0.000000 3 C 2.314869 1.429767 0.000000 4 H 1.097915 2.950448 2.950497 0.000000 5 H 3.233581 1.076293 2.271744 3.926288 0.000000 6 H 3.233667 2.271898 1.076249 3.926315 2.799625 7 H 1.097270 3.081953 3.081832 1.864681 3.826524 8 O 1.451810 1.414939 2.308413 2.083397 2.062126 9 O 1.451850 2.308416 1.414839 2.083378 3.281198 10 C 3.280005 3.022446 2.674910 2.918103 3.914994 11 C 3.279602 2.674615 3.022225 2.917646 3.383613 12 C 3.628567 2.069354 2.853287 3.659797 2.367098 13 C 4.638734 2.704145 3.085398 4.816457 2.738758 14 C 4.639082 3.085525 2.704692 4.816779 3.438337 15 C 3.629446 2.853902 2.070300 3.660626 3.627953 16 H 3.457030 3.844035 3.344961 2.841276 4.823131 17 H 3.456436 3.344634 3.843734 2.840530 4.029384 18 H 4.048441 2.499605 3.632173 4.101668 2.458597 19 H 5.594108 3.750469 4.162188 5.638461 3.721227 20 H 5.594550 4.162264 3.751145 5.638884 4.497159 21 H 4.049421 3.632674 2.500410 4.102696 4.432234 22 H 4.968773 2.743738 3.291593 5.351306 2.365533 23 H 4.969252 3.291911 2.744363 5.351733 3.474332 6 7 8 9 10 6 H 0.000000 7 H 3.826604 0.000000 8 O 3.281331 2.072758 0.000000 9 O 2.062127 2.072788 2.326857 0.000000 10 C 3.383352 4.357544 3.443550 2.938192 0.000000 11 C 3.914512 4.357195 2.938245 3.442873 1.384949 12 C 3.627293 4.623020 2.768730 3.734175 2.394124 13 C 3.438075 5.612521 3.865505 4.304877 2.912776 14 C 2.738952 5.612861 4.305261 3.865778 2.519337 15 C 2.367329 4.623845 3.735134 2.769376 1.412005 16 H 4.029130 4.451090 3.983535 3.166486 1.085879 17 H 4.822620 4.450575 3.166435 3.982732 2.157417 18 H 4.431813 4.926574 2.909312 4.445685 3.377659 19 H 4.496982 6.600591 4.801343 5.324602 3.472131 20 H 3.721600 6.601035 5.324968 4.801802 2.983621 21 H 2.458674 4.927479 4.446578 2.910105 2.163721 22 H 3.474001 5.819144 4.013327 4.635331 3.857010 23 H 2.365943 5.819628 4.635817 4.013761 3.416730 11 12 13 14 15 11 C 0.000000 12 C 1.412074 0.000000 13 C 2.519357 1.511526 0.000000 14 C 2.912734 2.539528 1.543041 0.000000 15 C 2.394076 2.698914 2.539520 1.511482 0.000000 16 H 2.157410 3.389293 3.992726 3.474140 2.171312 17 H 1.085868 2.171353 3.474122 3.992662 3.389257 18 H 2.163715 1.089647 2.210506 3.518678 3.781061 19 H 2.983611 2.142579 1.109957 2.178423 3.276554 20 H 3.472072 3.276589 2.178415 1.109966 2.142516 21 H 3.377621 3.780972 3.518641 2.210498 1.089620 22 H 3.416781 2.162148 1.106313 2.188982 3.303801 23 H 3.856980 3.303794 2.188986 1.106312 2.162118 16 17 18 19 20 16 H 0.000000 17 H 2.509343 0.000000 18 H 4.287855 2.489469 0.000000 19 H 4.485810 3.795774 2.591144 0.000000 20 H 3.795859 4.485696 4.215891 2.276993 0.000000 21 H 2.489542 4.287845 4.857059 4.215963 2.591344 22 H 4.941113 4.314237 2.505244 1.762680 2.893394 23 H 4.314199 4.941077 4.184087 2.893411 1.762689 21 22 23 21 H 0.000000 22 H 4.183953 0.000000 23 H 2.505080 2.312137 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): 1.9604001 1.0871380 0.9990863 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 382.4199237134 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= 0.000035 0.000001 -0.000186 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.112064301995E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=6.52D-06 Max=8.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-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 -0.001481488 0.000000468 -0.000691183 2 6 -0.021911609 0.014009163 0.018848184 3 6 -0.021910560 -0.014020953 0.018829827 4 1 -0.000017413 -0.000000145 -0.000032506 5 1 0.002281653 -0.001348929 -0.001985665 6 1 0.002281933 0.001352877 -0.001988611 7 1 -0.000130099 0.000000352 -0.000097758 8 8 0.000058018 -0.000994999 -0.001417414 9 8 0.000066543 0.000991445 -0.001420395 10 6 0.002611003 0.008979174 0.006244895 11 6 0.002602857 -0.008980748 0.006234036 12 6 0.021212442 -0.005906940 -0.022617857 13 6 -0.001438548 0.000199308 0.000266213 14 6 -0.001438433 -0.000198721 0.000262961 15 6 0.021204730 0.005917226 -0.022601507 16 1 -0.001690838 -0.000391743 0.000633910 17 1 -0.001690435 0.000393032 0.000633692 18 1 -0.000001605 -0.000134990 0.000147628 19 1 0.000189194 0.000129190 0.000382018 20 1 0.000188253 -0.000130106 0.000379289 21 1 -0.000000887 0.000135134 0.000148149 22 1 -0.000493516 -0.000086256 -0.000078768 23 1 -0.000491194 0.000087161 -0.000079140 ------------------------------------------------------------------- Cartesian Forces: Max 0.022617857 RMS 0.007940298 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 = 0.000013105 at pt 13 Maximum DWI gradient std dev = 0.010873039 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 0.51578 # 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 2.363334 -0.000373 0.322920 2 6 0 0.546821 0.723261 -0.926431 3 6 0 0.546774 -0.722430 -0.927222 4 1 0 2.198871 -0.000815 1.408504 5 1 0 0.302921 1.391938 -1.735938 6 1 0 0.302373 -1.390483 -1.737026 7 1 0 3.408945 -0.000440 -0.010007 8 8 0 1.711500 1.162942 -0.249443 9 8 0 1.711056 -1.163036 -0.250367 10 6 0 -0.633892 -0.688256 1.458553 11 6 0 -0.633411 0.686643 1.459193 12 6 0 -0.991094 1.345937 0.248636 13 6 0 -2.120879 0.772315 -0.577630 14 6 0 -2.121473 -0.770933 -0.578292 15 6 0 -0.992233 -1.346156 0.247518 16 1 0 -0.210193 -1.258936 2.279126 17 1 0 -0.209414 1.256278 2.280325 18 1 0 -0.871888 2.427750 0.188107 19 1 0 -3.087930 1.140366 -0.177865 20 1 0 -3.088831 -1.138566 -0.178861 21 1 0 -0.873443 -2.427909 0.185664 22 1 0 -2.066182 1.156550 -1.613948 23 1 0 -2.067050 -1.154327 -1.614935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320398 0.000000 3 C 2.320369 1.445691 0.000000 4 H 1.097971 2.950505 2.950554 0.000000 5 H 3.228425 1.077923 2.276848 3.927073 0.000000 6 H 3.228520 2.277001 1.077873 3.927116 2.782421 7 H 1.097334 3.091170 3.091048 1.864525 3.816404 8 O 1.451134 1.417078 2.317455 2.083423 2.060631 9 O 1.451175 2.317461 1.416976 2.083404 3.273784 10 C 3.278141 3.012410 2.662153 2.915412 3.925506 11 C 3.277741 2.661859 3.012192 2.914959 3.403384 12 C 3.615281 2.033148 2.832988 3.651700 2.369626 13 C 4.638557 2.690853 3.077800 4.816918 2.756885 14 C 4.638905 3.077923 2.691402 4.817241 3.449035 15 C 3.616165 2.833607 2.034106 3.652530 3.620591 16 H 3.468971 3.844187 3.337889 2.853846 4.838508 17 H 3.468377 3.337557 3.843886 2.853102 4.051081 18 H 4.047298 2.481978 3.630454 4.100837 2.480934 19 H 5.591811 3.734399 4.152422 5.636410 3.740153 20 H 5.592259 4.152495 3.735081 5.636842 4.509093 21 H 4.048270 3.630947 2.482779 4.101857 4.434819 22 H 4.970970 2.736458 3.290851 5.354007 2.383892 23 H 4.971438 3.291154 2.737071 5.354424 3.480642 6 7 8 9 10 6 H 0.000000 7 H 3.816491 0.000000 8 O 3.273915 2.071740 0.000000 9 O 2.060649 2.071770 2.325979 0.000000 10 C 3.403152 4.355949 3.441663 2.940171 0.000000 11 C 3.925043 4.355602 2.940222 3.440993 1.374899 12 C 3.619932 4.608685 2.754194 3.720963 2.393623 13 C 3.448775 5.612335 3.866190 4.305394 2.913836 14 C 2.757089 5.612676 4.305775 3.866466 2.523582 15 C 2.369891 4.609516 3.721923 2.754849 1.424025 16 H 4.050865 4.463418 3.994002 3.177850 1.085605 17 H 4.838014 4.462900 3.177789 3.993205 2.153301 18 H 4.434403 4.925534 2.909481 4.444953 3.373451 19 H 4.508917 6.598409 4.800016 5.323643 3.470450 20 H 3.740535 6.598859 5.324011 4.800481 2.985067 21 H 2.481035 4.926433 4.445836 2.910268 2.168876 22 H 3.480314 5.821364 4.016565 4.637603 3.859407 23 H 2.384290 5.821836 4.638075 4.016989 3.423082 11 12 13 14 15 11 C 0.000000 12 C 1.424098 0.000000 13 C 2.523599 1.512671 0.000000 14 C 2.913795 2.538249 1.543249 0.000000 15 C 2.393571 2.692094 2.538234 1.512622 0.000000 16 H 2.153295 3.393827 3.992213 3.472172 2.178675 17 H 1.085595 2.178720 3.472151 3.992148 3.393785 18 H 2.168868 1.090043 2.210610 3.518580 3.776292 19 H 2.985044 2.149624 1.109261 2.178863 3.279586 20 H 3.470403 3.279635 2.178856 1.109270 2.149562 21 H 3.373414 3.776205 3.518544 2.210606 1.090012 22 H 3.423134 2.158912 1.106609 2.188797 3.298782 23 H 3.859372 3.298773 2.188801 1.106608 2.158879 16 17 18 19 20 16 H 0.000000 17 H 2.515214 0.000000 18 H 4.289739 2.487689 0.000000 19 H 4.480494 3.787082 2.588848 0.000000 20 H 3.787182 4.480393 4.215224 2.278932 0.000000 21 H 2.487766 4.289729 4.855660 4.215293 2.589060 22 H 4.943207 4.315425 2.507925 1.762544 2.893586 23 H 4.315388 4.943165 4.184573 2.893611 1.762553 21 22 23 21 H 0.000000 22 H 4.184445 0.000000 23 H 2.507761 2.310878 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): 1.9634315 1.0898565 1.0013065 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 382.5463092885 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= 0.000018 0.000000 -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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.173340698599E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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=4.55D-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=7.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.71D-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 -0.002314986 0.000000532 -0.001009373 2 6 -0.030735354 0.018558951 0.026425445 3 6 -0.030735974 -0.018575120 0.026400795 4 1 -0.000029807 -0.000000176 -0.000045116 5 1 0.003033684 -0.001937266 -0.002575826 6 1 0.003035907 0.001940012 -0.002579554 7 1 -0.000198012 0.000000327 -0.000147873 8 8 -0.000141877 -0.001452144 -0.001980995 9 8 -0.000134220 0.001448845 -0.001984981 10 6 0.003408086 0.010450294 0.007912782 11 6 0.003401316 -0.010453841 0.007899024 12 6 0.030334016 -0.008570944 -0.031018841 13 6 -0.001785690 0.000215483 0.000294728 14 6 -0.001784540 -0.000214464 0.000291175 15 6 0.030326339 0.008587953 -0.030996619 16 1 -0.002461937 -0.000603954 0.000906525 17 1 -0.002461211 0.000605640 0.000906079 18 1 0.000030853 -0.000206903 0.000163086 19 1 0.000339964 0.000226601 0.000614900 20 1 0.000339124 -0.000227852 0.000612284 21 1 0.000033203 0.000206941 0.000162399 22 1 -0.000750600 -0.000140268 -0.000124871 23 1 -0.000748285 0.000141353 -0.000125173 ------------------------------------------------------------------- Cartesian Forces: Max 0.031018841 RMS 0.010988903 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 = 0.000017669 at pt 28 Maximum DWI gradient std dev = 0.006641439 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.77365 # 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 2.362311 -0.000373 0.322489 2 6 0 0.533952 0.730774 -0.915310 3 6 0 0.533904 -0.729951 -0.916110 4 1 0 2.198704 -0.000816 1.408274 5 1 0 0.317378 1.382532 -1.748629 6 1 0 0.316844 -1.381065 -1.749736 7 1 0 3.407902 -0.000439 -0.010773 8 8 0 1.711404 1.162472 -0.250064 9 8 0 1.710962 -1.162568 -0.250989 10 6 0 -0.632519 -0.684205 1.461694 11 6 0 -0.632039 0.682591 1.462328 12 6 0 -0.978267 1.342289 0.235761 13 6 0 -2.121553 0.772389 -0.577526 14 6 0 -2.122146 -0.771006 -0.578188 15 6 0 -0.979408 -1.342500 0.234651 16 1 0 -0.222646 -1.262118 2.283751 17 1 0 -0.221863 1.259469 2.284948 18 1 0 -0.871544 2.426734 0.188703 19 1 0 -3.086002 1.141616 -0.174527 20 1 0 -3.086907 -1.139822 -0.175535 21 1 0 -0.873086 -2.426892 0.186256 22 1 0 -2.070089 1.155833 -1.614580 23 1 0 -2.070946 -1.153605 -1.615568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.325858 0.000000 3 C 2.325829 1.460725 0.000000 4 H 1.098043 2.950536 2.950586 0.000000 5 H 3.222375 1.079867 2.280911 3.926713 0.000000 6 H 3.222477 2.281067 1.079813 3.926768 2.763597 7 H 1.097417 3.100395 3.100272 1.864364 3.805797 8 O 1.450416 1.419615 2.326239 2.083456 2.058502 9 O 1.450458 2.326246 1.419510 2.083438 3.265354 10 C 3.276342 3.002160 2.648883 2.913022 3.934447 11 C 3.275943 2.648588 3.001943 2.912572 3.420754 12 C 3.601350 1.996427 2.812053 3.643057 2.370257 13 C 4.638127 2.677226 3.069709 4.817247 2.773471 14 C 4.638475 3.069830 2.677775 4.817569 3.458170 15 C 3.602236 2.812674 1.997394 3.643886 3.611212 16 H 3.481459 3.844223 3.330868 2.867103 4.852411 17 H 3.480862 3.330529 3.843923 2.866360 4.071322 18 H 4.045561 2.463847 3.627748 4.099607 2.501429 19 H 5.588853 3.717743 4.142031 5.633696 3.757503 20 H 5.589306 4.142103 3.718429 5.634134 4.519519 21 H 4.046523 3.628231 2.464638 4.100618 4.435391 22 H 4.973451 2.729594 3.290110 5.357059 2.401949 23 H 4.973909 3.290401 2.730196 5.357467 3.486228 6 7 8 9 10 6 H 0.000000 7 H 3.805885 0.000000 8 O 3.265485 2.070683 0.000000 9 O 2.058531 2.070713 2.325040 0.000000 10 C 3.420553 4.354388 3.440102 2.941770 0.000000 11 C 3.934006 4.354042 2.941819 3.439436 1.366796 12 C 3.610563 4.593711 2.739104 3.707180 2.393560 13 C 3.457921 5.611893 3.866646 4.305677 2.915014 14 C 2.773692 5.612234 4.306055 3.866924 2.527379 15 C 2.370558 4.594546 3.708140 2.739765 1.435032 16 H 4.071144 4.476333 4.004923 3.189617 1.085245 17 H 4.851937 4.475812 3.189547 4.004129 2.150408 18 H 4.434990 4.923882 2.909036 4.443620 3.369805 19 H 4.519353 6.595596 4.798045 5.322215 3.468490 20 H 3.757901 6.596051 5.322584 4.798516 2.985318 21 H 2.501549 4.924770 4.444491 2.909811 2.172918 22 H 3.485910 5.823878 4.020154 4.640120 3.862099 23 H 2.402348 5.824340 4.640580 4.020570 3.429133 11 12 13 14 15 11 C 0.000000 12 C 1.435111 0.000000 13 C 2.527394 1.514372 0.000000 14 C 2.914973 2.537122 1.543395 0.000000 15 C 2.393501 2.684789 2.537101 1.514320 0.000000 16 H 2.150402 3.398259 3.991487 3.469869 2.185855 17 H 1.085235 2.185903 3.469845 3.991423 3.398210 18 H 2.172906 1.090700 2.210540 3.518191 3.771057 19 H 2.985286 2.156653 1.108556 2.179468 3.282681 20 H 3.468452 3.282743 2.179462 1.108566 2.156590 21 H 3.369769 3.770973 3.518157 2.210539 1.090666 22 H 3.429185 2.156526 1.106869 2.188499 3.294072 23 H 3.862061 3.294063 2.188503 1.106870 2.156490 16 17 18 19 20 16 H 0.000000 17 H 2.521588 0.000000 18 H 4.291611 2.485727 0.000000 19 H 4.474358 3.777062 2.585979 0.000000 20 H 3.777173 4.474265 4.214359 2.281438 0.000000 21 H 2.485811 4.291603 4.853627 4.214429 2.586202 22 H 4.945353 4.316595 2.510683 1.762394 2.893925 23 H 4.316559 4.945307 4.184828 2.893955 1.762402 21 22 23 21 H 0.000000 22 H 4.184704 0.000000 23 H 2.510517 2.309438 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): 1.9667481 1.0927725 1.0036315 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 382.6960050570 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000006 0.000000 -0.000112 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.250542229535E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=4.00D-04 Max=5.14D-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=6.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-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=5.33D-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 -0.003103474 0.000000215 -0.001270958 2 6 -0.036735331 0.020575395 0.031606763 3 6 -0.036741963 -0.020597221 0.031581900 4 1 -0.000044281 -0.000000186 -0.000055273 5 1 0.003342327 -0.002413385 -0.002664312 6 1 0.003346191 0.002416118 -0.002668478 7 1 -0.000263305 0.000000324 -0.000190898 8 8 -0.000617252 -0.001821682 -0.002362979 9 8 -0.000609015 0.001818613 -0.002366989 10 6 0.003725028 0.009906962 0.008215005 11 6 0.003720378 -0.009910205 0.008199185 12 6 0.037040133 -0.010703085 -0.036101604 13 6 -0.001680167 0.000168044 0.000206259 14 6 -0.001678723 -0.000166707 0.000202759 15 6 0.037037749 0.010724920 -0.036079795 16 1 -0.003054799 -0.000769707 0.001065021 17 1 -0.003053691 0.000771760 0.001064396 18 1 0.000138647 -0.000308932 0.000090822 19 1 0.000536898 0.000330538 0.000877277 20 1 0.000536030 -0.000332167 0.000874650 21 1 0.000141983 0.000309120 0.000089567 22 1 -0.000992861 -0.000178847 -0.000156028 23 1 -0.000990501 0.000180113 -0.000156293 ------------------------------------------------------------------- Cartesian Forces: Max 0.037040133 RMS 0.012961139 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 = 0.000015458 at pt 45 Maximum DWI gradient std dev = 0.004609753 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.03151 # 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 2.361144 -0.000373 0.322025 2 6 0 0.520893 0.737782 -0.904016 3 6 0 0.520841 -0.736967 -0.904824 4 1 0 2.198493 -0.000817 1.408035 5 1 0 0.330747 1.372460 -1.759444 6 1 0 0.330230 -1.370981 -1.760568 7 1 0 3.406720 -0.000437 -0.011612 8 8 0 1.711168 1.161973 -0.250693 9 8 0 1.710729 -1.162069 -0.251618 10 6 0 -0.631256 -0.681028 1.464397 11 6 0 -0.630778 0.679412 1.465026 12 6 0 -0.964954 1.338398 0.223070 13 6 0 -2.122053 0.772431 -0.577477 14 6 0 -2.122646 -0.771048 -0.578141 15 6 0 -0.966094 -1.338602 0.221967 16 1 0 -0.235776 -1.265516 2.288286 17 1 0 -0.234988 1.262876 2.289480 18 1 0 -0.870674 2.425366 0.188806 19 1 0 -3.083436 1.143138 -0.170466 20 1 0 -3.084344 -1.141351 -0.171485 21 1 0 -0.872202 -2.425522 0.186354 22 1 0 -2.074504 1.155078 -1.615242 23 1 0 -2.075351 -1.152845 -1.616232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.331218 0.000000 3 C 2.331190 1.474750 0.000000 4 H 1.098123 2.950501 2.950551 0.000000 5 H 3.215540 1.082001 2.283899 3.925212 0.000000 6 H 3.215645 2.284057 1.081945 3.925278 2.743441 7 H 1.097517 3.109558 3.109438 1.864192 3.794914 8 O 1.449663 1.422507 2.334682 2.083493 2.055772 9 O 1.449705 2.334688 1.422400 2.083476 3.256029 10 C 3.274563 2.991630 2.635084 2.910901 3.941499 11 C 3.274165 2.634789 2.991412 2.910453 3.435411 12 C 3.586786 1.959287 2.790497 3.633874 2.368620 13 C 4.637390 2.663267 3.061099 4.817395 2.788065 14 C 4.637738 3.061219 2.663814 4.817717 3.465435 15 C 3.587671 2.791118 1.960255 3.634700 3.599672 16 H 3.494391 3.844028 3.323821 2.880968 4.864564 17 H 3.493791 3.323476 3.843725 2.880225 4.089724 18 H 4.043094 2.445129 3.623906 4.097886 2.519465 19 H 5.585124 3.700485 4.130967 5.630193 3.772808 20 H 5.585582 4.131038 3.701172 5.630637 4.528102 21 H 4.044042 3.624378 2.445905 4.098886 4.433721 22 H 4.976248 2.723245 3.289429 5.360486 2.419355 23 H 4.976698 3.289712 2.723833 5.360887 3.490985 6 7 8 9 10 6 H 0.000000 7 H 3.795001 0.000000 8 O 3.256159 2.069602 0.000000 9 O 2.055809 2.069632 2.324042 0.000000 10 C 3.435243 4.352822 3.438770 2.942959 0.000000 11 C 3.941080 4.352476 2.943003 3.438107 1.360440 12 C 3.599036 4.578110 2.723455 3.692824 2.393811 13 C 3.465201 5.611137 3.866797 4.305658 2.916208 14 C 2.788307 5.611478 4.306033 3.867076 2.530674 15 C 2.368956 4.578947 3.693781 2.724120 1.445044 16 H 4.089585 4.489737 4.016181 3.201671 1.084815 17 H 4.864110 4.489212 3.201590 4.015389 2.148616 18 H 4.433338 4.921462 2.907788 4.441543 3.366621 19 H 4.527950 6.592050 4.795312 5.320205 3.466056 20 H 3.773226 6.592508 5.320575 4.795787 2.984233 21 H 2.519604 4.922337 4.442402 2.908550 2.175939 22 H 3.490679 5.826720 4.024097 4.642912 3.865027 23 H 2.419760 5.827174 4.643362 4.024507 3.434865 11 12 13 14 15 11 C 0.000000 12 C 1.445127 0.000000 13 C 2.530687 1.516599 0.000000 14 C 2.916169 2.536130 1.543480 0.000000 15 C 2.393745 2.677000 2.536102 1.516543 0.000000 16 H 2.148611 3.402527 3.990472 3.467157 2.192802 17 H 1.084805 2.192853 3.467130 3.990407 3.402471 18 H 2.175923 1.091587 2.210279 3.517485 3.765323 19 H 2.984193 2.163553 1.107853 2.180235 3.285752 20 H 3.466026 3.285825 2.180229 1.107862 2.163491 21 H 3.366587 3.765242 3.517453 2.210282 1.091550 22 H 3.434917 2.155017 1.107084 2.188118 3.289734 23 H 3.864985 3.289727 2.188122 1.107085 2.154978 16 17 18 19 20 16 H 0.000000 17 H 2.528393 0.000000 18 H 4.293428 2.483608 0.000000 19 H 4.467241 3.765545 2.582537 0.000000 20 H 3.765664 4.467156 4.213267 2.284490 0.000000 21 H 2.483701 4.293421 4.850889 4.213337 2.582773 22 H 4.947497 4.317672 2.513449 1.762232 2.894443 23 H 4.317637 4.947446 4.184854 2.894479 1.762241 21 22 23 21 H 0.000000 22 H 4.184732 0.000000 23 H 2.513283 2.307923 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): 1.9704343 1.0959172 1.0060880 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 382.8737383644 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000033 0.000000 -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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.337499374226E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.02D-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=3.54D-04 Max=4.45D-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=5.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.25D-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=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-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 -0.003827137 -0.000000239 -0.001479328 2 6 -0.040433741 0.020799200 0.034896488 3 6 -0.040449069 -0.020827003 0.034875797 4 1 -0.000060773 -0.000000177 -0.000063560 5 1 0.003303689 -0.002752534 -0.002424613 6 1 0.003308778 0.002755431 -0.002428884 7 1 -0.000323886 0.000000303 -0.000226706 8 8 -0.001306776 -0.002108267 -0.002596647 9 8 -0.001297613 0.002105250 -0.002600254 10 6 0.003718120 0.008406442 0.007612859 11 6 0.003715955 -0.008408253 0.007596326 12 6 0.041692464 -0.012332549 -0.038707140 13 6 -0.001228764 0.000088868 0.000057340 14 6 -0.001227075 -0.000087351 0.000053944 15 6 0.041699406 0.012358714 -0.038689661 16 1 -0.003492356 -0.000889232 0.001127350 17 1 -0.003490878 0.000891623 0.001126581 18 1 0.000301248 -0.000422698 -0.000042493 19 1 0.000757978 0.000426724 0.001150726 20 1 0.000757123 -0.000428775 0.001148122 21 1 0.000305222 0.000423066 -0.000044028 22 1 -0.001212124 -0.000196928 -0.000170972 23 1 -0.001209788 0.000198385 -0.000171244 ------------------------------------------------------------------- Cartesian Forces: Max 0.041699406 RMS 0.014123725 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 = 0.000011430 at pt 45 Maximum DWI gradient std dev = 0.003373454 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.28937 # 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 2.359826 -0.000373 0.321529 2 6 0 0.507705 0.744266 -0.892573 3 6 0 0.507647 -0.743461 -0.893386 4 1 0 2.198229 -0.000818 1.407782 5 1 0 0.342733 1.361891 -1.768292 6 1 0 0.342237 -1.360401 -1.769433 7 1 0 3.405388 -0.000436 -0.012527 8 8 0 1.710764 1.161444 -0.251327 9 8 0 1.710326 -1.161540 -0.252253 10 6 0 -0.630103 -0.678581 1.466661 11 6 0 -0.629625 0.676966 1.467284 12 6 0 -0.951204 1.334288 0.210579 13 6 0 -2.122340 0.772445 -0.577482 14 6 0 -2.122932 -0.771061 -0.578147 15 6 0 -0.952340 -1.334483 0.209481 16 1 0 -0.249562 -1.269092 2.292648 17 1 0 -0.248767 1.266461 2.293839 18 1 0 -0.869176 2.423641 0.188336 19 1 0 -3.080169 1.144907 -0.165610 20 1 0 -3.081080 -1.143129 -0.166638 21 1 0 -0.870687 -2.423795 0.185877 22 1 0 -2.079442 1.154338 -1.615898 23 1 0 -2.080280 -1.152099 -1.616888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.336426 0.000000 3 C 2.336400 1.487727 0.000000 4 H 1.098207 2.950365 2.950417 0.000000 5 H 3.208081 1.084233 2.285861 3.922663 0.000000 6 H 3.208187 2.286020 1.084175 3.922738 2.722293 7 H 1.097630 3.118594 3.118477 1.864004 3.783979 8 O 1.448884 1.425687 2.342731 2.083534 2.052528 9 O 1.448926 2.342735 1.425581 2.083517 3.245981 10 C 3.272762 2.980786 2.620783 2.909002 3.946499 11 C 3.272364 2.620491 2.980564 2.908555 3.447254 12 C 3.571632 1.921845 2.768398 3.624187 2.364523 13 C 4.636301 2.649003 3.051983 4.817316 2.800368 14 C 4.636648 3.052103 2.649544 4.817637 3.470654 15 C 3.572513 2.769016 1.922807 3.625007 3.585977 16 H 3.507686 3.843526 3.316695 2.895373 4.874845 17 H 3.507083 3.316347 3.843221 2.894629 4.106079 18 H 4.039807 2.425792 3.618881 4.095610 2.534646 19 H 5.580548 3.682638 4.119224 5.625809 3.785753 20 H 5.581009 4.119298 3.683322 5.626258 4.534635 21 H 4.040742 3.619342 2.426549 4.096599 4.429739 22 H 4.979366 2.717478 3.288874 5.364279 2.435823 23 H 4.979807 3.289149 2.718052 5.364673 3.494862 6 7 8 9 10 6 H 0.000000 7 H 3.784061 0.000000 8 O 3.246108 2.068512 0.000000 9 O 2.052571 2.068542 2.322984 0.000000 10 C 3.447119 4.351214 3.437561 2.943726 0.000000 11 C 3.946102 4.350867 2.943767 3.436901 1.355548 12 C 3.585358 4.561925 2.707269 3.677923 2.394262 13 C 3.470435 5.610017 3.866573 4.305277 2.917322 14 C 2.800633 5.610358 4.305649 3.866853 2.533443 15 C 2.364890 4.562758 3.678874 2.707933 1.454147 16 H 4.105980 4.503551 4.027677 3.213915 1.084329 17 H 4.874410 4.503020 3.213822 4.026887 2.147750 18 H 4.429375 4.918169 2.905604 4.438635 3.363786 19 H 4.534499 6.587692 4.791727 5.317523 3.462981 20 H 3.786193 6.588153 5.317894 4.792207 2.981737 21 H 2.534804 4.919029 4.439479 2.906351 2.178086 22 H 3.494569 5.829893 4.028369 4.645983 3.868119 23 H 2.436237 5.830339 4.646423 4.028774 3.440277 11 12 13 14 15 11 C 0.000000 12 C 1.454233 0.000000 13 C 2.533453 1.519299 0.000000 14 C 2.917283 2.535258 1.543506 0.000000 15 C 2.394189 2.668772 2.535223 1.519239 0.000000 16 H 2.147746 3.406597 3.989088 3.463960 2.199491 17 H 1.084320 2.199543 3.463930 3.989022 3.406533 18 H 2.178065 1.092663 2.209830 3.516465 3.759103 19 H 2.981690 2.170225 1.107159 2.181151 3.288726 20 H 3.462958 3.288809 2.181146 1.107168 2.170165 21 H 3.363753 3.759028 3.516434 2.209838 1.092624 22 H 3.440329 2.154373 1.107244 2.187688 3.285817 23 H 3.868074 3.285814 2.187693 1.107245 2.154330 16 17 18 19 20 16 H 0.000000 17 H 2.535553 0.000000 18 H 4.295152 2.481354 0.000000 19 H 4.459009 3.752399 2.578552 0.000000 20 H 3.752526 4.458931 4.211933 2.288036 0.000000 21 H 2.481456 4.295146 4.847438 4.212005 2.578800 22 H 4.949566 4.318563 2.516174 1.762066 2.895166 23 H 4.318529 4.949511 4.184677 2.895206 1.762075 21 22 23 21 H 0.000000 22 H 4.184557 0.000000 23 H 2.516007 2.306437 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): 1.9745342 1.0993080 1.0086941 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 383.0823761610 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000064 0.000000 -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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.429823056725E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=3.75D-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=3.28D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.77D-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=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-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 -0.004476286 -0.000000737 -0.001638119 2 6 -0.042359210 0.019960571 0.036759819 3 6 -0.042384790 -0.019994539 0.036746252 4 1 -0.000079273 -0.000000153 -0.000070267 5 1 0.003029496 -0.002958682 -0.002014188 6 1 0.003035299 0.002961701 -0.002018141 7 1 -0.000379382 0.000000269 -0.000256457 8 8 -0.002140322 -0.002324244 -0.002717819 9 8 -0.002130497 0.002321074 -0.002720840 10 6 0.003528414 0.006707089 0.006543478 11 6 0.003528515 -0.006706935 0.006527209 12 6 0.044674335 -0.013470545 -0.039631826 13 6 -0.000543623 0.000001368 -0.000099078 14 6 -0.000541423 0.000000228 -0.000102414 15 6 0.044693661 0.013501100 -0.039621648 16 1 -0.003807835 -0.000968046 0.001117847 17 1 -0.003806008 0.000970734 0.001116986 18 1 0.000492930 -0.000529706 -0.000206459 19 1 0.000984354 0.000505803 0.001417609 20 1 0.000983609 -0.000508308 0.001415121 21 1 0.000497338 0.000530316 -0.000208131 22 1 -0.001400758 -0.000194003 -0.000169311 23 1 -0.001398545 0.000195647 -0.000169625 ------------------------------------------------------------------- Cartesian Forces: Max 0.044693661 RMS 0.014712590 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 = 0.000008362 at pt 45 Maximum DWI gradient std dev = 0.002542237 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.54724 # 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 2.358350 -0.000374 0.321003 2 6 0 0.494456 0.750234 -0.881007 3 6 0 0.494388 -0.749440 -0.881823 4 1 0 2.197899 -0.000818 1.407514 5 1 0 0.353147 1.350991 -1.775217 6 1 0 0.352672 -1.349491 -1.776372 7 1 0 3.403892 -0.000435 -0.013520 8 8 0 1.710164 1.160884 -0.251963 9 8 0 1.709729 -1.160982 -0.252890 10 6 0 -0.629054 -0.676715 1.468499 11 6 0 -0.628576 0.675100 1.469118 12 6 0 -0.937075 1.329995 0.198294 13 6 0 -2.122383 0.772431 -0.577533 14 6 0 -2.122975 -0.771047 -0.578199 15 6 0 -0.938203 -1.330179 0.197197 16 1 0 -0.264001 -1.272809 2.296772 17 1 0 -0.263198 1.270189 2.297959 18 1 0 -0.866985 2.421584 0.187255 19 1 0 -3.076158 1.146888 -0.159914 20 1 0 -3.077072 -1.145120 -0.160950 21 1 0 -0.868479 -2.421735 0.184790 22 1 0 -2.084896 1.153662 -1.616507 23 1 0 -2.085727 -1.151416 -1.617499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.341440 0.000000 3 C 2.341419 1.499675 0.000000 4 H 1.098295 2.950106 2.950160 0.000000 5 H 3.200182 1.086503 2.286901 3.919219 0.000000 6 H 3.200288 2.287057 1.086445 3.919300 2.700482 7 H 1.097754 3.127435 3.127326 1.863802 3.773191 8 O 1.448087 1.429081 2.350356 2.083579 2.048887 9 O 1.448128 2.350354 1.428977 2.083563 3.235398 10 C 3.270897 2.969619 2.606036 2.907270 3.949430 11 C 3.270498 2.605750 2.969391 2.906823 3.456344 12 C 3.555948 1.884222 2.745868 3.614047 2.357935 13 C 4.634821 2.634471 3.042397 4.816966 2.810236 14 C 4.635167 3.042521 2.635004 4.817287 3.473770 15 C 3.556820 2.746480 1.885168 3.614858 3.570248 16 H 3.521289 3.842686 3.309461 2.910273 4.883266 17 H 3.520682 3.309111 3.842376 2.909527 4.120336 18 H 4.035660 2.405850 3.612708 4.092747 2.546799 19 H 5.575067 3.664232 4.106826 5.620475 3.796181 20 H 5.575530 4.106904 3.664908 5.620927 4.539034 21 H 4.036579 3.613157 2.406583 4.093723 4.423512 22 H 4.982789 2.712337 3.288506 5.368414 2.451159 23 H 4.983223 3.288775 2.712895 5.368802 3.497860 6 7 8 9 10 6 H 0.000000 7 H 3.773266 0.000000 8 O 3.235520 2.067421 0.000000 9 O 2.048935 2.067451 2.321866 0.000000 10 C 3.456241 4.349527 3.436379 2.944079 0.000000 11 C 3.949053 4.349179 2.944114 3.435721 1.351814 12 C 3.569649 4.545206 2.690576 3.662527 2.394824 13 C 3.473567 5.608489 3.865916 4.304482 2.918270 14 C 2.810524 5.608828 4.304850 3.866199 2.535679 15 C 2.358327 4.546032 3.663466 2.691236 1.462462 16 H 4.120275 4.517723 4.039336 3.226281 1.083803 17 H 4.882847 4.517186 3.226175 4.038547 2.147624 18 H 4.423166 4.913947 2.902408 4.434857 3.361198 19 H 4.538912 6.582463 4.787227 5.314097 3.459129 20 H 3.796643 6.582927 5.314467 4.787710 2.977801 21 H 2.546974 4.914791 4.435686 2.903140 2.179525 22 H 3.497580 5.833378 4.032929 4.649323 3.871307 23 H 2.451584 5.833817 4.649754 4.033328 3.445377 11 12 13 14 15 11 C 0.000000 12 C 1.462550 0.000000 13 C 2.535688 1.522413 0.000000 14 C 2.918231 2.534497 1.543479 0.000000 15 C 2.394743 2.660174 2.534455 1.522351 0.000000 16 H 2.147621 3.410458 3.987257 3.460203 2.205913 17 H 1.083794 2.205964 3.460171 3.987191 3.410387 18 H 2.179500 1.093893 2.209215 3.515156 3.752452 19 H 2.977748 2.176584 1.106485 2.182200 3.291541 20 H 3.459112 3.291632 2.182195 1.106494 2.176529 21 H 3.361166 3.752382 3.515126 2.209227 1.093851 22 H 3.445428 2.154552 1.107344 2.187244 3.282361 23 H 3.871260 3.282363 2.187250 1.107345 2.154505 16 17 18 19 20 16 H 0.000000 17 H 2.542998 0.000000 18 H 4.296765 2.478980 0.000000 19 H 4.449547 3.737524 2.574067 0.000000 20 H 3.737656 4.449476 4.210358 2.292009 0.000000 21 H 2.479091 4.296760 4.843320 4.210432 2.574328 22 H 4.951482 4.319168 2.518828 1.761905 2.896111 23 H 4.319137 4.951423 4.184352 2.896154 1.761913 21 22 23 21 H 0.000000 22 H 4.184233 0.000000 23 H 2.518661 2.305078 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): 1.9790579 1.1029532 1.0114607 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 383.3232217383 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000096 0.000000 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.524385742946E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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=3.05D-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=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-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 -0.005047584 -0.000001263 -0.001751818 2 6 -0.042870662 0.018525427 0.037492170 3 6 -0.042907437 -0.018565583 0.037487785 4 1 -0.000099696 -0.000000115 -0.000075688 5 1 0.002612307 -0.003047945 -0.001541363 6 1 0.002618293 0.003050926 -0.001544609 7 1 -0.000429820 0.000000210 -0.000281285 8 8 -0.003057005 -0.002477824 -0.002753139 9 8 -0.003046943 0.002474252 -0.002755440 10 6 0.003239779 0.005164238 0.005281038 11 6 0.003241609 -0.005161916 0.005265800 12 6 0.046248088 -0.014127785 -0.039369763 13 6 0.000287013 -0.000081103 -0.000230520 14 6 0.000290169 0.000082705 -0.000233878 15 6 0.046282145 0.014163072 -0.039369264 16 1 -0.004026479 -0.001012085 0.001056475 17 1 -0.004024332 0.001015020 0.001055598 18 1 0.000693070 -0.000617472 -0.000376903 19 1 0.001202837 0.000563000 0.001664814 20 1 0.001202328 -0.000565979 0.001662560 21 1 0.000697798 0.000618400 -0.000378660 22 1 -0.001553734 -0.000172392 -0.000151762 23 1 -0.001551745 0.000174211 -0.000152148 ------------------------------------------------------------------- Cartesian Forces: Max 0.046282145 RMS 0.014868357 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 = 0.000006538 at pt 45 Maximum DWI gradient std dev = 0.002016551 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 1.80511 # 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 2.356706 -0.000374 0.320447 2 6 0 0.481210 0.755712 -0.869347 3 6 0 0.481129 -0.754932 -0.870162 4 1 0 2.197489 -0.000818 1.407228 5 1 0 0.361892 1.339893 -1.780352 6 1 0 0.361439 -1.338382 -1.781519 7 1 0 3.402216 -0.000435 -0.014600 8 8 0 1.709344 1.160295 -0.252601 9 8 0 1.708912 -1.160394 -0.253528 10 6 0 -0.628103 -0.675291 1.469937 11 6 0 -0.627624 0.673677 1.470551 12 6 0 -0.922624 1.325561 0.186215 13 6 0 -2.122154 0.772394 -0.577618 14 6 0 -2.122744 -0.771009 -0.578285 15 6 0 -0.923739 -1.325733 0.185117 16 1 0 -0.279123 -1.276643 2.300608 17 1 0 -0.278312 1.274034 2.301792 18 1 0 -0.864059 2.419237 0.185559 19 1 0 -3.071366 1.149043 -0.153341 20 1 0 -3.072281 -1.147287 -0.154385 21 1 0 -0.865535 -2.419384 0.183087 22 1 0 -2.090858 1.153094 -1.617031 23 1 0 -2.091683 -1.150841 -1.618024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346223 0.000000 3 C 2.346209 1.510644 0.000000 4 H 1.098382 2.949703 2.949760 0.000000 5 H 3.192015 1.088777 2.287128 3.915047 0.000000 6 H 3.192118 2.287277 1.088720 3.915133 2.678276 7 H 1.097884 3.136021 3.135921 1.863589 3.762703 8 O 1.447278 1.432612 2.357539 2.083627 2.044971 9 O 1.447318 2.357530 1.432511 2.083611 3.224451 10 C 3.268933 2.958140 2.590908 2.905652 3.950371 11 C 3.268533 2.590630 2.957904 2.905205 3.462854 12 C 3.539791 1.846534 2.723032 3.603506 2.348952 13 C 4.632913 2.619712 3.032390 4.816304 2.817643 14 C 4.633257 3.032519 2.620231 4.816624 3.474808 15 C 3.540651 2.723635 1.847453 3.604305 3.552672 16 H 3.535179 3.841508 3.302113 2.925656 4.889928 17 H 3.534567 3.301765 3.841191 2.924907 4.132565 18 H 4.030637 2.385349 3.605472 4.089281 2.555923 19 H 5.568627 3.645295 4.093798 5.614124 3.804058 20 H 5.569091 4.093883 3.645958 5.614579 4.541297 21 H 4.031540 3.605909 2.386051 4.090244 4.415183 22 H 4.986496 2.707855 3.288388 5.372856 2.465269 23 H 4.986923 3.288653 2.708395 5.373239 3.500019 6 7 8 9 10 6 H 0.000000 7 H 3.762769 0.000000 8 O 3.224566 2.066338 0.000000 9 O 2.045022 2.066367 2.320689 0.000000 10 C 3.462780 4.347729 3.435138 2.944027 0.000000 11 C 3.950011 4.347380 2.944057 3.434482 1.348969 12 C 3.552096 4.528005 2.673411 3.646686 2.395431 13 C 3.474621 5.606507 3.864775 4.303228 2.918983 14 C 2.817952 5.606845 4.303593 3.865058 2.537386 15 C 2.349361 4.528818 3.647610 2.674060 1.470114 16 H 4.132540 4.532235 4.051116 3.238735 1.083248 17 H 4.889522 4.531691 3.238616 4.050328 2.148070 18 H 4.414855 4.908765 2.898158 4.430206 3.358780 19 H 4.541189 6.576307 4.781754 5.309858 3.454383 20 H 3.804539 6.576772 5.310228 4.782239 2.972408 21 H 2.556112 4.909592 4.431019 2.898873 2.180416 22 H 3.499753 5.837147 4.037730 4.652915 3.874534 23 H 2.465706 5.837579 4.653336 4.038125 3.450176 11 12 13 14 15 11 C 0.000000 12 C 1.470202 0.000000 13 C 2.537393 1.525879 0.000000 14 C 2.918944 2.533842 1.543403 0.000000 15 C 2.395342 2.651294 2.533792 1.525816 0.000000 16 H 2.148068 3.414120 3.984909 3.455811 2.212067 17 H 1.083240 2.212116 3.455777 3.984843 3.414041 18 H 2.180386 1.095244 2.208469 3.513605 3.745445 19 H 2.972351 2.182556 1.105839 2.183360 3.294142 20 H 3.454371 3.294239 2.183356 1.105847 2.182508 21 H 3.358749 3.745381 3.513575 2.208484 1.095201 22 H 3.450226 2.155508 1.107380 2.186820 3.279403 23 H 3.874484 3.279412 2.186825 1.107382 2.155458 16 17 18 19 20 16 H 0.000000 17 H 2.550678 0.000000 18 H 4.298268 2.476495 0.000000 19 H 4.438743 3.720813 2.569135 0.000000 20 H 3.720948 4.438678 4.208551 2.296330 0.000000 21 H 2.476616 4.298264 4.838622 4.208628 2.569406 22 H 4.953171 4.319389 2.521406 1.761761 2.897288 23 H 4.319360 4.953109 4.183949 2.897334 1.761768 21 22 23 21 H 0.000000 22 H 4.183831 0.000000 23 H 2.521238 2.303935 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): 1.9839918 1.1068573 1.0143953 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 383.5966353873 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000130 0.000000 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.618759068436E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9983 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=7.81D-09 Max=5.56D-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 -0.005539750 -0.000001820 -0.001824838 2 6 -0.042180270 0.016750821 0.037251033 3 6 -0.042228669 -0.016797008 0.037257294 4 1 -0.000121828 -0.000000066 -0.000080024 5 1 0.002122891 -0.003039419 -0.001075042 6 1 0.002128574 0.003042143 -0.001077275 7 1 -0.000475124 0.000000124 -0.000301916 8 8 -0.004003974 -0.002572275 -0.002720286 9 8 -0.003994198 0.002568026 -0.002721754 10 6 0.002894240 0.003889551 0.003979152 11 6 0.002897116 -0.003885016 0.003965657 12 6 0.046564328 -0.014311059 -0.038182102 13 6 0.001196032 -0.000151543 -0.000319189 14 6 0.001200701 0.000153116 -0.000322680 15 6 0.046614807 0.014351478 -0.038193147 16 1 -0.004164042 -0.001026417 0.000958493 17 1 -0.004161614 0.001029533 0.000957693 18 1 0.000885928 -0.000677961 -0.000536356 19 1 0.001403933 0.000596216 0.001882679 20 1 0.001403809 -0.000599681 0.001880794 21 1 0.000890919 0.000679286 -0.000538198 22 1 -0.001667740 -0.000135516 -0.000119754 23 1 -0.001666068 0.000137487 -0.000120236 ------------------------------------------------------------------- Cartesian Forces: Max 0.046614807 RMS 0.014662572 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= -0.0010573307 Current lowest Hessian eigenvalue = 0.0005782070 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005586 at pt 67 Maximum DWI gradient std dev = 0.001685224 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.06298 # 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 2.354877 -0.000375 0.319861 2 6 0 0.468029 0.760727 -0.857622 3 6 0 0.467931 -0.759962 -0.858434 4 1 0 2.196982 -0.000819 1.406921 5 1 0 0.368952 1.328683 -1.783886 6 1 0 0.368519 -1.327163 -1.785060 7 1 0 3.400339 -0.000434 -0.015776 8 8 0 1.708279 1.159676 -0.253239 9 8 0 1.707849 -1.159776 -0.254167 10 6 0 -0.627245 -0.674201 1.470999 11 6 0 -0.626765 0.672588 1.471609 12 6 0 -0.907902 1.321032 0.174346 13 6 0 -2.121624 0.772336 -0.577725 14 6 0 -2.122212 -0.770950 -0.578393 15 6 0 -0.908998 -1.321191 0.173242 16 1 0 -0.295000 -1.280581 2.304123 17 1 0 -0.294179 1.277984 2.305304 18 1 0 -0.860363 2.416654 0.183259 19 1 0 -3.065746 1.151332 -0.145844 20 1 0 -3.066660 -1.149590 -0.146894 21 1 0 -0.861820 -2.416795 0.180780 22 1 0 -2.097323 1.152676 -1.617426 23 1 0 -2.098141 -1.150415 -1.618422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.350731 0.000000 3 C 2.350727 1.520690 0.000000 4 H 1.098468 2.949133 2.949195 0.000000 5 H 3.183715 1.091034 2.286634 3.910309 0.000000 6 H 3.183814 2.286772 1.090979 3.910397 2.655846 7 H 1.098017 3.144282 3.144196 1.863366 3.752608 8 O 1.446461 1.436196 2.364262 2.083677 2.040892 9 O 1.446500 2.364243 1.436101 2.083662 3.213271 10 C 3.266835 2.946374 2.575465 2.904102 3.949459 11 C 3.266434 2.575201 2.946126 2.903654 3.467010 12 C 3.523211 1.808891 2.700016 3.592608 2.337753 13 C 4.630529 2.604761 3.022007 4.815282 2.822643 14 C 4.630872 3.022144 2.605261 4.815601 3.473841 15 C 3.524051 2.700605 1.809770 3.593391 3.533460 16 H 3.549376 3.840024 3.294673 2.941553 4.894988 17 H 3.548758 3.294331 3.839697 2.940801 4.142920 18 H 4.024731 2.364350 3.597274 4.085203 2.562139 19 H 5.561157 3.625847 4.080160 5.606678 3.809434 20 H 5.561621 4.080254 3.626491 5.607134 4.541477 21 H 4.025614 3.597697 2.365015 4.086152 4.404920 22 H 4.990460 2.704063 3.288583 5.377572 2.478144 23 H 4.990882 3.288846 2.704582 5.377951 3.501408 6 7 8 9 10 6 H 0.000000 7 H 3.752666 0.000000 8 O 3.213378 2.065262 0.000000 9 O 2.040945 2.065290 2.319452 0.000000 10 C 3.466962 4.345790 3.433770 2.943577 0.000000 11 C 3.949112 4.345439 2.943601 3.433116 1.346789 12 C 3.532911 4.510361 2.655799 3.630452 2.396045 13 C 3.473667 5.604019 3.863092 4.301466 2.919401 14 C 2.822970 5.604355 4.301826 3.863376 2.538562 15 C 2.338169 4.511154 3.631354 2.656431 1.477211 16 H 4.142927 4.547112 4.063014 3.251283 1.082673 17 H 4.894592 4.546562 3.251151 4.062226 2.148958 18 H 4.404611 4.902602 2.892827 4.424692 3.356486 19 H 4.541381 6.569150 4.775241 5.304730 3.448628 20 H 3.809932 6.569614 5.305098 4.775725 2.965522 21 H 2.562335 4.903410 4.425486 2.893523 2.180900 22 H 3.501154 5.841167 4.042730 4.656742 3.877754 23 H 2.478593 5.841593 4.657154 4.043123 3.454683 11 12 13 14 15 11 C 0.000000 12 C 1.477297 0.000000 13 C 2.538567 1.529641 0.000000 14 C 2.919362 2.533290 1.543286 0.000000 15 C 2.395948 2.642223 2.533232 1.529578 0.000000 16 H 2.148957 3.417600 3.981968 3.450700 2.217948 17 H 1.082665 2.217992 3.450665 3.981902 3.417513 18 H 2.180866 1.096689 2.207636 3.511865 3.738174 19 H 2.965464 2.188061 1.105227 2.184611 3.296475 20 H 3.448619 3.296575 2.184607 1.105234 2.188022 21 H 3.356453 3.738117 3.511835 2.207654 1.096645 22 H 3.454730 2.157201 1.107352 2.186446 3.276984 23 H 3.877703 3.277001 2.186452 1.107353 2.157148 16 17 18 19 20 16 H 0.000000 17 H 2.558565 0.000000 18 H 4.299679 2.473906 0.000000 19 H 4.426463 3.702128 2.563798 0.000000 20 H 3.702262 4.426403 4.206524 2.300922 0.000000 21 H 2.474036 4.299675 4.833449 4.206602 2.564079 22 H 4.954559 4.319125 2.523921 1.761647 2.898708 23 H 4.319099 4.954495 4.183554 2.898755 1.761653 21 22 23 21 H 0.000000 22 H 4.183435 0.000000 23 H 2.523754 2.303091 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): 1.9893088 1.1110265 1.0175058 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 383.9026527522 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000164 0.000000 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.710844153853E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-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=5.63D-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 -0.005950152 -0.000002444 -0.001860343 2 6 -0.040395817 0.014765504 0.036098369 3 6 -0.040455703 -0.014817287 0.036116170 4 1 -0.000145398 -0.000000005 -0.000083387 5 1 0.001613965 -0.002950954 -0.000657338 6 1 0.001618958 0.002953196 -0.000658362 7 1 -0.000514890 0.000000011 -0.000318561 8 8 -0.004932645 -0.002606940 -0.002630123 9 8 -0.004923668 0.002601708 -0.002630622 10 6 0.002509106 0.002882414 0.002723055 11 6 0.002512291 -0.002875705 0.002711991 12 6 0.045689217 -0.014017737 -0.036186132 13 6 0.002130647 -0.000206082 -0.000354684 14 6 0.002137458 0.000207631 -0.000358459 15 6 0.045757007 0.014063558 -0.036209953 16 1 -0.004228658 -0.001014676 0.000835638 17 1 -0.004225998 0.001017893 0.000835036 18 1 0.001059147 -0.000705735 -0.000672396 19 1 0.001579665 0.000604508 0.002063249 20 1 0.001580096 -0.000608463 0.002061868 21 1 0.001064385 0.000707513 -0.000674356 22 1 -0.001740143 -0.000086987 -0.000075036 23 1 -0.001738871 0.000089079 -0.000075620 ------------------------------------------------------------------- Cartesian Forces: Max 0.045757007 RMS 0.014124422 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 = 0.000005276 at pt 29 Maximum DWI gradient std dev = 0.001486951 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.32086 # 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 2.352837 -0.000376 0.319240 2 6 0 0.454976 0.765299 -0.845865 3 6 0 0.454856 -0.764552 -0.846669 4 1 0 2.196354 -0.000818 1.406588 5 1 0 0.374362 1.317392 -1.786036 6 1 0 0.373947 -1.315865 -1.787212 7 1 0 3.398225 -0.000435 -0.017068 8 8 0 1.706937 1.159027 -0.253880 9 8 0 1.706509 -1.159128 -0.254808 10 6 0 -0.626481 -0.673358 1.471706 11 6 0 -0.626000 0.671748 1.472313 12 6 0 -0.892950 1.316461 0.162694 13 6 0 -2.120756 0.772259 -0.577839 14 6 0 -2.121342 -0.770873 -0.578509 15 6 0 -0.894021 -1.316604 0.161580 16 1 0 -0.311761 -1.284621 2.307296 17 1 0 -0.310930 1.282037 2.308476 18 1 0 -0.855856 2.413897 0.180369 19 1 0 -3.059226 1.153717 -0.137348 20 1 0 -3.060137 -1.151991 -0.138403 21 1 0 -0.857292 -2.414030 0.177881 22 1 0 -2.104302 1.152450 -1.617646 23 1 0 -2.105117 -1.150180 -1.618644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.354911 0.000000 3 C 2.354918 1.529850 0.000000 4 H 1.098550 2.948369 2.948435 0.000000 5 H 3.175384 1.093264 2.285471 3.905148 0.000000 6 H 3.175477 2.285594 1.093212 3.905236 2.633258 7 H 1.098152 3.152137 3.152068 1.863140 3.742948 8 O 1.445637 1.439749 2.370498 2.083728 2.036747 9 O 1.445675 2.370464 1.439662 2.083714 3.201941 10 C 3.264570 2.934351 2.559779 2.902575 3.946853 11 C 3.264168 2.559533 2.934090 2.902128 3.469065 12 C 3.506237 1.771405 2.676940 3.581382 2.324571 13 C 4.627608 2.589649 3.011285 4.813839 2.825336 14 C 4.627947 3.011431 2.590125 4.814155 3.470953 15 C 3.507050 2.677509 1.772230 3.582143 3.512825 16 H 3.563950 3.838292 3.287198 2.958051 4.898633 17 H 3.563326 3.286867 3.837954 2.957295 4.151614 18 H 4.017924 2.342928 3.588218 4.080497 2.565639 19 H 5.552551 3.605895 4.065915 5.598019 3.812412 20 H 5.553012 4.066021 3.606512 5.598473 4.539640 21 H 4.018785 3.588626 2.343548 4.081429 4.392887 22 H 4.994660 2.701007 3.289163 5.382533 2.489847 23 H 4.995077 3.289426 2.701502 5.382909 3.502107 6 7 8 9 10 6 H 0.000000 7 H 3.742996 0.000000 8 O 3.202040 2.064191 0.000000 9 O 2.036799 2.064217 2.318154 0.000000 10 C 3.469036 4.343676 3.432217 2.942730 0.000000 11 C 3.946517 4.343324 2.942750 3.431566 1.345106 12 C 3.512307 4.492294 2.637751 3.613867 2.396642 13 C 3.470791 5.600953 3.860800 4.299135 2.919469 14 C 2.825676 5.601286 4.299491 3.861084 2.539193 15 C 2.324980 4.493060 3.614739 2.638358 1.483837 16 H 4.151646 4.562433 4.075068 3.263976 1.082083 17 H 4.898245 4.561876 3.263830 4.074281 2.150191 18 H 4.392598 4.895425 2.886379 4.418326 3.354297 19 H 4.539555 6.560884 4.767591 5.298611 3.441730 20 H 3.812920 6.561345 5.298975 4.768073 2.957064 21 H 2.565834 4.896210 4.419097 2.887053 2.181100 22 H 3.501864 5.845408 4.047895 4.660794 3.880931 23 H 2.490306 5.845830 4.661199 4.048286 3.458900 11 12 13 14 15 11 C 0.000000 12 C 1.483920 0.000000 13 C 2.539197 1.533641 0.000000 14 C 2.919430 2.532843 1.543133 0.000000 15 C 2.396538 2.633065 2.532779 1.533581 0.000000 16 H 2.150192 3.420925 3.978345 3.444763 2.223543 17 H 1.082077 2.223580 3.444729 3.978280 3.420831 18 H 2.181063 1.098205 2.206768 3.510002 3.730743 19 H 2.957007 2.193003 1.104657 2.185931 3.298478 20 H 3.441723 3.298579 2.185928 1.104663 2.192977 21 H 3.354262 3.730693 3.509971 2.206788 1.098162 22 H 3.458945 2.159604 1.107255 2.186154 3.275157 23 H 3.880879 3.275185 2.186160 1.107257 2.159549 16 17 18 19 20 16 H 0.000000 17 H 2.566658 0.000000 18 H 4.301035 2.471213 0.000000 19 H 4.412521 3.681257 2.558093 0.000000 20 H 3.681386 4.412465 4.204287 2.305709 0.000000 21 H 2.471351 4.301029 4.827928 4.204367 2.558379 22 H 4.955572 4.318265 2.526406 1.761580 2.900385 23 H 4.318241 4.955508 4.183270 2.900432 1.761585 21 22 23 21 H 0.000000 22 H 4.183149 0.000000 23 H 2.526239 2.302630 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): 1.9949753 1.1154733 1.0208039 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 384.2414563168 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000198 0.000000 0.000131 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.798645750690E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=9.88D-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=6.65D-09 Max=5.22D-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 -0.006271962 -0.000003151 -0.001859354 2 6 -0.037553822 0.012625118 0.034031304 3 6 -0.037624076 -0.012681587 0.034060753 4 1 -0.000170164 0.000000060 -0.000085756 5 1 0.001124400 -0.002796912 -0.000313245 6 1 0.001128410 0.002798443 -0.000312968 7 1 -0.000548204 -0.000000131 -0.000330839 8 8 -0.005794624 -0.002577672 -0.002488469 9 8 -0.005786965 0.002571121 -0.002487863 10 6 0.002087235 0.002101444 0.001563238 11 6 0.002089965 -0.002092616 0.001555328 12 6 0.043627622 -0.013234131 -0.033415348 13 6 0.003045828 -0.000241814 -0.000328880 14 6 0.003055436 0.000243373 -0.000333101 15 6 0.043712461 0.013285235 -0.033452339 16 1 -0.004222421 -0.000978574 0.000697261 17 1 -0.004219600 0.000981789 0.000696979 18 1 0.001202353 -0.000696888 -0.000775928 19 1 0.001722154 0.000587041 0.002198639 20 1 0.001723315 -0.000591476 0.002197899 21 1 0.001207826 0.000699156 -0.000778048 22 1 -0.001767991 -0.000030297 -0.000019288 23 1 -0.001767175 0.000032469 -0.000019975 ------------------------------------------------------------------- Cartesian Forces: Max 0.043712461 RMS 0.013257537 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 = 0.000005383 at pt 29 Maximum DWI gradient std dev = 0.001401442 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.57874 # 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 2.350541 -0.000377 0.318578 2 6 0 0.442124 0.769431 -0.834115 3 6 0 0.441978 -0.768705 -0.834907 4 1 0 2.195569 -0.000818 1.406222 5 1 0 0.378188 1.305996 -1.787031 6 1 0 0.377787 -1.304464 -1.788204 7 1 0 3.395822 -0.000436 -0.018501 8 8 0 1.705273 1.158345 -0.254524 9 8 0 1.704847 -1.158448 -0.255452 10 6 0 -0.625817 -0.672699 1.472070 11 6 0 -0.625336 0.671093 1.472675 12 6 0 -0.877800 1.311909 0.151279 13 6 0 -2.119502 0.772168 -0.577940 14 6 0 -2.120083 -0.770781 -0.578611 15 6 0 -0.878837 -1.312032 0.150149 16 1 0 -0.329628 -1.288777 2.310119 17 1 0 -0.328785 1.286205 2.311298 18 1 0 -0.850470 2.411041 0.176895 19 1 0 -3.051694 1.156157 -0.127725 20 1 0 -3.052598 -1.154452 -0.128781 21 1 0 -0.851882 -2.411163 0.174398 22 1 0 -2.111837 1.152463 -1.617632 23 1 0 -2.112649 -1.150184 -1.618633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358678 0.000000 3 C 2.358701 1.538136 0.000000 4 H 1.098629 2.947365 2.947438 0.000000 5 H 3.167078 1.095463 2.283636 3.899680 0.000000 6 H 3.167165 2.283740 1.095415 3.899767 2.610461 7 H 1.098287 3.159470 3.159423 1.862912 3.733709 8 O 1.444802 1.443165 2.376190 2.083777 2.032618 9 O 1.444839 2.376139 1.443089 2.083764 3.190493 10 C 3.262096 2.922111 2.543924 2.901031 3.942715 11 C 3.261696 2.543703 2.921834 2.900583 3.469272 12 C 3.488878 1.734210 2.653927 3.569836 2.309672 13 C 4.624052 2.574405 3.000249 4.811885 2.825832 14 C 4.624387 3.000407 2.574849 4.812199 3.466214 15 C 3.489655 2.654469 1.734962 3.570570 3.490967 16 H 3.579039 3.836409 3.279792 2.975313 4.901070 17 H 3.578410 3.279479 3.836058 2.974551 4.158907 18 H 4.010173 2.321169 3.578400 4.075127 2.566657 19 H 5.542644 3.585430 4.051041 5.587964 3.813113 20 H 5.543098 4.051161 3.586011 5.588413 4.535845 21 H 4.011009 3.578789 2.321732 4.076041 4.379218 22 H 4.999077 2.698764 3.290215 5.387717 2.500498 23 H 4.999491 3.290480 2.699235 5.388091 3.502206 6 7 8 9 10 6 H 0.000000 7 H 3.733748 0.000000 8 O 3.190583 2.063113 0.000000 9 O 2.032668 2.063137 2.316793 0.000000 10 C 3.469256 4.341351 3.430428 2.941476 0.000000 11 C 3.942387 4.340998 2.941492 3.429781 1.343793 12 C 3.490487 4.473803 2.619260 3.596965 2.397218 13 C 3.466063 5.597203 3.857802 4.296152 2.919123 14 C 2.826179 5.597532 4.296500 3.858084 2.539241 15 C 2.310060 4.474533 3.597798 2.619833 1.490048 16 H 4.158959 4.578348 4.087374 3.276924 1.081483 17 H 4.900687 4.577784 3.276765 4.086587 2.151706 18 H 4.378951 4.887166 2.878749 4.411102 3.352223 19 H 4.535768 6.551343 4.758657 5.291350 3.433502 20 H 3.813625 6.551796 5.291708 4.759133 2.946875 21 H 2.566842 4.887925 4.411848 2.879398 2.181127 22 H 3.501973 5.849847 4.053200 4.665075 3.884035 23 H 2.500966 5.850265 4.665472 4.053592 3.462818 11 12 13 14 15 11 C 0.000000 12 C 1.490125 0.000000 13 C 2.539246 1.537824 0.000000 14 C 2.919084 2.532510 1.542949 0.000000 15 C 2.397108 2.623942 2.532440 1.537770 0.000000 16 H 2.151708 3.424128 3.973918 3.437850 2.228821 17 H 1.081478 2.228848 3.437819 3.973855 3.424027 18 H 2.181089 1.099770 2.205929 3.508090 3.723277 19 H 2.946825 2.197252 1.104139 2.187301 3.300072 20 H 3.433493 3.300169 2.187299 1.104144 2.197241 21 H 3.352186 3.723234 3.508057 2.205949 1.099728 22 H 3.462860 2.162710 1.107087 2.185978 3.274000 23 H 3.883985 3.274041 2.185984 1.107089 2.162655 16 17 18 19 20 16 H 0.000000 17 H 2.574983 0.000000 18 H 4.302391 2.468418 0.000000 19 H 4.396637 3.657865 2.552041 0.000000 20 H 3.657983 4.396584 4.201849 2.310609 0.000000 21 H 2.468563 4.302384 4.822204 4.201930 2.552331 22 H 4.956122 4.316672 2.528911 1.761581 2.902337 23 H 4.316649 4.956059 4.183221 2.902382 1.761585 21 22 23 21 H 0.000000 22 H 4.183095 0.000000 23 H 2.528747 2.302647 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): 2.0009533 1.1202219 1.0243096 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 384.6138198611 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000234 0.000000 0.000164 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.880139782936E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=7.91D-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=6.24D-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 -0.006491057 -0.000003988 -0.001819749 2 6 -0.033646211 0.010347537 0.031003184 3 6 -0.033724245 -0.010407065 0.031043204 4 1 -0.000195976 0.000000129 -0.000086924 5 1 0.000682812 -0.002586778 -0.000057152 6 1 0.000685688 0.002587419 -0.000055610 7 1 -0.000573389 -0.000000299 -0.000337617 8 8 -0.006536435 -0.002476205 -0.002297012 9 8 -0.006530525 0.002467984 -0.002295132 10 6 0.001621863 0.001497083 0.000535117 11 6 0.001623365 -0.001486213 0.000531035 12 6 0.040342652 -0.011937981 -0.029857846 13 6 0.003898700 -0.000255379 -0.000232312 14 6 0.003911731 0.000257014 -0.000237168 15 6 0.040442516 0.011993587 -0.029907083 16 1 -0.004141815 -0.000917573 0.000551152 17 1 -0.004138933 0.000920675 0.000551331 18 1 0.001305916 -0.000648360 -0.000839552 19 1 0.001821841 0.000542457 0.002279477 20 1 0.001823915 -0.000547343 0.002279495 21 1 0.001311608 0.000651095 -0.000841863 22 1 -0.001747176 0.000031136 0.000045897 23 1 -0.001746845 -0.000028933 0.000045126 ------------------------------------------------------------------- Cartesian Forces: Max 0.040442516 RMS 0.012050918 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 = 0.000005704 at pt 19 Maximum DWI gradient std dev = 0.001440509 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.83662 # 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 2.347919 -0.000379 0.317866 2 6 0 0.429574 0.773102 -0.822433 3 6 0 0.429395 -0.772400 -0.823206 4 1 0 2.194567 -0.000817 1.405812 5 1 0 0.380504 1.294406 -1.787119 6 1 0 0.380114 -1.292874 -1.788283 7 1 0 3.393048 -0.000437 -0.020113 8 8 0 1.703221 1.157628 -0.255178 9 8 0 1.702796 -1.157734 -0.256104 10 6 0 -0.625277 -0.672181 1.472094 11 6 0 -0.624795 0.670580 1.472698 12 6 0 -0.862474 1.307458 0.140136 13 6 0 -2.117778 0.772065 -0.577997 14 6 0 -2.118354 -0.770678 -0.578670 15 6 0 -0.863469 -1.307558 0.138984 16 1 0 -0.348962 -1.293072 2.312593 17 1 0 -0.348105 1.290514 2.313775 18 1 0 -0.844085 2.408177 0.172829 19 1 0 -3.042965 1.158600 -0.116754 20 1 0 -3.043858 -1.156919 -0.117808 21 1 0 -0.845469 -2.408285 0.170321 22 1 0 -2.120010 1.152779 -1.617296 23 1 0 -2.120822 -1.150490 -1.618301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361906 0.000000 3 C 2.361948 1.545503 0.000000 4 H 1.098701 2.946053 2.946132 0.000000 5 H 3.158822 1.097627 2.281054 3.894001 0.000000 6 H 3.158902 2.281134 1.097586 3.894084 2.587280 7 H 1.098420 3.166111 3.166090 1.862692 3.724830 8 O 1.443951 1.446311 2.381239 2.083819 2.028579 9 O 1.443986 2.381166 1.446249 2.083809 3.178908 10 C 3.259364 2.909709 2.527999 2.899420 3.937198 11 C 3.258965 2.527811 2.909413 2.898974 3.467880 12 C 3.471116 1.697487 2.631115 3.557951 2.293354 13 C 4.619707 2.559053 2.988912 4.809279 2.824222 14 C 4.620036 2.989083 2.559458 4.809588 3.459655 15 C 3.471848 2.631621 1.698147 3.558652 3.468077 16 H 3.594880 3.834525 3.272641 2.993612 4.902531 17 H 3.594246 3.272354 3.834159 2.992844 4.165119 18 H 4.001383 2.299179 3.567900 4.069018 2.565444 19 H 5.531163 3.564424 4.035484 5.576217 3.811654 20 H 5.531605 4.035618 3.564958 5.576655 4.530105 21 H 4.002188 3.568266 2.299673 4.069909 4.364001 22 H 5.003700 2.697470 3.291863 5.393102 2.510273 23 H 5.004113 3.292132 2.697913 5.393476 3.501806 6 7 8 9 10 6 H 0.000000 7 H 3.724861 0.000000 8 O 3.178991 2.062011 0.000000 9 O 2.028626 2.062033 2.315362 0.000000 10 C 3.467871 4.338762 3.428348 2.939788 0.000000 11 C 3.936876 4.338412 2.939801 3.427706 1.342761 12 C 3.467643 4.454856 2.600290 3.579775 2.397779 13 C 3.459514 5.592603 3.853947 4.292380 2.918267 14 C 2.824570 5.592925 4.292720 3.854225 2.538625 15 C 2.293703 4.455538 3.580559 2.600819 1.495868 16 H 4.165182 4.595114 4.100102 3.290325 1.080877 17 H 4.902150 4.594542 3.290154 4.099316 2.153468 18 H 4.363760 4.877699 2.869814 4.402989 3.350309 19 H 4.530034 6.540259 4.748205 5.282715 3.423655 20 H 3.812159 6.540700 5.283063 4.748668 2.934671 21 H 2.565605 4.878425 4.403704 2.870431 2.181091 22 H 3.501582 5.854461 4.058631 4.669600 3.887035 23 H 2.510747 5.854878 4.669991 4.059025 3.466407 11 12 13 14 15 11 C 0.000000 12 C 1.495937 0.000000 13 C 2.538631 1.542125 0.000000 14 C 2.918228 2.532305 1.542744 0.000000 15 C 2.397663 2.615017 2.532230 1.542078 0.000000 16 H 2.153470 3.427247 3.968503 3.429730 2.233720 17 H 1.080873 2.233734 3.429705 3.968442 3.427141 18 H 2.181053 1.101358 2.205198 3.506228 3.715940 19 H 2.934633 2.200612 1.103687 2.188696 3.301143 20 H 3.423642 3.301231 2.188693 1.103691 2.200620 21 H 3.350268 3.715905 3.506192 2.205216 1.101320 22 H 3.466446 2.166539 1.106838 2.185963 3.273634 23 H 3.886987 3.273690 2.185969 1.106840 2.166485 16 17 18 19 20 16 H 0.000000 17 H 2.583587 0.000000 18 H 4.303834 2.465525 0.000000 19 H 4.378365 3.631411 2.545658 0.000000 20 H 3.631508 4.378311 4.199212 2.315520 0.000000 21 H 2.465675 4.303822 4.816464 4.199295 2.545947 22 H 4.956090 4.314155 2.531513 1.761677 2.904594 23 H 4.314133 4.956031 4.183577 2.904633 1.761680 21 22 23 21 H 0.000000 22 H 4.183445 0.000000 23 H 2.531352 2.303270 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): 2.0071999 1.1253171 1.0280576 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 385.0215824598 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000273 0.000000 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.953206151819E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=6.89D-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=3.97D-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 -0.006581405 -0.000004975 -0.001734805 2 6 -0.028649586 0.007939856 0.026941936 3 6 -0.028730543 -0.007999716 0.026989646 4 1 -0.000222771 0.000000192 -0.000086446 5 1 0.000310888 -0.002324105 0.000103138 6 1 0.000312630 0.002323749 0.000105759 7 1 -0.000587565 -0.000000489 -0.000336673 8 8 -0.007091487 -0.002288435 -0.002053582 9 8 -0.007087645 0.002278183 -0.002050246 10 6 0.001098273 0.001024226 -0.000328703 11 6 0.001097775 -0.001011392 -0.000328382 12 6 0.035777419 -0.010106007 -0.025486650 13 6 0.004641805 -0.000241680 -0.000051131 14 6 0.004658762 0.000243465 -0.000056800 15 6 0.035887679 0.010164253 -0.025545314 16 1 -0.003976906 -0.000828355 0.000404438 17 1 -0.003974108 0.000831217 0.000405209 18 1 0.001359679 -0.000557924 -0.000856173 19 1 0.001865711 0.000468353 0.002292777 20 1 0.001868853 -0.000473623 0.002293636 21 1 0.001365528 0.000561035 -0.000858675 22 1 -0.001671425 0.000093594 0.000118934 23 1 -0.001671562 -0.000091422 0.000118107 ------------------------------------------------------------------- Cartesian Forces: Max 0.035887679 RMS 0.010488854 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 = 0.000006143 at pt 19 Maximum DWI gradient std dev = 0.001656404 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09448 # 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 2.344847 -0.000382 0.317086 2 6 0 0.417486 0.776247 -0.810927 3 6 0 0.417269 -0.775572 -0.811678 4 1 0 2.193240 -0.000816 1.405343 5 1 0 0.381372 1.282460 -1.786584 6 1 0 0.380989 -1.280933 -1.787732 7 1 0 3.389766 -0.000441 -0.021965 8 8 0 1.700670 1.156875 -0.255846 9 8 0 1.700246 -1.156985 -0.256771 10 6 0 -0.624910 -0.671772 1.471758 11 6 0 -0.624429 0.670178 1.472363 12 6 0 -0.846988 1.303236 0.129339 13 6 0 -2.115447 0.771959 -0.577953 14 6 0 -2.116014 -0.770571 -0.578629 15 6 0 -0.847930 -1.303309 0.128159 16 1 0 -0.370371 -1.297538 2.314738 17 1 0 -0.369499 1.294995 2.315925 18 1 0 -0.836482 2.405441 0.168130 19 1 0 -3.032742 1.160963 -0.104061 20 1 0 -3.033614 -1.159312 -0.105107 21 1 0 -0.837833 -2.405531 0.165607 22 1 0 -2.128972 1.153498 -1.616497 23 1 0 -2.129786 -1.151197 -1.617507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.364379 0.000000 3 C 2.364441 1.551819 0.000000 4 H 1.098767 2.944314 2.944401 0.000000 5 H 3.150610 1.099755 2.277549 3.888195 0.000000 6 H 3.150683 2.277601 1.099721 3.888275 2.563394 7 H 1.098550 3.171775 3.171784 1.862493 3.716202 8 O 1.443072 1.448984 2.385460 2.083848 2.024717 9 O 1.443106 2.385361 1.448939 2.083841 3.167120 10 C 3.256300 2.897240 2.512168 2.897683 3.930447 11 C 3.255905 2.512022 2.896924 2.897238 3.465149 12 C 3.452894 1.661539 2.608697 3.545663 2.275974 13 C 4.614307 2.543628 2.977270 4.805771 2.820551 14 C 4.614626 2.977453 2.543985 4.806073 3.451236 15 C 3.453569 2.609159 1.662085 3.546322 3.444361 16 H 3.611875 3.832895 3.266083 3.013402 4.903300 17 H 3.611237 3.265831 3.832513 3.012627 4.170677 18 H 3.991369 2.277117 3.556791 4.062017 2.562257 19 H 5.517658 3.542843 4.019138 5.562276 3.808125 20 H 5.518080 4.019285 3.543316 5.562695 4.522360 21 H 3.992135 3.557127 2.277528 4.062881 4.347274 22 H 5.008517 2.697352 3.294297 5.398656 2.519402 23 H 5.008929 3.294572 2.697767 5.399033 3.501027 6 7 8 9 10 6 H 0.000000 7 H 3.716226 0.000000 8 O 3.167197 2.060856 0.000000 9 O 2.024757 2.060876 2.313860 0.000000 10 C 3.465138 4.335841 3.425914 2.937617 0.000000 11 C 3.930129 4.335494 2.937629 3.425280 1.341950 12 C 3.443982 4.435375 2.580765 3.562326 2.398346 13 C 3.451105 5.586869 3.848982 4.287598 2.916740 14 C 2.820890 5.587181 4.287926 3.849253 2.537171 15 C 2.276264 4.435997 3.563049 2.581236 1.501277 16 H 4.170740 4.613163 4.113545 3.304522 1.080273 17 H 4.902921 4.612587 3.304343 4.112762 2.155465 18 H 4.347066 4.866783 2.859337 4.393905 3.348649 19 H 4.522296 6.527190 4.735846 5.272321 3.411711 20 H 3.808612 6.527611 5.272654 4.736289 2.919940 21 H 2.562378 4.867467 4.394582 2.859915 2.181120 22 H 3.500812 5.859231 4.064178 4.674409 3.889876 23 H 2.519881 5.859646 4.674795 4.064576 3.469590 11 12 13 14 15 11 C 0.000000 12 C 1.501336 0.000000 13 C 2.537181 1.546449 0.000000 14 C 2.916702 2.532256 1.542531 0.000000 15 C 2.398226 2.606545 2.532179 1.546413 0.000000 16 H 2.155469 3.430329 3.961789 3.420020 2.238130 17 H 1.080270 2.238130 3.420005 3.961732 3.430219 18 H 2.181084 1.102937 2.204689 3.504555 3.708982 19 H 2.919923 2.202780 1.103325 2.190075 3.301509 20 H 3.411688 3.301581 2.190073 1.103327 2.202808 21 H 3.348602 3.708955 3.504515 2.204705 1.102905 22 H 3.469626 2.171140 1.106494 2.186180 3.274262 23 H 3.889833 3.274337 2.186186 1.106496 2.171092 16 17 18 19 20 16 H 0.000000 17 H 2.592534 0.000000 18 H 4.305489 2.462557 0.000000 19 H 4.356952 3.600994 2.538971 0.000000 20 H 3.601058 4.356894 4.196368 2.320275 0.000000 21 H 2.462708 4.305473 4.810972 4.196453 2.539252 22 H 4.955287 4.310420 2.534322 1.761908 2.907192 23 H 4.310396 4.955236 4.184592 2.907221 1.761909 21 22 23 21 H 0.000000 22 H 4.184450 0.000000 23 H 2.534165 2.304696 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): 2.0136550 1.1308384 1.0321068 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 385.4682157509 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.101563831072 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=5.65D-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=4.34D-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 -0.006496781 -0.000006103 -0.001590687 2 6 -0.022573223 0.005429730 0.021776533 3 6 -0.022649144 -0.005485640 0.021826524 4 1 -0.000250438 0.000000233 -0.000083429 5 1 0.000026440 -0.002005110 0.000164482 6 1 0.000027223 0.002003770 0.000167801 7 1 -0.000585770 -0.000000689 -0.000323911 8 8 -0.007365717 -0.001991361 -0.001751704 9 8 -0.007364059 0.001978727 -0.001746746 10 6 0.000493490 0.000645627 -0.000987969 11 6 0.000490264 -0.000630935 -0.000982919 12 6 0.029892262 -0.007732268 -0.020298262 13 6 0.005212431 -0.000192714 0.000235998 14 6 0.005233521 0.000194693 0.000229405 15 6 0.030004665 0.007789723 -0.020360941 16 1 -0.003708729 -0.000703782 0.000264139 17 1 -0.003706223 0.000706275 0.000265592 18 1 0.001351272 -0.000425091 -0.000817580 19 1 0.001834576 0.000361016 0.002218594 20 1 0.001838867 -0.000366533 0.002220297 21 1 0.001357128 0.000428371 -0.000820201 22 1 -0.001530772 0.000152136 0.000197910 23 1 -0.001531284 -0.000150076 0.000197075 ------------------------------------------------------------------- Cartesian Forces: Max 0.030004665 RMS 0.008566107 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 = 0.000006564 at pt 19 Maximum DWI gradient std dev = 0.002177042 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.35230 # 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 2.341105 -0.000386 0.316215 2 6 0 0.406158 0.778717 -0.799847 3 6 0 0.405901 -0.778074 -0.800569 4 1 0 2.191372 -0.000815 1.404789 5 1 0 0.380823 1.269917 -1.785811 6 1 0 0.380444 -1.268402 -1.786935 7 1 0 3.385733 -0.000446 -0.024139 8 8 0 1.697428 1.156092 -0.256536 9 8 0 1.697004 -1.156208 -0.257459 10 6 0 -0.624844 -0.671458 1.471012 11 6 0 -0.624366 0.669873 1.471622 12 6 0 -0.831363 1.299476 0.119045 13 6 0 -2.112246 0.771867 -0.577685 14 6 0 -2.112799 -0.770478 -0.578365 15 6 0 -0.832241 -1.299517 0.117828 16 1 0 -0.394922 -1.302192 2.316612 17 1 0 -0.394034 1.299664 2.317811 18 1 0 -0.827249 2.403059 0.162723 19 1 0 -3.020522 1.163064 -0.088987 20 1 0 -3.021361 -1.161452 -0.090019 21 1 0 -0.828560 -2.403126 0.160181 22 1 0 -2.138974 1.154794 -1.614968 23 1 0 -2.139792 -1.152479 -1.615984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365716 0.000000 3 C 2.365802 1.556791 0.000000 4 H 1.098824 2.941952 2.942047 0.000000 5 H 3.142432 1.101836 2.272795 3.882367 0.000000 6 H 3.142499 2.272818 1.101812 3.882440 2.538319 7 H 1.098676 3.175955 3.175996 1.862346 3.707667 8 O 1.442153 1.450853 2.388516 2.083846 2.021159 9 O 1.442183 2.388390 1.450828 2.083843 3.155040 10 C 3.252806 2.884922 2.496774 2.895725 3.922652 11 C 3.252419 2.496677 2.884588 2.895284 3.461405 12 C 3.434104 1.626964 2.587030 3.532821 2.258040 13 C 4.607359 2.528193 2.965309 4.800871 2.814785 14 C 4.607664 2.965502 2.528493 4.801163 3.440826 15 C 3.434708 2.587435 1.627375 3.533430 3.420139 16 H 3.630720 3.832001 3.260802 3.035444 4.903814 17 H 3.630083 3.260596 3.831603 3.034663 4.176242 18 H 3.979770 2.255287 3.545165 4.053814 2.557388 19 H 5.501350 3.520680 4.001842 5.545253 3.802602 20 H 5.501740 4.002000 3.521077 5.545640 4.512441 21 H 3.980488 3.545464 2.255600 4.054644 4.329058 22 H 5.013483 2.698806 3.297819 5.404282 2.528205 23 H 5.013895 3.298100 2.699191 5.404663 3.500049 6 7 8 9 10 6 H 0.000000 7 H 3.707685 0.000000 8 O 3.155113 2.059603 0.000000 9 O 2.021192 2.059619 2.312301 0.000000 10 C 3.461382 4.332489 3.423055 2.934889 0.000000 11 C 3.922339 4.332150 2.934905 3.422433 1.341331 12 C 3.419830 4.415224 2.560548 3.544684 2.398968 13 C 3.440710 5.579485 3.842444 4.281402 2.914226 14 C 2.815107 5.579782 4.281714 3.842703 2.534514 15 C 2.258251 4.415772 3.545333 2.560949 1.506180 16 H 4.176294 4.633250 4.128217 3.320136 1.079689 17 H 4.903440 4.632673 3.319953 4.127440 2.157699 18 H 4.328893 4.853965 2.846875 4.383696 3.347424 19 H 4.512386 6.511380 4.720930 5.259512 3.396814 20 H 3.803057 6.511769 5.259820 4.721338 2.901759 21 H 2.557450 4.854597 4.384325 2.847403 2.181388 22 H 3.499845 5.864103 4.069806 4.679561 3.892436 23 H 2.528686 5.864519 4.679942 4.070210 3.472174 11 12 13 14 15 11 C 0.000000 12 C 1.506224 0.000000 13 C 2.534531 1.550633 0.000000 14 C 2.914187 2.532424 1.542345 0.000000 15 C 2.398846 2.598994 2.532347 1.550611 0.000000 16 H 2.157705 3.433432 3.953210 3.408036 2.241853 17 H 1.079688 2.241836 3.408037 3.953160 3.433320 18 H 2.181356 1.104454 2.204588 3.503311 3.702851 19 H 2.901776 2.203249 1.103099 2.191355 3.300857 20 H 3.396772 3.300905 2.191354 1.103100 2.203295 21 H 3.347371 3.702833 3.503267 2.204600 1.104428 22 H 3.472207 2.176598 1.106031 2.186756 3.276244 23 H 3.892402 3.276339 2.186763 1.106032 2.176560 16 17 18 19 20 16 H 0.000000 17 H 2.601856 0.000000 18 H 4.307555 2.459586 0.000000 19 H 4.331070 3.565078 2.532073 0.000000 20 H 3.565089 4.331003 4.193298 2.324517 0.000000 21 H 2.459734 4.307532 4.806187 4.193388 2.532337 22 H 4.953364 4.304945 2.537513 1.762332 2.910167 23 H 4.304915 4.953324 4.186695 2.910179 1.762332 21 22 23 21 H 0.000000 22 H 4.186542 0.000000 23 H 2.537363 2.307273 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): 2.0202009 1.1369265 1.0365586 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 385.9592321793 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000379 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106529069395 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=4.68D-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 -0.006154403 -0.000007275 -0.001361675 2 6 -0.015566415 0.002922595 0.015500476 3 6 -0.015625912 -0.002968412 0.015544260 4 1 -0.000278293 0.000000224 -0.000076213 5 1 -0.000153421 -0.001616595 0.000129517 6 1 -0.000153197 0.001614522 0.000132890 7 1 -0.000559109 -0.000000871 -0.000291573 8 8 -0.007209099 -0.001549062 -0.001380032 9 8 -0.007209373 0.001533758 -0.001373364 10 6 -0.000223235 0.000332537 -0.001381336 11 6 -0.000229772 -0.000316227 -0.001371798 12 6 0.022751386 -0.004876229 -0.014391061 13 6 0.005510709 -0.000096998 0.000659802 14 6 0.005535490 0.000099099 0.000652360 15 6 0.022853262 0.004927454 -0.014449194 16 1 -0.003303751 -0.000531318 0.000137126 17 1 -0.003301844 0.000533356 0.000139255 18 1 0.001263717 -0.000254299 -0.000713053 19 1 0.001698882 0.000216362 0.002024254 20 1 0.001704221 -0.000221852 0.002026619 21 1 0.001269280 0.000257389 -0.000715600 22 1 -0.001309225 0.000198324 0.000279555 23 1 -0.001309898 -0.000196481 0.000278787 ------------------------------------------------------------------- Cartesian Forces: Max 0.022853262 RMS 0.006322369 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 = 0.000006694 at pt 19 Maximum DWI gradient std dev = 0.003334602 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.61000 # 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 2.336269 -0.000392 0.315231 2 6 0 0.396248 0.780222 -0.789874 3 6 0 0.395952 -0.779610 -0.790565 4 1 0 2.188459 -0.000813 1.404114 5 1 0 0.378878 1.256545 -1.785487 6 1 0 0.378500 -1.255052 -1.786583 7 1 0 3.380502 -0.000456 -0.026721 8 8 0 1.693154 1.155328 -0.257249 9 8 0 1.692730 -1.155455 -0.258167 10 6 0 -0.625421 -0.671244 1.469760 11 6 0 -0.624950 0.669672 1.470379 12 6 0 -0.815686 1.296685 0.109633 13 6 0 -2.107640 0.771838 -0.576871 14 6 0 -2.108171 -0.770447 -0.577558 15 6 0 -0.816488 -1.296688 0.108372 16 1 0 -0.424545 -1.306920 2.318396 17 1 0 -0.423643 1.304408 2.319618 18 1 0 -0.815597 2.401498 0.156531 19 1 0 -3.005509 1.164444 -0.070395 20 1 0 -3.006294 -1.162885 -0.071401 21 1 0 -0.816856 -2.401537 0.153966 22 1 0 -2.150362 1.156992 -1.612127 23 1 0 -2.151185 -1.154660 -1.613151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365227 0.000000 3 C 2.365332 1.559832 0.000000 4 H 1.098869 2.938642 2.938745 0.000000 5 H 3.134372 1.103826 2.266294 3.876737 0.000000 6 H 3.134430 2.266292 1.103812 3.876805 2.511597 7 H 1.098796 3.177677 3.177747 1.862325 3.699062 8 O 1.441187 1.451330 2.389800 2.083775 2.018187 9 O 1.441215 2.389649 1.451324 2.083777 3.142715 10 C 3.248783 2.873414 2.482743 2.893391 3.914284 11 C 3.248411 2.482703 2.873069 2.892959 3.457276 12 C 3.414602 1.595191 2.566987 3.519101 2.240553 13 C 4.597882 2.512946 2.953071 4.793513 2.806861 14 C 4.598164 2.953264 2.513183 4.793787 3.428295 15 C 3.415121 2.567319 1.595452 3.519651 3.396263 16 H 3.652640 3.832911 3.258360 3.060983 4.904967 17 H 3.652011 3.258211 3.832506 3.060200 4.183088 18 H 3.965920 2.234455 3.533311 4.043750 2.551298 19 H 5.480890 3.498176 3.983457 5.523523 3.795274 20 H 5.481228 3.983612 3.498482 5.523859 4.500125 21 H 3.966573 3.533560 2.234657 4.044535 4.309620 22 H 5.018377 2.702458 3.302893 5.409583 2.537128 23 H 5.018789 3.303176 2.702817 5.409969 3.499262 6 7 8 9 10 6 H 0.000000 7 H 3.699073 0.000000 8 O 3.142787 2.058184 0.000000 9 O 2.018211 2.058195 2.310784 0.000000 10 C 3.457233 4.328606 3.419754 2.931556 0.000000 11 C 3.913985 4.328282 2.931581 3.419153 1.340916 12 C 3.396039 4.394219 2.539461 3.527098 2.399769 13 C 3.428203 5.569453 3.833440 4.273037 2.910010 14 C 2.807155 5.569726 4.273322 3.833679 2.529802 15 C 2.240666 4.394678 3.527657 2.539778 1.510319 16 H 4.183112 4.656694 4.145029 3.338334 1.079175 17 H 4.904605 4.656124 3.338158 4.144265 2.160132 18 H 4.309514 4.838409 2.831604 4.372138 3.347010 19 H 4.500087 6.491536 4.702386 5.243152 3.377373 20 H 3.795678 6.491872 5.243421 4.702740 2.878445 21 H 2.551281 4.838972 4.372704 2.832065 2.182172 22 H 3.499075 5.868871 4.075329 4.685079 3.894344 23 H 2.537610 5.869286 4.685452 4.075741 3.473613 11 12 13 14 15 11 C 0.000000 12 C 1.510349 0.000000 13 C 2.529830 1.554316 0.000000 14 C 2.909971 2.532940 1.542285 0.000000 15 C 2.399650 2.593373 2.532870 1.554309 0.000000 16 H 2.160142 3.436624 3.941652 3.392485 2.244533 17 H 1.079176 2.244503 3.392511 3.941610 3.436514 18 H 2.182146 1.105808 2.205232 3.502980 3.698499 19 H 2.878515 2.201187 1.103099 2.192312 3.298627 20 H 3.377300 3.298640 2.192312 1.103099 2.201243 21 H 3.346953 3.698488 3.502935 2.205239 1.105790 22 H 3.473644 2.182964 1.105406 2.187951 3.280225 23 H 3.894322 3.280341 2.187959 1.105406 2.182941 16 17 18 19 20 16 H 0.000000 17 H 2.611328 0.000000 18 H 4.310330 2.456864 0.000000 19 H 4.298295 3.521050 2.525374 0.000000 20 H 3.520981 4.298209 4.189981 2.327330 0.000000 21 H 2.457001 4.310301 4.803036 4.190079 2.525607 22 H 4.949577 4.296733 2.541367 1.763029 2.913466 23 H 4.296689 4.949555 4.190684 2.913453 1.763029 21 22 23 21 H 0.000000 22 H 4.190519 0.000000 23 H 2.541228 2.311652 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): 2.0265004 1.1438180 1.0415747 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 386.4996790307 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000464 0.000000 0.000356 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.110056575741 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=5.04D-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=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-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 -0.005405891 -0.000008149 -0.001003462 2 6 -0.008206683 0.000731338 0.008379880 3 6 -0.008237218 -0.000759796 0.008406840 4 1 -0.000303094 0.000000116 -0.000061659 5 1 -0.000209787 -0.001135786 0.000014953 6 1 -0.000209492 0.001133655 0.000017431 7 1 -0.000491048 -0.000000968 -0.000224303 8 8 -0.006361900 -0.000916981 -0.000927221 9 8 -0.006363261 0.000899000 -0.000919026 10 6 -0.001073150 0.000068721 -0.001406305 11 6 -0.001083171 -0.000051414 -0.001393704 12 6 0.014769489 -0.001805096 -0.008174489 13 6 0.005348142 0.000055075 0.001247145 14 6 0.005374724 -0.000053246 0.001239379 15 6 0.014845028 0.001842980 -0.008217331 16 1 -0.002706259 -0.000293719 0.000027442 17 1 -0.002705397 0.000295317 0.000029980 18 1 0.001073152 -0.000065157 -0.000530070 19 1 0.001414853 0.000037549 0.001656979 20 1 0.001420703 -0.000042479 0.001659443 21 1 0.001077874 0.000067549 -0.000532159 22 1 -0.000983599 0.000214194 0.000355432 23 1 -0.000984016 -0.000212706 0.000354824 ------------------------------------------------------------------- Cartesian Forces: Max 0.014845028 RMS 0.003939159 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 = 0.000005909 at pt 28 Maximum DWI gradient std dev = 0.006068685 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25723 NET REACTION COORDINATE UP TO THIS POINT = 3.86723 # 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 2.329625 -0.000403 0.314220 2 6 0 0.389311 0.780338 -0.783171 3 6 0 0.388993 -0.779752 -0.783839 4 1 0 2.183228 -0.000813 1.403326 5 1 0 0.375879 1.243033 -1.787120 6 1 0 0.375512 -1.241565 -1.788189 7 1 0 3.373413 -0.000471 -0.029411 8 8 0 1.687424 1.154821 -0.257936 9 8 0 1.686998 -1.154968 -0.258845 10 6 0 -0.627677 -0.671167 1.467920 11 6 0 -0.627222 0.669621 1.468557 12 6 0 -0.800433 1.296019 0.102113 13 6 0 -2.100648 0.772017 -0.574564 14 6 0 -2.101143 -0.770625 -0.575261 15 6 0 -0.801153 -1.295980 0.100807 16 1 0 -0.461955 -1.310935 2.320656 17 1 0 -0.461053 1.308443 2.321917 18 1 0 -0.800295 2.401766 0.149901 19 1 0 -2.987079 1.163886 -0.047016 20 1 0 -2.987779 -1.162401 -0.047986 21 1 0 -0.801489 -2.401773 0.147310 22 1 0 -2.162989 1.160539 -1.606693 23 1 0 -2.163812 -1.158187 -1.607729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361915 0.000000 3 C 2.362027 1.560090 0.000000 4 H 1.098902 2.934127 2.934232 0.000000 5 H 3.127121 1.105522 2.257964 3.872029 0.000000 6 H 3.127165 2.257951 1.105519 3.872089 2.484598 7 H 1.098897 3.175324 3.175406 1.862599 3.690671 8 O 1.440253 1.449554 2.388529 2.083532 2.016515 9 O 1.440275 2.388372 1.449560 2.083538 3.131304 10 C 3.244470 2.865056 2.473020 2.890455 3.907246 11 C 3.244129 2.473030 2.864727 2.890046 3.454626 12 C 3.394550 1.570078 2.551171 3.503878 2.226145 13 C 4.584091 2.498696 2.941105 4.781308 2.797380 14 C 4.584335 2.941270 2.498873 4.781553 3.414536 15 C 3.394972 2.551415 1.570203 3.504360 3.375835 16 H 3.679158 3.838205 3.262539 3.091101 4.909027 17 H 3.678561 3.262450 3.837819 3.090336 4.193914 18 H 3.948901 2.216938 3.522546 4.030492 2.545211 19 H 5.454669 3.476930 3.964657 5.494733 3.787310 20 H 5.454926 3.964778 3.477138 5.494988 4.486078 21 H 3.949470 3.522730 2.217034 4.031218 4.291016 22 H 5.022079 2.708685 3.309747 5.412813 2.546607 23 H 5.022483 3.310017 2.709026 5.413199 3.499724 6 7 8 9 10 6 H 0.000000 7 H 3.690667 0.000000 8 O 3.131366 2.056571 0.000000 9 O 2.016529 2.056574 2.309790 0.000000 10 C 3.454561 4.324413 3.416505 2.928054 0.000000 11 C 3.906981 4.324120 2.928102 3.415942 1.340789 12 C 3.375711 4.372548 2.517738 3.510690 2.401061 13 C 3.414494 5.555112 3.820508 4.261363 2.902442 14 C 2.797642 5.555344 4.261604 3.820713 2.521028 15 C 2.226164 4.372905 3.511145 2.517961 1.513104 16 H 4.193897 4.685102 4.165204 3.360975 1.078853 17 H 4.908702 4.684562 3.360832 4.164474 2.162390 18 H 4.290988 4.818997 2.812463 4.359364 3.348117 19 H 4.486079 6.466212 4.679268 5.221969 3.351005 20 H 3.787651 6.466466 5.222175 4.679536 2.847694 21 H 2.545107 4.819469 4.359848 2.812837 2.183854 22 H 3.499576 5.872606 4.079810 4.690487 3.894301 23 H 2.547094 5.873011 4.690838 4.080225 3.472250 11 12 13 14 15 11 C 0.000000 12 C 1.513124 0.000000 13 C 2.521074 1.556608 0.000000 14 C 2.902403 2.534107 1.542642 0.000000 15 C 2.400954 2.591999 2.534054 1.556612 0.000000 16 H 2.162403 3.439870 3.925087 3.371233 2.245665 17 H 1.078855 2.245632 3.371295 3.925055 3.439770 18 H 2.183834 1.106779 2.207226 3.504586 3.698072 19 H 2.847839 2.195705 1.103463 2.192318 3.294096 20 H 3.350885 3.294061 2.192318 1.103463 2.195749 21 H 3.348062 3.698068 3.504548 2.207228 1.106770 22 H 3.472282 2.189733 1.104593 2.190221 3.287041 23 H 3.894294 3.287170 2.190230 1.104591 2.189731 16 17 18 19 20 16 H 0.000000 17 H 2.619378 0.000000 18 H 4.314023 2.455217 0.000000 19 H 4.255216 3.466057 2.520545 0.000000 20 H 3.465878 4.255097 4.186588 2.326287 0.000000 21 H 2.455330 4.313991 4.803539 4.186704 2.520723 22 H 4.942243 4.283975 2.546213 1.764010 2.916487 23 H 4.283907 4.942244 4.197821 2.916439 1.764012 21 22 23 21 H 0.000000 22 H 4.197651 0.000000 23 H 2.546094 2.318726 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): 2.0313624 1.1516990 1.0472451 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 387.0678734007 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000581 0.000000 0.000477 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.112176256051 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=2.87D-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=5.34D-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 -0.004055301 -0.000007886 -0.000469892 2 6 -0.002216736 -0.000419645 0.001708782 3 6 -0.002216123 0.000411797 0.001713128 4 1 -0.000312293 -0.000000120 -0.000034960 5 1 -0.000134570 -0.000564953 -0.000119315 6 1 -0.000133587 0.000564002 -0.000118664 7 1 -0.000356981 -0.000000836 -0.000097257 8 8 -0.004466705 -0.000137927 -0.000439614 9 8 -0.004467641 0.000118514 -0.000430959 10 6 -0.001927762 -0.000125278 -0.000941496 11 6 -0.001940332 0.000141945 -0.000929531 12 6 0.007409205 0.000603184 -0.002920456 13 6 0.004372368 0.000228497 0.001893363 14 6 0.004395981 -0.000227878 0.001886451 15 6 0.007448804 -0.000583497 -0.002941510 16 1 -0.001866019 -0.000002063 -0.000071732 17 1 -0.001866715 0.000003423 -0.000069587 18 1 0.000763133 0.000077450 -0.000276271 19 1 0.000950218 -0.000123899 0.001073121 20 1 0.000955157 0.000120351 0.001074505 21 1 0.000766279 -0.000076163 -0.000277366 22 1 -0.000550429 0.000162255 0.000394831 23 1 -0.000549949 -0.000161273 0.000394429 ------------------------------------------------------------------- Cartesian Forces: Max 0.007448804 RMS 0.001980368 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 = 0.000003535 at pt 33 Maximum DWI gradient std dev = 0.012565468 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25525 NET REACTION COORDINATE UP TO THIS POINT = 4.12248 # 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 2.321178 -0.000422 0.313870 2 6 0 0.387252 0.779537 -0.784039 3 6 0 0.386951 -0.778955 -0.784714 4 1 0 2.173478 -0.000821 1.402842 5 1 0 0.373797 1.234071 -1.792633 6 1 0 0.373469 -1.232601 -1.793707 7 1 0 3.365095 -0.000492 -0.029516 8 8 0 1.681160 1.155152 -0.258528 9 8 0 1.680733 -1.155336 -0.259421 10 6 0 -0.633565 -0.671247 1.466011 11 6 0 -0.633145 0.669742 1.466672 12 6 0 -0.787078 1.298531 0.098002 13 6 0 -2.091256 0.772622 -0.568977 14 6 0 -2.091698 -0.771230 -0.569691 15 6 0 -0.787725 -1.298458 0.096659 16 1 0 -0.504674 -1.312089 2.324136 17 1 0 -0.503817 1.309632 2.325446 18 1 0 -0.781928 2.404649 0.144953 19 1 0 -2.968303 1.160360 -0.021866 20 1 0 -2.968899 -1.158965 -0.022819 21 1 0 -0.783050 -2.404628 0.142345 22 1 0 -2.173562 1.164514 -1.597524 23 1 0 -2.174351 -1.162137 -1.598581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.356652 0.000000 3 C 2.356741 1.558492 0.000000 4 H 1.098942 2.929507 2.929602 0.000000 5 H 3.123079 1.106365 2.251299 3.869737 0.000000 6 H 3.123094 2.251293 1.106365 3.869786 2.466672 7 H 1.098944 3.169432 3.169490 1.863223 3.685185 8 O 1.439658 1.446183 2.385921 2.082978 2.017152 9 O 1.439673 2.385802 1.446190 2.082984 3.125394 10 C 3.241595 2.865234 2.473624 2.886685 3.906888 11 C 3.241311 2.473655 2.864971 2.886323 3.457668 12 C 3.375667 1.557692 2.544303 3.486519 2.219524 13 C 4.565806 2.487831 2.931799 4.761748 2.790476 14 C 4.565994 2.931897 2.487971 4.761948 3.405215 15 C 3.375996 2.544458 1.557743 3.486932 3.366342 16 H 3.707705 3.851128 3.277831 3.121010 4.919597 17 H 3.707192 3.277789 3.850812 3.120319 4.211233 18 H 3.929652 2.207034 3.516517 4.012854 2.541691 19 H 5.425748 3.462035 3.949761 5.460407 3.782946 20 H 5.425909 3.949809 3.462170 5.460572 4.475765 21 H 3.930122 3.516632 2.207069 4.013502 4.280486 22 H 5.021274 2.714358 3.315715 5.408970 2.555767 23 H 5.021636 3.315930 2.714679 5.409327 3.503217 6 7 8 9 10 6 H 0.000000 7 H 3.685145 0.000000 8 O 3.125411 2.055139 0.000000 9 O 2.017162 2.055139 2.310488 0.000000 10 C 3.457599 4.321550 3.415804 2.927018 0.000000 11 C 3.906693 4.321310 2.927106 3.415310 1.340989 12 C 3.366313 4.352501 2.497973 3.498472 2.403131 13 C 3.405253 5.537192 3.804449 4.247441 2.889775 14 C 2.790722 5.537366 4.247615 3.804608 2.506039 15 C 2.219502 4.352763 3.498822 2.498112 1.514029 16 H 4.211186 4.715409 4.187518 3.387528 1.078736 17 H 4.919349 4.714950 3.387463 4.186868 2.163180 18 H 4.280529 4.797181 2.791208 4.347610 3.350872 19 H 4.475837 6.438910 4.655485 5.199271 3.319573 20 H 3.783237 6.439067 5.199398 4.655649 2.812164 21 H 2.541551 4.797553 4.347995 2.791483 2.186103 22 H 3.503144 5.873041 4.080672 4.693380 3.889326 23 H 2.556253 5.873402 4.693670 4.081063 3.465071 11 12 13 14 15 11 C 0.000000 12 C 1.514044 0.000000 13 C 2.506101 1.556381 0.000000 14 C 2.889732 2.536091 1.543852 0.000000 15 C 2.403049 2.596990 2.536068 1.556386 0.000000 16 H 2.163193 3.442494 3.902995 3.344460 2.245431 17 H 1.078739 2.245410 3.344552 3.902969 3.442416 18 H 2.186088 1.107126 2.210780 3.508906 3.703427 19 H 2.812369 2.188881 1.104030 2.190797 3.288580 20 H 3.319412 3.288499 2.190793 1.104032 2.188893 21 H 3.350830 3.703426 3.508888 2.210778 1.107122 22 H 3.465109 2.194335 1.103749 2.193228 3.295001 23 H 3.889328 3.295119 2.193235 1.103746 2.194346 16 17 18 19 20 16 H 0.000000 17 H 2.621722 0.000000 18 H 4.317390 2.455800 0.000000 19 H 4.205497 3.406736 2.521174 0.000000 20 H 3.406472 4.205347 4.184535 2.319325 0.000000 21 H 2.455880 4.317364 4.809278 4.184666 2.521287 22 H 4.929317 4.266005 2.551628 1.764745 2.917329 23 H 4.265914 4.929332 4.207222 2.917256 1.764749 21 22 23 21 H 0.000000 22 H 4.207070 0.000000 23 H 2.551533 2.326651 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): 2.0322038 1.1594587 1.0526918 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 387.5273482111 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000622 0.000000 0.000615 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113283602935 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=5.93D-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 -0.002359440 -0.000005920 0.000123643 2 6 0.000044541 -0.000199943 -0.001407864 3 6 0.000053442 0.000202356 -0.001414076 4 1 -0.000283718 -0.000000281 -0.000000530 5 1 -0.000016868 -0.000112400 -0.000150507 6 1 -0.000015672 0.000112994 -0.000151083 7 1 -0.000179214 -0.000000490 0.000068744 8 8 -0.001942868 0.000280038 -0.000242854 9 8 -0.001943192 -0.000296239 -0.000236531 10 6 -0.002078525 -0.000162006 -0.000249895 11 6 -0.002090893 0.000175253 -0.000242759 12 6 0.003179091 0.000959362 -0.000585011 13 6 0.002502606 0.000248311 0.001960904 14 6 0.002517688 -0.000249415 0.001955249 15 6 0.003195935 -0.000951636 -0.000592453 16 1 -0.000983813 0.000160826 -0.000142071 17 1 -0.000985793 -0.000159778 -0.000141335 18 1 0.000419297 0.000071532 -0.000070838 19 1 0.000448767 -0.000118020 0.000479841 20 1 0.000451137 0.000115962 0.000479490 21 1 0.000420851 -0.000071006 -0.000070942 22 1 -0.000177399 0.000044102 0.000315711 23 1 -0.000175961 -0.000043601 0.000315167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003195935 RMS 0.001030945 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 = 0.000000567 at pt 24 Maximum DWI gradient std dev = 0.022203065 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25320 NET REACTION COORDINATE UP TO THIS POINT = 4.37568 # 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 2.312178 -0.000448 0.316017 2 6 0 0.388380 0.779272 -0.791297 3 6 0 0.388110 -0.778675 -0.791999 4 1 0 2.156341 -0.000839 1.403959 5 1 0 0.374251 1.232582 -1.800449 6 1 0 0.373974 -1.231065 -1.801564 7 1 0 3.358343 -0.000517 -0.020424 8 8 0 1.677370 1.155882 -0.260168 9 8 0 1.676939 -1.156116 -0.261046 10 6 0 -0.642825 -0.671328 1.465042 11 6 0 -0.642465 0.669881 1.465727 12 6 0 -0.775775 1.301555 0.096037 13 6 0 -2.082792 0.773410 -0.560259 14 6 0 -2.083174 -0.772028 -0.561002 15 6 0 -0.776358 -1.301452 0.094670 16 1 0 -0.544659 -1.311091 2.327840 17 1 0 -0.543927 1.308693 2.329191 18 1 0 -0.763995 2.407659 0.142641 19 1 0 -2.953873 1.157325 -0.000462 20 1 0 -2.954386 -1.156037 -0.001470 21 1 0 -0.765049 -2.407611 0.140040 22 1 0 -2.179874 1.166200 -1.586556 23 1 0 -2.180562 -1.163790 -1.587659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.352680 0.000000 3 C 2.352737 1.557947 0.000000 4 H 1.099047 2.924621 2.924705 0.000000 5 H 3.123356 1.106381 2.249959 3.868515 0.000000 6 H 3.123331 2.249956 1.106380 3.868548 2.463648 7 H 1.098933 3.165912 3.165935 1.863781 3.686981 8 O 1.439468 1.444101 2.384857 2.082483 2.019027 9 O 1.439478 2.384801 1.444110 2.082482 3.126122 10 C 3.240737 2.873793 2.483664 2.878995 3.914428 11 C 3.240538 2.483700 2.873626 2.878713 3.466735 12 C 3.358430 1.554154 2.543735 3.464706 2.219003 13 C 4.547799 2.481955 2.927119 4.735806 2.790335 14 C 4.547924 2.927139 2.482066 4.735957 3.404941 15 C 3.358669 2.543809 1.554176 3.465047 3.367002 16 H 3.731854 3.869003 3.299533 3.140974 4.935325 17 H 3.731495 3.299534 3.868801 3.140441 4.231166 18 H 3.910483 2.202692 3.514772 3.990006 2.540080 19 H 5.401100 3.455285 3.942521 5.424760 3.784445 20 H 5.401192 3.942503 3.455375 5.424872 4.474556 21 H 3.910848 3.514827 2.202704 3.990559 4.279545 22 H 5.015913 2.716262 3.317891 5.395175 2.563924 23 H 5.016180 3.318003 2.716517 5.395457 3.509266 6 7 8 9 10 6 H 0.000000 7 H 3.686891 0.000000 8 O 3.126061 2.054363 0.000000 9 O 2.019042 2.054368 2.311998 0.000000 10 C 3.466684 4.320410 3.420285 2.931843 0.000000 11 C 3.914324 4.320248 2.931986 3.419889 1.341209 12 C 3.367042 4.335883 2.483147 3.490481 2.405019 13 C 3.405064 5.522349 3.791458 4.236529 2.874477 14 C 2.790571 5.522460 4.236629 3.791563 2.487891 15 C 2.218991 4.336062 3.490728 2.483208 1.514202 16 H 4.231107 4.739765 4.209650 3.414944 1.078588 17 H 4.935184 4.739455 3.415009 4.209139 2.162641 18 H 4.279628 4.776984 2.772988 4.338388 3.353146 19 H 4.474700 6.417559 4.638518 5.183081 3.291294 20 H 3.784699 6.417643 5.183151 4.638594 2.780093 21 H 2.539972 4.777260 4.338670 2.773160 2.187521 22 H 3.509309 5.872465 4.078938 4.693095 3.879598 23 H 2.564359 5.872725 4.693266 4.079250 3.453424 11 12 13 14 15 11 C 0.000000 12 C 1.514211 0.000000 13 C 2.487947 1.554977 0.000000 14 C 2.874435 2.537861 1.545438 0.000000 15 C 2.404970 2.603007 2.537864 1.554981 0.000000 16 H 2.162649 3.443875 3.879704 3.317081 2.245178 17 H 1.078591 2.245168 3.317160 3.879677 3.443830 18 H 2.187510 1.107148 2.214512 3.513652 3.709442 19 H 2.780273 2.185000 1.104330 2.189685 3.285758 20 H 3.291143 3.285668 2.189677 1.104332 2.184993 21 H 3.353122 3.709442 3.513653 2.214508 1.107147 22 H 3.453461 2.195662 1.103175 2.194958 3.299347 23 H 3.879595 3.299422 2.194961 1.103171 2.195671 16 17 18 19 20 16 H 0.000000 17 H 2.619784 0.000000 18 H 4.318831 2.457063 0.000000 19 H 4.161535 3.355299 2.525743 0.000000 20 H 3.355072 4.161392 4.185512 2.313362 0.000000 21 H 2.457112 4.318818 4.815271 4.185625 2.525798 22 H 4.912575 4.246139 2.556570 1.764893 2.916360 23 H 4.246058 4.912581 4.213769 2.916295 1.764896 21 22 23 21 H 0.000000 22 H 4.213667 0.000000 23 H 2.556503 2.329991 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): 2.0299427 1.1649636 1.0566169 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 387.7823439357 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000580 0.000000 0.000715 Rot= 1.000000 0.000000 0.000042 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113822913069 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=3.33D-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 -0.001087773 -0.000003592 0.000534381 2 6 0.000224044 -0.000017226 -0.000957823 3 6 0.000227436 0.000019583 -0.000961701 4 1 -0.000227314 -0.000000230 0.000009776 5 1 0.000011231 0.000006044 -0.000071947 6 1 0.000011663 -0.000005506 -0.000072362 7 1 -0.000065095 -0.000000319 0.000173427 8 8 -0.000211667 0.000039333 -0.000503799 9 8 -0.000212907 -0.000047548 -0.000502356 10 6 -0.001118563 -0.000102592 0.000067440 11 6 -0.001126883 0.000110788 0.000070314 12 6 0.001171600 0.000244761 -0.000120300 13 6 0.000745730 0.000106954 0.001069665 14 6 0.000753201 -0.000108656 0.001064884 15 6 0.001178640 -0.000241177 -0.000121917 16 1 -0.000393006 0.000115886 -0.000148373 17 1 -0.000394765 -0.000115625 -0.000148886 18 1 0.000161764 0.000002372 -0.000011442 19 1 0.000148332 -0.000028053 0.000168364 20 1 0.000148792 0.000026715 0.000167465 21 1 0.000162475 -0.000002109 -0.000011178 22 1 -0.000054160 -0.000008405 0.000153654 23 1 -0.000052776 0.000008603 0.000152715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178640 RMS 0.000443749 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032331659 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25508 NET REACTION COORDINATE UP TO THIS POINT = 4.63076 # 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 2.300721 -0.000487 0.326226 2 6 0 0.390471 0.779296 -0.797744 3 6 0 0.390218 -0.778678 -0.798475 4 1 0 2.117642 -0.000880 1.410263 5 1 0 0.374349 1.233514 -1.806338 6 1 0 0.374081 -1.231942 -1.807496 7 1 0 3.354801 -0.000563 0.015325 8 8 0 1.679707 1.154779 -0.267549 9 8 0 1.679268 -1.155062 -0.268444 10 6 0 -0.650940 -0.671336 1.465207 11 6 0 -0.650651 0.669969 1.465903 12 6 0 -0.767986 1.302458 0.094988 13 6 0 -2.078961 0.773877 -0.551752 14 6 0 -2.079274 -0.772523 -0.552553 15 6 0 -0.768511 -1.302324 0.093624 16 1 0 -0.574293 -1.310684 2.330223 17 1 0 -0.573725 1.308380 2.331589 18 1 0 -0.751624 2.408512 0.141297 19 1 0 -2.945262 1.156455 0.016583 20 1 0 -2.945721 -1.155331 0.015404 21 1 0 -0.752605 -2.408433 0.138750 22 1 0 -2.186161 1.166570 -1.576717 23 1 0 -2.186652 -1.164110 -1.577920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.349558 0.000000 3 C 2.349586 1.557974 0.000000 4 H 1.099389 2.909826 2.909894 0.000000 5 H 3.127538 1.106271 2.250545 3.861259 0.000000 6 H 3.127489 2.250543 1.106270 3.861281 2.465456 7 H 1.098974 3.171201 3.171196 1.864514 3.704659 8 O 1.439745 1.443685 2.383887 2.083839 2.019414 9 O 1.439750 2.383882 1.443692 2.083834 3.126216 10 C 3.234134 2.882675 2.493950 2.849136 3.922075 11 C 3.234033 2.493989 2.882601 2.848960 3.475020 12 C 3.341870 1.553284 2.543784 3.428627 2.219171 13 C 4.533442 2.481659 2.927139 4.696937 2.793560 14 C 4.533502 2.927097 2.481714 4.697039 3.408287 15 C 3.342016 2.543799 1.553286 3.428873 3.368450 16 H 3.741434 3.883679 3.316935 3.131840 4.948131 17 H 3.741264 3.316976 3.883593 3.131527 4.245808 18 H 3.892850 2.200119 3.513567 3.955772 2.538054 19 H 5.380959 3.454343 3.941380 5.377244 3.787980 20 H 5.381025 3.941340 3.454381 5.377362 4.477520 21 H 3.893090 3.513582 2.200122 3.956182 4.279856 22 H 5.011519 2.719524 3.320750 5.367281 2.571657 23 H 5.011617 3.320702 2.719623 5.367428 3.515608 6 7 8 9 10 6 H 0.000000 7 H 3.704545 0.000000 8 O 3.126105 2.054451 0.000000 9 O 2.019431 2.054459 2.309841 0.000000 10 C 3.474987 4.312546 3.430606 2.944385 0.000000 11 C 3.922050 4.312473 2.944565 3.430337 1.341305 12 C 3.368523 4.324532 2.478798 3.487196 2.405631 13 C 3.408462 5.517889 3.788594 4.233834 2.862867 14 C 2.793724 5.517932 4.233870 3.788626 2.474213 15 C 2.219173 4.324628 3.487344 2.478790 1.514334 16 H 4.245743 4.744781 4.231718 3.443228 1.078375 17 H 4.948090 4.744652 3.443409 4.231394 2.162372 18 H 4.279943 4.762587 2.765931 4.333149 3.353854 19 H 4.477693 6.405425 4.633688 5.177897 3.271580 20 H 3.788128 6.405471 5.177958 4.633690 2.757208 21 H 2.537996 4.762756 4.333324 2.765999 2.187997 22 H 3.515815 5.882096 4.081544 4.695007 3.871447 23 H 2.571898 5.882174 4.695003 4.081684 3.444105 11 12 13 14 15 11 C 0.000000 12 C 1.514337 0.000000 13 C 2.474227 1.554454 0.000000 14 C 2.862850 2.538569 1.546400 0.000000 15 C 2.405614 2.604782 2.538582 1.554456 0.000000 16 H 2.162375 3.444169 3.862020 3.296207 2.245031 17 H 1.078378 2.245029 3.296222 3.862008 3.444155 18 H 2.187992 1.107144 2.216793 3.516115 3.711180 19 H 2.757252 2.183574 1.104467 2.189705 3.284778 20 H 3.271546 3.284752 2.189699 1.104467 2.183567 21 H 3.353847 3.711181 3.516121 2.216788 1.107144 22 H 3.444117 2.196426 1.102839 2.195545 3.300789 23 H 3.871434 3.300787 2.195544 1.102836 2.196426 16 17 18 19 20 16 H 0.000000 17 H 2.619064 0.000000 18 H 4.319174 2.457502 0.000000 19 H 4.130520 3.317607 2.528882 0.000000 20 H 3.317558 4.130490 4.186990 2.311787 0.000000 21 H 2.457519 4.319171 4.816946 4.187015 2.528880 22 H 4.898886 4.230238 2.559666 1.764919 2.915991 23 H 4.230221 4.898878 4.216473 2.915982 1.764920 21 22 23 21 H 0.000000 22 H 4.216462 0.000000 23 H 2.559646 2.330680 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): 2.0281767 1.1669155 1.0586839 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 387.8811568507 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000822 0.000000 0.001005 Rot= 1.000000 0.000000 0.000157 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.114009206863 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 -0.000454893 -0.000001346 0.000504251 2 6 0.000048785 0.000007151 -0.000126338 3 6 0.000048875 -0.000006560 -0.000127098 4 1 -0.000120380 -0.000000090 -0.000160949 5 1 -0.000007243 0.000000484 -0.000007558 6 1 -0.000007360 -0.000000388 -0.000007637 7 1 -0.000189571 -0.000000142 0.000186872 8 8 0.000302566 -0.000197882 -0.000390819 9 8 0.000302813 0.000196295 -0.000393304 10 6 -0.000102470 -0.000050022 0.000076542 11 6 -0.000103725 0.000053180 0.000076859 12 6 0.000130199 -0.000001679 0.000036314 13 6 0.000027716 0.000020242 0.000178712 14 6 0.000029929 -0.000021090 0.000176907 15 6 0.000131664 0.000002716 0.000037191 16 1 -0.000050933 0.000052410 -0.000090546 17 1 -0.000051317 -0.000052630 -0.000091399 18 1 0.000015658 -0.000010075 0.000003613 19 1 0.000026849 -0.000005356 0.000015813 20 1 0.000026502 0.000004768 0.000015589 21 1 0.000015886 0.000010163 0.000003848 22 1 -0.000010033 -0.000005693 0.000042003 23 1 -0.000009515 0.000005544 0.000041135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504251 RMS 0.000140022 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 = 0.000000238 at pt 15 Maximum DWI gradient std dev = 0.088732042 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24026 NET REACTION COORDINATE UP TO THIS POINT = 4.87102 # 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 2.284939 -0.000532 0.343047 2 6 0 0.390770 0.779638 -0.801262 3 6 0 0.390510 -0.779003 -0.802012 4 1 0 2.063491 -0.000968 1.420232 5 1 0 0.372364 1.234374 -1.809416 6 1 0 0.372018 -1.232762 -1.810604 7 1 0 3.349212 -0.000603 0.069361 8 8 0 1.683520 1.152157 -0.276617 9 8 0 1.683099 -1.152462 -0.277630 10 6 0 -0.649348 -0.671320 1.465253 11 6 0 -0.649084 0.670036 1.465933 12 6 0 -0.765219 1.302454 0.094874 13 6 0 -2.078291 0.773931 -0.547784 14 6 0 -2.078565 -0.772620 -0.548600 15 6 0 -0.765709 -1.302296 0.093549 16 1 0 -0.575998 -1.310665 2.330322 17 1 0 -0.575484 1.308472 2.331652 18 1 0 -0.748260 2.408492 0.141188 19 1 0 -2.942679 1.156397 0.023503 20 1 0 -2.943112 -1.155381 0.022248 21 1 0 -0.749174 -2.408387 0.138734 22 1 0 -2.188984 1.166608 -1.572289 23 1 0 -2.189358 -1.164175 -1.573523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346484 0.000000 3 C 2.346495 1.558641 0.000000 4 H 1.099712 2.888317 2.888351 0.000000 5 H 3.133055 1.106118 2.251418 3.849235 0.000000 6 H 3.133029 2.251416 1.106118 3.849246 2.467137 7 H 1.098900 3.181059 3.181055 1.864922 3.730495 8 O 1.440271 1.444030 2.382707 2.086474 2.018752 9 O 1.440276 2.382711 1.444034 2.086474 3.124321 10 C 3.212373 2.885171 2.496675 2.794797 3.924158 11 C 3.212324 2.496694 2.885142 2.794709 3.477031 12 C 3.326083 1.553289 2.544127 3.384832 2.219245 13 C 4.520083 2.482045 2.927664 4.650582 2.794536 14 C 4.520102 2.927620 2.482054 4.650632 3.409507 15 C 3.326153 2.544127 1.553289 3.384954 3.369151 16 H 3.721648 3.887264 3.320891 3.083904 4.951165 17 H 3.721567 3.320913 3.887229 3.083749 4.248805 18 H 3.878716 2.199719 3.513765 3.917575 2.537559 19 H 5.363635 3.454572 3.941751 5.324667 3.788823 20 H 5.363684 3.941730 3.454577 5.324763 4.478650 21 H 3.878834 3.513768 2.199721 3.917778 4.280519 22 H 5.004670 2.720177 3.321524 5.329349 2.573194 23 H 5.004662 3.321424 2.720167 5.329385 3.517258 6 7 8 9 10 6 H 0.000000 7 H 3.730438 0.000000 8 O 3.124258 2.055015 0.000000 9 O 2.018759 2.055021 2.304619 0.000000 10 C 3.477016 4.287990 3.435323 2.951177 0.000000 11 C 3.924154 4.287953 2.951264 3.435198 1.341356 12 C 3.369195 4.315918 2.481313 3.487067 2.405649 13 C 3.409625 5.517115 3.790489 4.234622 2.860585 14 C 2.794592 5.517124 4.234622 3.790491 2.471543 15 C 2.219247 4.315966 3.487131 2.481307 1.514345 16 H 4.248773 4.715451 4.238754 3.453977 1.078187 17 H 4.951153 4.715388 3.454070 4.238602 2.162332 18 H 4.280566 4.753753 2.768843 4.332125 3.353829 19 H 4.478755 6.397550 4.635925 5.178738 3.267807 20 H 3.788856 6.397584 5.178781 4.635922 2.752804 21 H 2.537535 4.753841 4.332203 2.768874 2.187925 22 H 3.517458 5.893133 4.083536 4.695451 3.869770 23 H 2.573239 5.893108 4.695374 4.083552 3.442193 11 12 13 14 15 11 C 0.000000 12 C 1.514346 0.000000 13 C 2.471534 1.554511 0.000000 14 C 2.860597 2.538675 1.546551 0.000000 15 C 2.405646 2.604751 2.538681 1.554511 0.000000 16 H 2.162333 3.444042 3.858227 3.291716 2.244819 17 H 1.078187 2.244819 3.291704 3.858244 3.444038 18 H 2.187925 1.107137 2.217082 3.516389 3.711135 19 H 2.752767 2.183519 1.104453 2.189772 3.284704 20 H 3.267864 3.284729 2.189771 1.104452 2.183519 21 H 3.353828 3.711135 3.516391 2.217080 1.107137 22 H 3.442190 2.196587 1.102750 2.195618 3.300942 23 H 3.869763 3.300906 2.195616 1.102751 2.196585 16 17 18 19 20 16 H 0.000000 17 H 2.619137 0.000000 18 H 4.319040 2.457240 0.000000 19 H 4.124196 3.309726 2.529242 0.000000 20 H 3.309766 4.124267 4.187208 2.311778 0.000000 21 H 2.457242 4.319039 4.816879 4.187174 2.529221 22 H 4.895812 4.226613 2.560071 1.764854 2.915972 23 H 4.226629 4.895811 4.216746 2.915997 1.764854 21 22 23 21 H 0.000000 22 H 4.216781 0.000000 23 H 2.560081 2.330784 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 1.1685283 1.0611684 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 387.9892084940 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000696 -0.000001 0.000951 Rot= 1.000000 0.000000 0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.114056340796 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=3.38D-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 -0.000045876 -0.000001130 0.000031117 2 6 0.000032522 0.000007506 -0.000034703 3 6 0.000032654 -0.000007552 -0.000035025 4 1 0.000057575 -0.000000053 -0.000373254 5 1 -0.000004006 -0.000003644 -0.000000835 6 1 -0.000004104 0.000003724 -0.000000786 7 1 -0.000384583 -0.000000137 0.000093901 8 8 0.000125103 -0.000214373 0.000148404 9 8 0.000125712 0.000215226 0.000147644 10 6 0.000014935 -0.000007722 -0.000003050 11 6 0.000014728 0.000008342 -0.000003178 12 6 0.000013431 0.000001475 -0.000009793 13 6 -0.000000939 0.000001474 0.000020838 14 6 -0.000000824 -0.000001748 0.000021202 15 6 0.000013857 -0.000001298 -0.000009485 16 1 0.000001713 0.000000748 -0.000002386 17 1 0.000001673 -0.000000708 -0.000002450 18 1 0.000000527 -0.000000596 -0.000000585 19 1 0.000003576 -0.000000753 0.000001445 20 1 0.000003510 0.000000714 0.000001555 21 1 0.000000596 0.000000624 -0.000000535 22 1 -0.000000882 -0.000000902 0.000005021 23 1 -0.000000901 0.000000783 0.000004938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384583 RMS 0.000083132 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 = 0.000000805 at pt 23 Maximum DWI gradient std dev = 0.433320221 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25099 NET REACTION COORDINATE UP TO THIS POINT = 5.12201 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000305 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 2.366739 -0.000375 0.324606 2 6 0 0.597391 0.693080 -0.971202 3 6 0 0.597326 -0.692224 -0.971949 4 1 0 2.199427 -0.000810 1.409616 5 1 0 0.243062 1.421763 -1.674701 6 1 0 0.242581 -1.420445 -1.675660 7 1 0 3.412370 -0.000450 -0.007458 8 8 0 1.711568 1.164617 -0.246906 9 8 0 1.711108 -1.164708 -0.247828 10 6 0 -0.639676 -0.710406 1.445006 11 6 0 -0.639172 0.708795 1.445674 12 6 0 -1.040164 1.360494 0.300201 13 6 0 -2.117743 0.771858 -0.578003 14 6 0 -2.118333 -0.770478 -0.578661 15 6 0 -1.041277 -1.360730 0.299041 16 1 0 -0.166037 -1.248195 2.261251 17 1 0 -0.165266 1.245510 2.262458 18 1 0 -0.874751 2.431087 0.186164 19 1 0 -3.093460 1.136972 -0.189327 20 1 0 -3.094327 -1.135152 -0.190236 21 1 0 -0.876308 -2.431223 0.183681 22 1 0 -2.051865 1.158482 -1.611496 23 1 0 -2.052806 -1.156284 -1.612478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300129 0.000000 3 C 2.300116 1.385303 0.000000 4 H 1.097835 2.952338 2.952394 0.000000 5 H 3.244951 1.073051 2.255727 3.919705 0.000000 6 H 3.244952 2.255912 1.073014 3.919635 2.842209 7 H 1.097092 3.055142 3.055039 1.865296 3.853167 8 O 1.453644 1.410087 2.283656 2.083337 2.064275 9 O 1.453686 2.283640 1.410002 2.083322 3.298630 10 C 3.286026 3.055842 2.715175 2.926650 3.880457 11 C 3.285608 2.714890 3.055599 2.926172 3.320151 12 C 3.668726 2.177957 2.917771 3.684956 2.355984 13 C 4.639141 2.744588 3.109715 4.815143 2.683007 14 C 4.639485 3.109862 2.745105 4.815462 3.403441 15 C 3.669577 2.918370 2.178838 3.685772 3.645196 16 H 3.423829 3.847093 3.368295 2.806540 4.773653 17 H 3.423237 3.367994 3.846784 2.805784 3.962199 18 H 4.054434 2.554871 3.641882 4.106279 2.393963 19 H 5.601023 3.798783 4.192893 5.644982 3.663308 20 H 5.601431 4.192985 3.799416 5.645360 4.458657 21 H 4.055396 3.642364 2.555621 4.107307 4.421774 22 H 4.961401 2.764983 3.294290 5.342711 2.310845 23 H 4.961935 3.294681 2.765651 5.343187 3.452710 6 7 8 9 10 6 H 0.000000 7 H 3.853160 0.000000 8 O 3.298759 2.075438 0.000000 9 O 2.064141 2.075468 2.329325 0.000000 10 C 3.319803 4.362655 3.450598 2.932279 0.000000 11 C 3.879933 4.362295 2.932334 3.449896 1.419201 12 C 3.644597 4.666035 2.812424 3.774451 2.399916 13 C 3.403259 5.612854 3.863614 4.303418 2.911075 14 C 2.683240 5.613188 4.303812 3.863869 2.507042 15 C 2.356120 4.666827 3.775393 2.813026 1.377476 16 H 3.961807 4.416889 3.954480 3.134664 1.086189 17 H 4.773094 4.416380 3.134638 3.953665 2.172302 18 H 4.421439 4.932470 2.912137 4.450254 3.392480 19 H 4.458558 6.607013 4.805453 5.327760 3.479211 20 H 3.663719 6.607425 5.328112 4.805871 2.979889 21 H 2.393895 4.933351 4.451132 2.912900 2.146660 22 H 3.452458 5.811534 4.003196 4.627826 3.850873 23 H 2.311401 5.812072 4.628378 4.003672 3.397640 11 12 13 14 15 11 C 0.000000 12 C 1.377540 0.000000 13 C 2.507074 1.509606 0.000000 14 C 2.911030 2.544776 1.542336 0.000000 15 C 2.399873 2.721224 2.544782 1.509571 0.000000 16 H 2.172287 3.378620 3.993888 3.479191 2.151506 17 H 1.086179 2.151539 3.479185 3.993824 3.378592 18 H 2.146661 1.089282 2.209529 3.518731 3.797150 19 H 2.979949 2.122645 1.111936 2.177343 3.269323 20 H 3.479099 3.269306 2.177330 1.111947 2.122567 21 H 3.392429 3.797044 3.518672 2.209494 1.089256 22 H 3.397677 2.172310 1.105407 2.189076 3.319317 23 H 3.850867 3.319330 2.189083 1.105404 2.172302 16 17 18 19 20 16 H 0.000000 17 H 2.493705 0.000000 18 H 4.283151 2.493985 0.000000 19 H 4.501574 3.820648 2.595842 0.000000 20 H 3.820661 4.501406 4.217375 2.272125 0.000000 21 H 2.494061 4.283137 4.862311 4.217454 2.596002 22 H 4.934229 4.309796 2.497338 1.762937 2.892657 23 H 4.309771 4.934222 4.182362 2.892636 1.762949 21 22 23 21 H 0.000000 22 H 4.182174 0.000000 23 H 2.497160 2.314766 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): 1.9490105 1.0784825 0.9918541 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 381.9809191320 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= 0.005478 -0.000002 -0.004299 Rot= 1.000000 0.000001 -0.000502 0.000002 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.710647070315E-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=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.32D-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=9.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-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 0.000647886 -0.000005407 0.000356108 2 6 0.007926348 -0.002538420 -0.007700694 3 6 0.007912901 0.002532033 -0.007668436 4 1 0.000016932 -0.000000089 0.000019886 5 1 -0.000602895 0.000112622 0.000982091 6 1 -0.000613906 -0.000102580 0.000968878 7 1 0.000044668 0.000000437 0.000031569 8 8 0.000221196 0.000323766 0.000608806 9 8 0.000247787 -0.000324382 0.000619070 10 6 -0.000541088 -0.002520853 -0.000929437 11 6 -0.000554180 0.002537415 -0.000944837 12 6 -0.008157884 0.003127963 0.007035718 13 6 0.000331403 -0.000036009 0.000156126 14 6 0.000321132 0.000035794 0.000157207 15 6 -0.008144298 -0.003135454 0.006995754 16 1 0.000529119 0.000159912 -0.000256362 17 1 0.000529512 -0.000160394 -0.000255900 18 1 -0.000196755 0.000066521 0.000076573 19 1 -0.000120841 -0.000068553 -0.000230468 20 1 -0.000122509 0.000069031 -0.000235190 21 1 -0.000201823 -0.000073728 0.000083740 22 1 0.000261853 0.000027133 0.000064703 23 1 0.000265442 -0.000026758 0.000065095 ------------------------------------------------------------------- Cartesian Forces: Max 0.008157884 RMS 0.002766744 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 = 0.000020543 at pt 18 Maximum DWI gradient std dev = 0.030602434 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.25782 # 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 2.367780 -0.000380 0.325171 2 6 0 0.610611 0.687985 -0.983653 3 6 0 0.610513 -0.687136 -0.984356 4 1 0 2.199776 -0.000809 1.410039 5 1 0 0.230551 1.427730 -1.660198 6 1 0 0.229990 -1.426271 -1.661269 7 1 0 3.413389 -0.000441 -0.006800 8 8 0 1.711967 1.165046 -0.246147 9 8 0 1.711531 -1.165143 -0.247066 10 6 0 -0.640734 -0.714906 1.443047 11 6 0 -0.640242 0.713311 1.443716 12 6 0 -1.053440 1.365321 0.312265 13 6 0 -2.117377 0.771811 -0.577709 14 6 0 -2.117973 -0.770433 -0.578372 15 6 0 -1.054525 -1.365561 0.311067 16 1 0 -0.155568 -1.245726 2.257113 17 1 0 -0.154797 1.243043 2.258319 18 1 0 -0.879361 2.433264 0.188286 19 1 0 -3.096288 1.135688 -0.194254 20 1 0 -3.097174 -1.133870 -0.195227 21 1 0 -0.880998 -2.433438 0.185891 22 1 0 -2.046683 1.158784 -1.610551 23 1 0 -2.047576 -1.156574 -1.611545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296630 0.000000 3 C 2.296624 1.375121 0.000000 4 H 1.097800 2.954597 2.954645 0.000000 5 H 3.247912 1.072092 2.252507 3.917260 0.000000 6 H 3.247962 2.252580 1.072068 3.917260 2.854001 7 H 1.097042 3.046922 3.046847 1.865554 3.860551 8 O 1.454206 1.408718 2.277879 2.083298 2.064736 9 O 1.454232 2.277865 1.408662 2.083279 3.303518 10 C 3.288062 3.069664 2.731057 2.929082 3.870420 11 C 3.287658 2.730823 3.069392 2.928617 3.301962 12 C 3.683756 2.215232 2.943220 3.695245 2.354387 13 C 4.639839 2.759300 3.120139 4.815173 2.667354 14 C 4.640189 3.120322 2.759782 4.815502 3.393793 15 C 3.684575 2.943812 2.216017 3.696046 3.652366 16 H 3.413293 3.850822 3.377280 2.795531 4.758337 17 H 3.412705 3.377028 3.850484 2.794774 3.941748 18 H 4.060207 2.576714 3.651260 4.110775 2.379053 19 H 5.605042 3.816372 4.205630 5.649219 3.647210 20 H 5.605474 4.205763 3.816967 5.649636 4.447661 21 H 4.061248 3.651851 2.577529 4.111860 4.421788 22 H 4.957637 2.770535 3.295486 5.338635 2.293598 23 H 4.958127 3.295847 2.771132 5.339079 3.445411 6 7 8 9 10 6 H 0.000000 7 H 3.860607 0.000000 8 O 3.303597 2.076170 0.000000 9 O 2.064732 2.076193 2.330190 0.000000 10 C 3.301663 4.364451 3.452941 2.931270 0.000000 11 C 3.869890 4.364099 2.931312 3.452270 1.428218 12 C 3.651714 4.681845 2.828323 3.789613 2.403401 13 C 3.393494 5.613527 3.863734 4.303679 2.911058 14 C 2.667531 5.613871 4.304056 3.864021 2.504287 15 C 2.354522 4.682611 3.790507 2.828912 1.369654 16 H 3.941442 4.406074 3.945354 3.124654 1.086213 17 H 4.757779 4.405561 3.124619 3.944552 2.175860 18 H 4.421258 4.938489 2.917548 4.455422 3.397402 19 H 4.447460 6.610736 4.808625 5.330266 3.483561 20 H 3.647575 6.611172 5.330614 4.809086 2.982209 21 H 2.379218 4.939470 4.456368 2.918429 2.142784 22 H 3.445043 5.807598 3.998635 4.624273 3.848618 23 H 2.294018 5.808097 4.624759 3.999095 3.391874 11 12 13 14 15 11 C 0.000000 12 C 1.369682 0.000000 13 C 2.504299 1.508732 0.000000 14 C 2.911018 2.547138 1.542244 0.000000 15 C 2.403380 2.730882 2.547143 1.508709 0.000000 16 H 2.175857 3.377303 3.994417 3.480935 2.146992 17 H 1.086209 2.147006 3.480924 3.994366 3.377294 18 H 2.142783 1.089117 2.209040 3.519318 3.804842 19 H 2.982199 2.117197 1.112525 2.176682 3.268087 20 H 3.483494 3.268081 2.176675 1.112529 2.117175 21 H 3.397370 3.804771 3.519282 2.209025 1.089102 22 H 3.391912 2.174031 1.105218 2.189144 3.324050 23 H 3.848595 3.324050 2.189145 1.105218 2.173997 16 17 18 19 20 16 H 0.000000 17 H 2.488769 0.000000 18 H 4.282393 2.495327 0.000000 19 H 4.508677 3.831320 2.597077 0.000000 20 H 3.831387 4.508568 4.217845 2.269558 0.000000 21 H 2.495369 4.282387 4.866703 4.217901 2.597223 22 H 4.931207 4.307491 2.494545 1.762981 2.891874 23 H 4.307453 4.931188 4.182231 2.891881 1.762989 21 22 23 21 H 0.000000 22 H 4.182115 0.000000 23 H 2.494406 2.315358 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): 1.9431154 1.0747615 0.9887950 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 381.7363875549 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000084 0.000001 0.000201 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.942960038833E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-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=7.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.42D-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=9.69D-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 0.001069541 -0.000002473 0.000588210 2 6 0.012484350 -0.003633783 -0.012139571 3 6 0.012462273 0.003636551 -0.012113300 4 1 0.000032706 0.000000138 0.000033410 5 1 -0.000831387 0.000272427 0.001222321 6 1 -0.000831787 -0.000271778 0.001220087 7 1 0.000084208 0.000000177 0.000057241 8 8 0.000648472 0.000532305 0.000984186 9 8 0.000658662 -0.000537791 0.000983232 10 6 -0.000814645 -0.003500091 -0.001264998 11 6 -0.000815997 0.003505024 -0.001257429 12 6 -0.012851559 0.004901927 0.010923011 13 6 0.000213746 -0.000013598 0.000399621 14 6 0.000214831 0.000011638 0.000394740 15 6 -0.012834197 -0.004899732 0.010903336 16 1 0.000812370 0.000218006 -0.000356036 17 1 0.000812195 -0.000218002 -0.000356052 18 1 -0.000465974 0.000196764 0.000239191 19 1 -0.000251470 -0.000119251 -0.000449697 20 1 -0.000251057 0.000119162 -0.000450788 21 1 -0.000468117 -0.000197868 0.000240736 22 1 0.000461059 0.000024922 0.000099601 23 1 0.000461779 -0.000024675 0.000098947 ------------------------------------------------------------------- Cartesian Forces: Max 0.012851559 RMS 0.004323755 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 = 0.000015895 at pt 45 Maximum DWI gradient std dev = 0.019012799 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.51560 # 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 2.368940 -0.000383 0.325805 2 6 0 0.623986 0.684024 -0.996544 3 6 0 0.623867 -0.683172 -0.997221 4 1 0 2.200228 -0.000808 1.410512 5 1 0 0.220212 1.432909 -1.647541 6 1 0 0.219653 -1.431441 -1.648625 7 1 0 3.414558 -0.000440 -0.006030 8 8 0 1.712617 1.165483 -0.245353 9 8 0 1.712187 -1.165583 -0.246273 10 6 0 -0.641621 -0.718566 1.441705 11 6 0 -0.641129 0.716977 1.442381 12 6 0 -1.067109 1.370465 0.323947 13 6 0 -2.117327 0.771814 -0.577207 14 6 0 -2.117921 -0.770437 -0.577875 15 6 0 -1.068177 -1.370703 0.322729 16 1 0 -0.145325 -1.243309 2.253086 17 1 0 -0.144555 1.240625 2.254294 18 1 0 -0.886302 2.436202 0.192120 19 1 0 -3.099991 1.134176 -0.200478 20 1 0 -3.100871 -1.132359 -0.201458 21 1 0 -0.887961 -2.436384 0.189739 22 1 0 -2.040541 1.158977 -1.609420 23 1 0 -2.041429 -1.156766 -1.610422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293879 0.000000 3 C 2.293879 1.367196 0.000000 4 H 1.097750 2.957609 2.957654 0.000000 5 H 3.250454 1.071289 2.250256 3.915060 0.000000 6 H 3.250498 2.250308 1.071271 3.915062 2.864351 7 H 1.097010 3.039227 3.039168 1.865795 3.866898 8 O 1.454725 1.407553 2.273369 2.083240 2.065168 9 O 1.454748 2.273353 1.407511 2.083224 3.307825 10 C 3.290061 3.084490 2.747921 2.931254 3.861999 11 C 3.289660 2.747719 3.084200 2.930791 3.286652 12 C 3.699414 2.252710 2.970237 3.706279 2.355389 13 C 4.640938 2.774590 3.131698 4.815521 2.654571 14 C 4.641287 3.131900 2.775043 4.815851 3.386116 15 C 3.700211 2.970825 2.253437 3.707069 3.660895 16 H 3.403059 3.855716 3.386725 2.784844 4.744539 17 H 3.402474 3.386504 3.855362 2.784085 3.923562 18 H 4.068344 2.600773 3.664101 4.117058 2.369666 19 H 5.610117 3.834628 4.219558 5.654715 3.634141 20 H 5.610544 4.219712 3.835189 5.655130 4.438619 21 H 4.069401 3.664723 2.601586 4.118158 4.424372 22 H 4.953053 2.775050 3.296569 5.333780 2.277607 23 H 4.953539 3.296937 2.775627 5.334223 3.438432 6 7 8 9 10 6 H 0.000000 7 H 3.866950 0.000000 8 O 3.307889 2.076838 0.000000 9 O 2.065171 2.076859 2.331067 0.000000 10 C 3.286354 4.366260 3.455176 2.930785 0.000000 11 C 3.861471 4.365911 2.930823 3.454516 1.435543 12 C 3.660256 4.698256 2.844819 3.805414 2.407172 13 C 3.385814 5.614656 3.864398 4.304439 2.911176 14 C 2.654747 5.615000 4.304808 3.864690 2.502170 15 C 2.355510 4.699002 3.806281 2.845393 1.363577 16 H 3.923257 4.395576 3.936550 3.114993 1.086280 17 H 4.743981 4.395064 3.114959 3.935754 2.178486 18 H 4.423815 4.947109 2.925832 4.462868 3.402043 19 H 4.438418 6.615475 4.812919 5.333671 3.488983 20 H 3.634504 6.615908 5.334010 4.813381 2.986490 21 H 2.369873 4.948113 4.463827 2.926740 2.139860 22 H 3.438063 5.802863 3.993359 4.620035 3.845973 23 H 2.278024 5.803357 4.620510 3.993822 3.386290 11 12 13 14 15 11 C 0.000000 12 C 1.363598 0.000000 13 C 2.502179 1.507786 0.000000 14 C 2.911142 2.549696 1.542251 0.000000 15 C 2.407156 2.741169 2.549702 1.507769 0.000000 16 H 2.178482 3.376845 3.995006 3.482683 2.143400 17 H 1.086276 2.143409 3.482673 3.994962 3.376841 18 H 2.139860 1.088974 2.208500 3.520271 3.813485 19 H 2.986477 2.112691 1.113042 2.175878 3.267482 20 H 3.488922 3.267471 2.175872 1.113044 2.112682 21 H 3.402017 3.813424 3.520238 2.208486 1.088962 22 H 3.386326 2.174904 1.105104 2.189226 3.328359 23 H 3.845953 3.328360 2.189227 1.105104 2.174870 16 17 18 19 20 16 H 0.000000 17 H 2.483934 0.000000 18 H 4.281989 2.496429 0.000000 19 H 4.516909 3.843415 2.598042 0.000000 20 H 3.843481 4.516810 4.218275 2.266535 0.000000 21 H 2.496465 4.281989 4.872587 4.218323 2.598170 22 H 4.927654 4.304615 2.491810 1.762999 2.890825 23 H 4.304578 4.927640 4.182451 2.890833 1.763006 21 22 23 21 H 0.000000 22 H 4.182347 0.000000 23 H 2.491684 2.315743 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): 1.9364264 1.0706113 0.9854448 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 381.4437267041 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000086 0.000000 0.000180 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.124544086431E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=7.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-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 0.001365602 -0.000003080 0.000750413 2 6 0.014697973 -0.003234225 -0.014509253 3 6 0.014675170 0.003237593 -0.014482325 4 1 0.000049135 0.000000125 0.000044091 5 1 -0.000760296 0.000307946 0.001164172 6 1 -0.000760100 -0.000307533 0.001163101 7 1 0.000114298 0.000000041 0.000077637 8 8 0.001157740 0.000627467 0.001177922 9 8 0.001166036 -0.000632390 0.001176801 10 6 -0.000802365 -0.003331528 -0.000943635 11 6 -0.000803722 0.003335777 -0.000936812 12 6 -0.015285539 0.005902935 0.012431887 13 6 -0.000161510 0.000042262 0.000700966 14 6 -0.000158789 -0.000044191 0.000695740 15 6 -0.015267544 -0.005900473 0.012409060 16 1 0.000916421 0.000235096 -0.000389264 17 1 0.000916331 -0.000235284 -0.000389142 18 1 -0.000775616 0.000311528 0.000448815 19 1 -0.000375945 -0.000156611 -0.000649240 20 1 -0.000375267 0.000156639 -0.000649698 21 1 -0.000777230 -0.000312107 0.000449750 22 1 0.000622425 0.000012622 0.000129872 23 1 0.000622789 -0.000012608 0.000129141 ------------------------------------------------------------------- Cartesian Forces: Max 0.015285539 RMS 0.005054053 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 = 0.000010560 at pt 45 Maximum DWI gradient std dev = 0.010373892 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 0.77341 # 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 2.370221 -0.000385 0.326503 2 6 0 0.637455 0.681109 -1.009776 3 6 0 0.637315 -0.680254 -1.010429 4 1 0 2.200798 -0.000807 1.411037 5 1 0 0.212528 1.437320 -1.637262 6 1 0 0.211972 -1.435846 -1.638354 7 1 0 3.415896 -0.000440 -0.005121 8 8 0 1.713547 1.165913 -0.244551 9 8 0 1.713122 -1.166017 -0.245471 10 6 0 -0.642349 -0.721457 1.440904 11 6 0 -0.641858 0.719871 1.441586 12 6 0 -1.081058 1.375779 0.335274 13 6 0 -2.117666 0.771866 -0.576480 14 6 0 -2.118257 -0.770491 -0.577152 15 6 0 -1.082110 -1.376015 0.334035 16 1 0 -0.135515 -1.241018 2.249233 17 1 0 -0.134746 1.238330 2.250443 18 1 0 -0.895891 2.439918 0.197880 19 1 0 -3.104590 1.132515 -0.208069 20 1 0 -3.105462 -1.130697 -0.209052 21 1 0 -0.897564 -2.440104 0.195506 22 1 0 -2.033419 1.159005 -1.608085 23 1 0 -2.034304 -1.156795 -1.609095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291845 0.000000 3 C 2.291849 1.361362 0.000000 4 H 1.097688 2.961315 2.961355 0.000000 5 H 3.252539 1.070587 2.248884 3.913253 0.000000 6 H 3.252576 2.248921 1.070573 3.913253 2.873166 7 H 1.097001 3.032092 3.032047 1.866003 3.872029 8 O 1.455189 1.406620 2.270061 2.083175 2.065518 9 O 1.455208 2.270043 1.406588 2.083161 3.311530 10 C 3.292023 3.100148 2.765551 2.933208 3.855676 11 C 3.291626 2.765379 3.099840 2.932746 3.274754 12 C 3.715539 2.290199 2.998499 3.717907 2.359671 13 C 4.642508 2.790461 3.144342 4.816262 2.645352 14 C 4.642854 3.144560 2.790887 4.816591 3.380950 15 C 3.716316 2.999081 2.290871 3.718685 3.671097 16 H 3.393343 3.861761 3.396634 2.774717 4.732808 17 H 3.392761 3.396442 3.861390 2.773955 3.908254 18 H 4.079106 2.627354 3.680516 4.125332 2.366757 19 H 5.616297 3.853492 4.234592 5.661543 3.624744 20 H 5.616718 4.234763 3.854021 5.661954 4.432104 21 H 4.080173 3.681163 2.628157 4.126443 4.430097 22 H 4.947612 2.778476 3.297406 5.328119 2.263313 23 H 4.948097 3.297782 2.779036 5.328564 3.431979 6 7 8 9 10 6 H 0.000000 7 H 3.872076 0.000000 8 O 3.311581 2.077426 0.000000 9 O 2.065523 2.077445 2.331930 0.000000 10 C 3.274454 4.368090 3.457336 2.930826 0.000000 11 C 3.855149 4.367743 2.930861 3.456684 1.441328 12 C 3.670473 4.715130 2.861828 3.821706 2.411076 13 C 3.380648 5.616335 3.865701 4.305798 2.911428 14 C 2.645527 5.616677 4.306160 3.865996 2.500652 15 C 2.359777 4.715856 3.822547 2.862386 1.359042 16 H 3.907946 4.385621 3.928271 3.105903 1.086379 17 H 4.732249 4.385109 3.105870 3.927479 2.180317 18 H 4.429521 4.958635 2.937346 4.472837 3.406418 19 H 4.431905 6.621293 4.818392 5.338071 3.495563 20 H 3.625105 6.621720 5.338401 4.818851 2.992784 21 H 2.366992 4.959653 4.473803 2.938272 2.137732 22 H 3.431611 5.797314 3.987359 4.615086 3.842857 23 H 2.263732 5.797808 4.615555 3.987827 3.380762 11 12 13 14 15 11 C 0.000000 12 C 1.359058 0.000000 13 C 2.500660 1.506839 0.000000 14 C 2.911398 2.552407 1.542358 0.000000 15 C 2.411064 2.751795 2.552412 1.506825 0.000000 16 H 2.180312 3.377117 3.995658 3.484410 2.140619 17 H 1.086376 2.140624 3.484402 3.995620 3.377117 18 H 2.137732 1.088832 2.207887 3.521588 3.822899 19 H 2.992773 2.109285 1.113469 2.174974 3.267572 20 H 3.495504 3.267556 2.174969 1.113471 2.109283 21 H 3.406398 3.822849 3.521557 2.207872 1.088822 22 H 3.380795 2.175001 1.105072 2.189287 3.332139 23 H 3.842842 3.332144 2.189287 1.105072 2.174968 16 17 18 19 20 16 H 0.000000 17 H 2.479348 0.000000 18 H 4.281998 2.497232 0.000000 19 H 4.526301 3.856871 2.598548 0.000000 20 H 3.856932 4.526208 4.218659 2.263212 0.000000 21 H 2.497263 4.282002 4.880023 4.218702 2.598659 22 H 4.923521 4.301104 2.489220 1.762996 2.889516 23 H 4.301069 4.923513 4.183000 2.889521 1.763003 21 22 23 21 H 0.000000 22 H 4.182906 0.000000 23 H 2.489106 2.315801 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): 1.9290890 1.0660381 0.9818148 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 381.1044545527 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.157684728290E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=7.00D-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=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-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 0.001552771 -0.000003210 0.000847407 2 6 0.015448810 -0.002472170 -0.015425016 3 6 0.015427227 0.002476375 -0.015399058 4 1 0.000061259 0.000000110 0.000051087 5 1 -0.000544013 0.000282226 0.000937940 6 1 -0.000543744 -0.000282203 0.000937296 7 1 0.000136687 -0.000000066 0.000096170 8 8 0.001636683 0.000631309 0.001210722 9 8 0.001643419 -0.000636027 0.001209733 10 6 -0.000712698 -0.002769020 -0.000533543 11 6 -0.000714073 0.002772043 -0.000526881 12 6 -0.016179504 0.006191760 0.012709884 13 6 -0.000640013 0.000097860 0.000979285 14 6 -0.000636266 -0.000099667 0.000973878 15 6 -0.016161915 -0.006188661 0.012687229 16 1 0.000908038 0.000226931 -0.000383966 17 1 0.000907992 -0.000227218 -0.000383821 18 1 -0.001064794 0.000400844 0.000656252 19 1 -0.000469547 -0.000171361 -0.000806480 20 1 -0.000468666 0.000171534 -0.000806557 21 1 -0.001065921 -0.000401257 0.000656678 22 1 0.000739066 -0.000006763 0.000156246 23 1 0.000739204 0.000006632 0.000155515 ------------------------------------------------------------------- Cartesian Forces: Max 0.016179504 RMS 0.005287391 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 = 0.000006430 at pt 34 Maximum DWI gradient std dev = 0.007224049 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03122 # 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 2.371614 -0.000388 0.327257 2 6 0 0.650956 0.678999 -1.023194 3 6 0 0.650799 -0.678140 -1.023826 4 1 0 2.201454 -0.000805 1.411605 5 1 0 0.207637 1.440952 -1.629628 6 1 0 0.207084 -1.439477 -1.630725 7 1 0 3.417409 -0.000441 -0.004036 8 8 0 1.714753 1.166316 -0.243781 9 8 0 1.714332 -1.166423 -0.244701 10 6 0 -0.642964 -0.723719 1.440496 11 6 0 -0.642475 0.722135 1.441184 12 6 0 -1.095148 1.381067 0.346317 13 6 0 -2.118419 0.771959 -0.575539 14 6 0 -2.119007 -0.770585 -0.576215 15 6 0 -1.096185 -1.381301 0.345058 16 1 0 -0.126315 -1.238891 2.245583 17 1 0 -0.125546 1.236200 2.246794 18 1 0 -0.908119 2.444308 0.205578 19 1 0 -3.109951 1.130848 -0.216919 20 1 0 -3.110813 -1.129026 -0.217903 21 1 0 -0.909802 -2.444499 0.203207 22 1 0 -2.025388 1.158837 -1.606530 23 1 0 -2.026272 -1.156628 -1.607547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290404 0.000000 3 C 2.290410 1.357139 0.000000 4 H 1.097618 2.965540 2.965576 0.000000 5 H 3.254175 1.069984 2.248097 3.911914 0.000000 6 H 3.254206 2.248123 1.069973 3.911912 2.880430 7 H 1.097015 3.025489 3.025455 1.866169 3.875926 8 O 1.455592 1.405926 2.267706 2.083111 2.065768 9 O 1.455607 2.267687 1.405902 2.083099 3.314598 10 C 3.293963 3.116347 2.783664 2.934988 3.851621 11 C 3.293570 2.783520 3.116023 2.934527 3.266385 12 C 3.731919 2.327518 3.027532 3.729879 2.367528 13 C 4.644561 2.806862 3.157897 4.817386 2.639922 14 C 4.644904 3.158129 2.807262 4.817714 3.378438 15 C 3.732675 3.028110 2.328139 3.730645 3.682994 16 H 3.384304 3.868767 3.406961 2.765300 4.723382 17 H 3.383723 3.406796 3.868381 2.764535 3.896098 18 H 4.092431 2.656485 3.700181 4.135520 2.370572 19 H 5.623467 3.872812 4.250503 5.669546 3.619157 20 H 5.623879 4.250689 3.873310 5.669952 4.428303 21 H 4.093501 3.700846 2.657274 4.136638 4.438996 22 H 4.941352 2.780889 3.297879 5.321664 2.250894 23 H 4.941838 3.298264 2.781437 5.322112 3.426115 6 7 8 9 10 6 H 0.000000 7 H 3.875967 0.000000 8 O 3.314640 2.077940 0.000000 9 O 2.065773 2.077956 2.332739 0.000000 10 C 3.266082 4.369947 3.459459 2.931335 0.000000 11 C 3.851096 4.369603 2.931370 3.458815 1.445854 12 C 3.682386 4.732280 2.879215 3.838253 2.414917 13 C 3.378140 5.618594 3.867659 4.307755 2.911771 14 C 2.640095 5.618933 4.308110 3.867955 2.499605 15 C 2.367618 4.732987 3.839070 2.879756 1.355657 16 H 3.895786 4.376360 3.920649 3.097539 1.086505 17 H 4.722822 4.375849 3.097507 3.919860 2.181541 18 H 4.438409 4.973020 2.952058 4.485240 3.410531 19 H 4.428108 6.628089 4.824910 5.343401 3.503208 20 H 3.619514 6.628508 5.343721 4.825364 3.000806 21 H 2.370824 4.974044 4.486209 2.952995 2.136158 22 H 3.425749 5.791023 3.980679 4.609438 3.839203 23 H 2.251316 5.791518 4.609903 3.981152 3.375132 11 12 13 14 15 11 C 0.000000 12 C 1.355669 0.000000 13 C 2.499612 1.505960 0.000000 14 C 2.911745 2.555183 1.542544 0.000000 15 C 2.414909 2.762368 2.555188 1.505949 0.000000 16 H 2.181536 3.377874 3.996338 3.486068 2.138439 17 H 1.086502 2.138441 3.486062 3.996306 3.377877 18 H 2.136158 1.088700 2.207198 3.523207 3.832767 19 H 3.000798 2.106960 1.113798 2.174054 3.268327 20 H 3.503149 3.268305 2.174050 1.113799 2.106963 21 H 3.410516 3.832726 3.523180 2.207184 1.088692 22 H 3.375162 2.174475 1.105112 2.189288 3.335328 23 H 3.839193 3.335337 2.189287 1.105112 2.174444 16 17 18 19 20 16 H 0.000000 17 H 2.475092 0.000000 18 H 4.282382 2.497701 0.000000 19 H 4.536702 3.871390 2.598413 0.000000 20 H 3.871441 4.536611 4.218995 2.259874 0.000000 21 H 2.497727 4.282388 4.888808 4.219036 2.598509 22 H 4.918775 4.296917 2.486858 1.762974 2.888035 23 H 4.296884 4.918774 4.183830 2.888036 1.762981 21 22 23 21 H 0.000000 22 H 4.183743 0.000000 23 H 2.486754 2.315466 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): 1.9213625 1.0610987 0.9779585 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 380.7276436708 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.191347802442E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=6.61D-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=7.88D-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=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-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 0.001657080 -0.000003079 0.000896582 2 6 0.015352034 -0.001755138 -0.015401995 3 6 0.015332694 0.001759799 -0.015378238 4 1 0.000066743 0.000000092 0.000054709 5 1 -0.000283331 0.000231906 0.000648259 6 1 -0.000283122 -0.000232012 0.000647908 7 1 0.000152604 -0.000000139 0.000113901 8 8 0.002032663 0.000568600 0.001116599 9 8 0.002038028 -0.000573164 0.001115935 10 6 -0.000620133 -0.002157363 -0.000200771 11 6 -0.000621730 0.002159433 -0.000194603 12 6 -0.016126732 0.005982206 0.012361822 13 6 -0.001115272 0.000136498 0.001200835 14 6 -0.001110902 -0.000138089 0.001195456 15 6 -0.016110369 -0.005979002 0.012340613 16 1 0.000835676 0.000205051 -0.000357181 17 1 0.000835653 -0.000205375 -0.000357026 18 1 -0.001303167 0.000457146 0.000833348 19 1 -0.000525975 -0.000164258 -0.000913684 20 1 -0.000525019 0.000164547 -0.000913556 21 1 -0.001303888 -0.000457423 0.000833399 22 1 0.000813219 -0.000028423 0.000179200 23 1 0.000813247 0.000028188 0.000178489 ------------------------------------------------------------------- Cartesian Forces: Max 0.016126732 RMS 0.005232578 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 = 0.000003884 at pt 34 Maximum DWI gradient std dev = 0.005231773 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28905 # 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 2.373109 -0.000391 0.328061 2 6 0 0.664460 0.677481 -1.036665 3 6 0 0.664286 -0.676618 -1.037276 4 1 0 2.202147 -0.000805 1.412206 5 1 0 0.205494 1.443851 -1.624714 6 1 0 0.204944 -1.442375 -1.625814 7 1 0 3.419096 -0.000443 -0.002738 8 8 0 1.716224 1.166672 -0.243086 9 8 0 1.715806 -1.166782 -0.244007 10 6 0 -0.643509 -0.725482 1.440363 11 6 0 -0.643021 0.723900 1.441056 12 6 0 -1.109282 1.386171 0.357131 13 6 0 -2.119587 0.772076 -0.574402 14 6 0 -2.120171 -0.770705 -0.575083 15 6 0 -1.110306 -1.386402 0.355854 16 1 0 -0.117859 -1.236959 2.242165 17 1 0 -0.117090 1.234265 2.243379 18 1 0 -0.922869 2.449235 0.215130 19 1 0 -3.115907 1.129312 -0.226862 20 1 0 -3.116758 -1.127487 -0.227843 21 1 0 -0.924558 -2.449428 0.212758 22 1 0 -2.016555 1.158457 -1.604735 23 1 0 -2.017439 -1.156251 -1.605760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289425 0.000000 3 C 2.289433 1.354099 0.000000 4 H 1.097542 2.970105 2.970135 0.000000 5 H 3.255414 1.069474 2.247657 3.911079 0.000000 6 H 3.255440 2.247675 1.069465 3.911076 2.886227 7 H 1.097050 3.019372 3.019348 1.866288 3.878664 8 O 1.455934 1.405447 2.266060 2.083054 2.065921 9 O 1.455945 2.266041 1.405429 2.083044 3.317047 10 C 3.295900 3.132851 2.802037 2.936615 3.849872 11 C 3.295511 2.801921 3.132512 2.936156 3.261481 12 C 3.748393 2.364544 3.056962 3.741985 2.379007 13 C 4.647092 2.823748 3.172211 4.818853 2.638265 14 C 4.647432 3.172455 2.824124 4.819181 3.378565 15 C 3.749130 3.057534 2.365118 3.742740 3.696527 16 H 3.376065 3.876574 3.417669 2.756690 4.716360 17 H 3.375486 3.417530 3.876173 2.755922 3.887175 18 H 4.108149 2.688069 3.722706 4.147459 2.380972 19 H 5.631471 3.892442 4.267085 5.678504 3.617269 20 H 5.631875 4.267284 3.892911 5.678902 4.427233 21 H 4.109220 3.723385 2.688841 4.148581 4.450949 22 H 4.934347 2.782424 3.297942 5.314440 2.240391 23 H 4.934834 3.298337 2.782961 5.314893 3.420866 6 7 8 9 10 6 H 0.000000 7 H 3.878701 0.000000 8 O 3.317082 2.078389 0.000000 9 O 2.065925 2.078402 2.333454 0.000000 10 C 3.261173 4.371840 3.461587 2.932271 0.000000 11 C 3.849348 4.371499 2.932306 3.460950 1.449382 12 C 3.695935 4.749570 2.896882 3.854875 2.418557 13 C 3.378270 5.621442 3.870262 4.310287 2.912176 14 C 2.638434 5.621776 4.310636 3.870557 2.498920 15 C 2.379080 4.750258 3.855669 2.897408 1.353098 16 H 3.886856 4.367907 3.913793 3.090033 1.086647 17 H 4.715799 4.367397 3.090003 3.913007 2.182328 18 H 4.450356 4.990096 2.969805 4.499888 3.414391 19 H 4.427041 6.635725 4.832303 5.349560 3.511787 20 H 3.617621 6.636135 5.349870 4.832751 3.010229 21 H 2.381234 4.991122 4.500856 2.970747 2.134946 22 H 3.420502 5.784095 3.973386 4.603134 3.834985 23 H 2.240816 5.784591 4.603595 3.973865 3.369289 11 12 13 14 15 11 C 0.000000 12 C 1.353107 0.000000 13 C 2.498928 1.505185 0.000000 14 C 2.912152 2.557935 1.542781 0.000000 15 C 2.418551 2.772574 2.557940 1.505177 0.000000 16 H 2.182324 3.378918 3.997022 3.487625 2.136691 17 H 1.086645 2.136692 3.487621 3.996994 3.378923 18 H 2.134946 1.088586 2.206435 3.525050 3.842792 19 H 3.010228 2.105603 1.114026 2.173203 3.269680 20 H 3.511727 3.269653 2.173199 1.114026 2.105609 21 H 3.414380 3.842758 3.525026 2.206422 1.088579 22 H 3.369315 2.173457 1.105212 2.189197 3.337890 23 H 3.834981 3.337903 2.189196 1.105212 2.173428 16 17 18 19 20 16 H 0.000000 17 H 2.471225 0.000000 18 H 4.283100 2.497844 0.000000 19 H 4.547925 3.886644 2.597493 0.000000 20 H 3.886684 4.547836 4.219279 2.256799 0.000000 21 H 2.497866 4.283109 4.898664 4.219319 2.597575 22 H 4.913421 4.292050 2.484787 1.762941 2.886489 23 H 4.292020 4.913426 4.184884 2.886484 1.762948 21 22 23 21 H 0.000000 22 H 4.184803 0.000000 23 H 2.484694 2.314708 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): 1.9134650 1.0558476 0.9739238 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 380.3220118193 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.224208410369E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=6.26D-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=7.13D-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=2.14D-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 0.001699913 -0.000002808 0.000912912 2 6 0.014785421 -0.001202956 -0.014798626 3 6 0.014768802 0.001207793 -0.014777766 4 1 0.000064635 0.000000077 0.000055537 5 1 -0.000035645 0.000177746 0.000359740 6 1 -0.000035533 -0.000177870 0.000359614 7 1 0.000163238 -0.000000187 0.000131156 8 8 0.002333474 0.000465529 0.000931161 9 8 0.002337602 -0.000469905 0.000930913 10 6 -0.000549970 -0.001627838 0.000026025 11 6 -0.000551824 0.001629218 0.000031552 12 6 -0.015526291 0.005468683 0.011702228 13 6 -0.001528938 0.000153211 0.001354651 14 6 -0.001524242 -0.000154546 0.001349445 15 6 -0.015511573 -0.005465731 0.011683175 16 1 0.000731758 0.000176663 -0.000319018 17 1 0.000731731 -0.000176980 -0.000318856 18 1 -0.001477889 0.000480907 0.000966685 19 1 -0.000547909 -0.000141304 -0.000972097 20 1 -0.000546967 0.000141675 -0.000971886 21 1 -0.001478265 -0.000481070 0.000966457 22 1 0.000849239 -0.000048720 0.000198838 23 1 0.000849233 0.000048414 0.000198159 ------------------------------------------------------------------- Cartesian Forces: Max 0.015526291 RMS 0.005015132 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 = 0.000002342 at pt 34 Maximum DWI gradient std dev = 0.003922089 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54690 # 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 2.374698 -0.000393 0.328912 2 6 0 0.677954 0.676386 -1.050074 3 6 0 0.677766 -0.675519 -1.050667 4 1 0 2.202811 -0.000804 1.412831 5 1 0 0.205922 1.446097 -1.622432 6 1 0 0.205373 -1.444622 -1.623532 7 1 0 3.420960 -0.000445 -0.001184 8 8 0 1.717949 1.166966 -0.242509 9 8 0 1.717533 -1.167079 -0.243430 10 6 0 -0.644016 -0.726858 1.440420 11 6 0 -0.643530 0.725277 1.441117 12 6 0 -1.123403 1.390976 0.367754 13 6 0 -2.121159 0.772205 -0.573092 14 6 0 -2.121739 -0.770834 -0.573778 15 6 0 -1.124414 -1.391204 0.366461 16 1 0 -0.110235 -1.235243 2.239010 17 1 0 -0.109466 1.232545 2.240226 18 1 0 -0.939937 2.454539 0.226375 19 1 0 -3.122288 1.128017 -0.237694 20 1 0 -3.123129 -1.126187 -0.238674 21 1 0 -0.941628 -2.454734 0.224000 22 1 0 -2.007056 1.157869 -1.602687 23 1 0 -2.007939 -1.155666 -1.603718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288793 0.000000 3 C 2.288801 1.351905 0.000000 4 H 1.097464 2.974841 2.974866 0.000000 5 H 3.256327 1.069048 2.247400 3.910743 0.000000 6 H 3.256348 2.247412 1.069041 3.910738 2.890719 7 H 1.097099 3.013694 3.013677 1.866367 3.880386 8 O 1.456217 1.405140 2.264917 2.083010 2.065993 9 O 1.456227 2.264898 1.405126 2.083001 3.318931 10 C 3.297854 3.149485 2.820506 2.938085 3.850350 11 C 3.297469 2.820415 3.149133 2.937627 3.259829 12 C 3.764855 2.401200 3.086508 3.754057 2.393947 13 C 4.650081 2.841079 3.187156 4.820597 2.640181 14 C 4.650416 3.187410 2.841432 4.820923 3.381192 15 C 3.765575 3.087075 2.401730 3.754801 3.711572 16 H 3.368712 3.885053 3.428733 2.748926 4.711716 17 H 3.368134 3.428617 3.884638 2.748155 3.881392 18 H 4.126016 2.721896 3.747674 4.160919 2.397506 19 H 5.640143 3.912259 4.284166 5.688159 3.618792 20 H 5.640538 4.284375 3.912702 5.688549 4.428771 21 H 4.127084 3.748363 2.722650 4.162042 4.465722 22 H 4.926704 2.783250 3.297621 5.306491 2.231756 23 H 4.927193 3.298024 2.783778 5.306948 3.416242 6 7 8 9 10 6 H 0.000000 7 H 3.880420 0.000000 8 O 3.318961 2.078782 0.000000 9 O 2.065996 2.078793 2.334045 0.000000 10 C 3.259516 4.373777 3.463769 2.933608 0.000000 11 C 3.849827 4.373441 2.933644 3.463139 1.452136 12 C 3.710994 4.766908 2.914770 3.871448 2.421910 13 C 3.380901 5.624869 3.873483 4.313358 2.912623 14 C 2.640344 5.625200 4.313700 3.873777 2.498518 15 C 2.394004 4.767578 3.872222 2.915281 1.351120 16 H 3.881066 4.360336 3.907787 3.083486 1.086795 17 H 4.711153 4.359827 3.083458 3.907002 2.182818 18 H 4.465125 5.009606 2.990326 4.516523 3.418006 19 H 4.428582 6.644055 4.840396 5.356433 3.521145 20 H 3.619137 6.644456 5.356734 4.840837 3.020732 21 H 2.397772 5.010631 4.517488 2.991269 2.133965 22 H 3.415879 5.776665 3.965580 4.596251 3.830218 23 H 2.232182 5.777162 4.596711 3.966064 3.363174 11 12 13 14 15 11 C 0.000000 12 C 1.351127 0.000000 13 C 2.498526 1.504522 0.000000 14 C 2.912603 2.560582 1.543039 0.000000 15 C 2.421906 2.782181 2.560586 1.504515 0.000000 16 H 2.182814 3.380109 3.997697 3.489069 2.135257 17 H 1.086793 2.135257 3.489066 3.997673 3.380115 18 H 2.133964 1.088491 2.205603 3.527029 3.852713 19 H 3.020737 2.105055 1.114160 2.172484 3.271541 20 H 3.521083 3.271509 2.172480 1.114160 2.105061 21 H 3.417998 3.852687 3.527008 2.205591 1.088486 22 H 3.363195 2.172053 1.105360 2.188995 3.339816 23 H 3.830220 3.339835 2.188994 1.105361 2.172027 16 17 18 19 20 16 H 0.000000 17 H 2.467788 0.000000 18 H 4.284110 2.497708 0.000000 19 H 4.559773 3.902322 2.595704 0.000000 20 H 3.902351 4.559685 4.219502 2.254204 0.000000 21 H 2.497727 4.284121 4.909274 4.219543 2.595775 22 H 4.907499 4.286537 2.483055 1.762906 2.884972 23 H 4.286511 4.907511 4.186103 2.884962 1.762913 21 22 23 21 H 0.000000 22 H 4.186027 0.000000 23 H 2.482972 2.313536 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): 1.9055652 1.0503324 0.9697493 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 379.8951655732 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000106 0.000000 0.000068 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.255540317556E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=6.43D-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=3.85D-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 0.001697345 -0.000002469 0.000907641 2 6 0.013971467 -0.000812079 -0.013859921 3 6 0.013957684 0.000816854 -0.013842249 4 1 0.000055260 0.000000063 0.000054214 5 1 0.000172259 0.000129795 0.000107160 6 1 0.000172273 -0.000129890 0.000107200 7 1 0.000169650 -0.000000214 0.000147997 8 8 0.002549661 0.000346724 0.000688163 9 8 0.002552655 -0.000350832 0.000688352 10 6 -0.000506546 -0.001208894 0.000168338 11 6 -0.000508617 0.001209800 0.000173192 12 6 -0.014634076 0.004803223 0.010894443 13 6 -0.001856395 0.000150361 0.001442679 14 6 -0.001851625 -0.000151440 0.001437761 15 6 -0.014621127 -0.004800727 0.010877816 16 1 0.000617292 0.000146336 -0.000275973 17 1 0.000617235 -0.000146621 -0.000275811 18 1 -0.001587582 0.000476225 0.001053130 19 1 -0.000542632 -0.000110282 -0.000988188 20 1 -0.000541760 0.000110705 -0.000987978 21 1 -0.001587681 -0.000476289 0.001052711 22 1 0.000852622 -0.000065263 0.000214980 23 1 0.000852637 0.000064915 0.000214341 ------------------------------------------------------------------- Cartesian Forces: Max 0.014634076 RMS 0.004711317 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 = 0.000001394 at pt 34 Maximum DWI gradient std dev = 0.003065974 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.80476 # 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 2.376373 -0.000396 0.329806 2 6 0 0.691435 0.675589 -1.063335 3 6 0 0.691235 -0.674717 -1.063912 4 1 0 2.203370 -0.000803 1.413469 5 1 0 0.208668 1.447792 -1.622575 6 1 0 0.208119 -1.446316 -1.623673 7 1 0 3.423000 -0.000448 0.000668 8 8 0 1.719922 1.167191 -0.242088 9 8 0 1.719509 -1.167307 -0.243008 10 6 0 -0.644518 -0.727937 1.440612 11 6 0 -0.644034 0.726356 1.441314 12 6 0 -1.137482 1.395407 0.378209 13 6 0 -2.123113 0.772329 -0.571635 14 6 0 -2.123688 -0.770959 -0.572326 15 6 0 -1.138480 -1.395633 0.376901 16 1 0 -0.103483 -1.233754 2.236142 17 1 0 -0.102715 1.231052 2.237360 18 1 0 -0.959058 2.460054 0.239109 19 1 0 -3.128947 1.127026 -0.249210 20 1 0 -3.129778 -1.125191 -0.250187 21 1 0 -0.960750 -2.460250 0.236728 22 1 0 -1.997045 1.157092 -1.600372 23 1 0 -1.997929 -1.154894 -1.601410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288409 0.000000 3 C 2.288417 1.350307 0.000000 4 H 1.097385 2.979599 2.979619 0.000000 5 H 3.256990 1.068695 2.247225 3.910860 0.000000 6 H 3.257007 2.247233 1.068690 3.910853 2.894109 7 H 1.097160 3.008417 3.008406 1.866414 3.881268 8 O 1.456451 1.404957 2.264115 2.082978 2.066003 9 O 1.456458 2.264097 1.404946 2.082971 3.320329 10 C 3.299847 3.166135 2.838963 2.939376 3.852899 11 C 3.299466 2.838895 3.165772 2.938920 3.261132 12 C 3.781241 2.437443 3.115981 3.765960 2.412053 13 C 4.653502 2.858813 3.202630 4.822534 2.645360 14 C 4.653833 3.202891 2.859145 4.822858 3.386113 15 C 3.781944 3.116542 2.437934 3.766695 3.727972 16 H 3.362286 3.894102 3.440124 2.741993 4.709333 17 H 3.361711 3.440029 3.893676 2.741221 3.878535 18 H 4.145737 2.757681 3.774669 4.175630 2.419530 19 H 5.649327 3.932165 4.301606 5.698255 3.623355 20 H 5.649713 4.301824 3.932584 5.698637 4.432709 21 H 4.146798 3.775363 2.758414 4.176751 4.483005 22 H 4.918552 2.783555 3.296994 5.297872 2.224898 23 H 4.919042 3.297404 2.784075 5.298333 3.412256 6 7 8 9 10 6 H 0.000000 7 H 3.881299 0.000000 8 O 3.320353 2.079130 0.000000 9 O 2.066006 2.079139 2.334498 0.000000 10 C 3.260813 4.375772 3.466059 2.935344 0.000000 11 C 3.852378 4.375439 2.935382 3.465434 1.454293 12 C 3.727408 4.784239 2.932850 3.887905 2.424933 13 C 3.385825 5.628862 3.877298 4.316935 2.913105 14 C 2.645517 5.629188 4.317270 3.877590 2.498342 15 C 2.412093 4.784892 3.888660 2.933346 1.349554 16 H 3.878202 4.353672 3.902686 3.077970 1.086940 17 H 4.708768 4.353165 3.077945 3.901903 2.183116 18 H 4.482409 5.031237 3.013300 4.534854 3.421378 19 H 4.432522 6.652943 4.849041 5.363910 3.531115 20 H 3.623691 6.653335 5.364203 4.849475 3.032017 21 H 2.419795 5.032257 4.535812 3.014239 2.133131 22 H 3.411895 5.768892 3.957383 4.588904 3.824950 23 H 2.225324 5.769390 4.589363 3.957872 3.356771 11 12 13 14 15 11 C 0.000000 12 C 1.349560 0.000000 13 C 2.498350 1.503962 0.000000 14 C 2.913087 2.563058 1.543288 0.000000 15 C 2.424931 2.791041 2.563061 1.503956 0.000000 16 H 2.183112 3.381354 3.998360 3.490401 2.134057 17 H 1.086938 2.134056 3.490400 3.998339 3.381360 18 H 2.133130 1.088419 2.204710 3.529056 3.862318 19 H 3.032029 2.105141 1.114213 2.171934 3.273803 20 H 3.531051 3.273766 2.171931 1.114213 2.105147 21 H 3.421373 3.862298 3.529038 2.204699 1.088415 22 H 3.356788 2.170352 1.105547 2.188675 3.341130 23 H 3.824958 3.341152 2.188674 1.105548 2.170328 16 17 18 19 20 16 H 0.000000 17 H 2.464806 0.000000 18 H 4.285366 2.497354 0.000000 19 H 4.572055 3.918155 2.593037 0.000000 20 H 3.918173 4.571967 4.219647 2.252218 0.000000 21 H 2.497369 4.285378 4.920305 4.219688 2.593097 22 H 4.901077 4.280437 2.481696 1.762880 2.883557 23 H 4.280415 4.901095 4.187435 2.883541 1.762887 21 22 23 21 H 0.000000 22 H 4.187363 0.000000 23 H 2.481622 2.311986 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): 1.8977841 1.0445918 0.9654628 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 379.4531709474 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000114 0.000000 0.000049 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.284964643351E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=5.71D-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=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-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 0.001661111 -0.000002123 0.000888507 2 6 0.013039189 -0.000545848 -0.012750604 3 6 0.013028044 0.000550380 -0.012736093 4 1 0.000039746 0.000000056 0.000051280 5 1 0.000332287 0.000091601 -0.000094831 6 1 0.000332229 -0.000091644 -0.000094684 7 1 0.000172702 -0.000000231 0.000164402 8 8 0.002699988 0.000231655 0.000416359 9 8 0.002702003 -0.000235420 0.000416964 10 6 -0.000488575 -0.000891242 0.000254514 11 6 -0.000490810 0.000891828 0.000258708 12 6 -0.013607009 0.004091245 0.010028774 13 6 -0.002094012 0.000133746 0.001473570 14 6 -0.002089357 -0.000134592 0.001469011 15 6 -0.013595789 -0.004089259 0.010014582 16 1 0.000505196 0.000116991 -0.000232477 17 1 0.000505098 -0.000117229 -0.000232312 18 1 -0.001637421 0.000449078 0.001095772 19 1 -0.000518485 -0.000078097 -0.000970550 20 1 -0.000517709 0.000078545 -0.000970396 21 1 -0.001637300 -0.000449073 0.001095230 22 1 0.000829406 -0.000076832 0.000227431 23 1 0.000829468 0.000076464 0.000226843 ------------------------------------------------------------------- Cartesian Forces: Max 0.013607009 RMS 0.004367910 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 = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548339 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.06262 # 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 2.378124 -0.000398 0.330746 2 6 0 0.704908 0.675004 -1.076387 3 6 0 0.704697 -0.674127 -1.076950 4 1 0 2.203743 -0.000802 1.414108 5 1 0 0.213456 1.449042 -1.624869 6 1 0 0.212906 -1.447566 -1.625966 7 1 0 3.425217 -0.000451 0.002869 8 8 0 1.722148 1.167346 -0.241857 9 8 0 1.721736 -1.167464 -0.242777 10 6 0 -0.645046 -0.728785 1.440907 11 6 0 -0.644564 0.727205 1.441613 12 6 0 -1.151508 1.399422 0.388514 13 6 0 -2.125425 0.772439 -0.570056 14 6 0 -2.125995 -0.771070 -0.570751 15 6 0 -1.152496 -1.399645 0.387192 16 1 0 -0.097606 -1.232494 2.233572 17 1 0 -0.096839 1.229789 2.234793 18 1 0 -0.979937 2.465618 0.253105 19 1 0 -3.135767 1.126359 -0.261208 20 1 0 -3.136588 -1.124518 -0.262184 21 1 0 -0.981626 -2.465815 0.250717 22 1 0 -1.986688 1.156158 -1.597783 23 1 0 -1.987570 -1.153964 -1.598829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288196 0.000000 3 C 2.288204 1.349131 0.000000 4 H 1.097307 2.984257 2.984272 0.000000 5 H 3.257467 1.068407 2.247082 3.911352 0.000000 6 H 3.257481 2.247088 1.068403 3.911344 2.896608 7 H 1.097227 3.003517 3.003511 1.866439 3.881491 8 O 1.456641 1.404855 2.263539 2.082961 2.065969 9 O 1.456646 2.263522 1.404847 2.082955 3.321324 10 C 3.301902 3.182729 2.857341 2.940455 3.857323 11 C 3.301526 2.857293 3.182357 2.940001 3.265051 12 C 3.797517 2.473256 3.145264 3.777590 2.432961 13 C 4.657325 2.876917 3.218553 4.824574 2.653449 14 C 4.657652 3.218821 2.877230 4.824895 3.393095 15 C 3.798204 3.145819 2.473712 3.778314 3.745562 16 H 3.356791 3.903640 3.451814 2.735835 4.709030 17 H 3.356218 3.451739 3.903204 2.735061 3.878318 18 H 4.166993 2.795094 3.803293 4.191298 2.446303 19 H 5.658885 3.952091 4.319300 5.708550 3.630563 20 H 5.659263 4.319525 3.952488 5.708925 4.438796 21 H 4.168046 3.803990 2.795806 4.192415 4.502460 22 H 4.910033 2.783532 3.296174 5.288645 2.219718 23 H 4.910525 3.296590 2.784045 5.289110 3.408935 6 7 8 9 10 6 H 0.000000 7 H 3.881519 0.000000 8 O 3.321345 2.079443 0.000000 9 O 2.065971 2.079450 2.334810 0.000000 10 C 3.264725 4.377837 3.468517 2.937496 0.000000 11 C 3.856802 4.377509 2.937537 3.467898 1.455990 12 C 3.745009 4.801539 2.951123 3.904224 2.427612 13 C 3.392810 5.633403 3.881686 4.320993 2.913617 14 C 2.653598 5.633724 4.321323 3.881975 2.498353 15 C 2.432986 4.802177 3.904961 2.951605 1.348286 16 H 3.877977 4.347901 3.898523 3.073522 1.087075 17 H 4.708464 4.347396 3.073501 3.897742 2.183300 18 H 4.501865 5.054650 3.038381 4.554582 3.424505 19 H 4.438610 6.662278 4.858126 5.371899 3.541532 20 H 3.630890 6.662662 5.372184 4.858552 3.043831 21 H 2.446563 5.055661 4.555533 3.039311 2.132395 22 H 3.408576 5.760950 3.948940 4.581230 3.819247 23 H 2.220143 5.761449 4.581688 3.949432 3.350096 11 12 13 14 15 11 C 0.000000 12 C 1.348290 0.000000 13 C 2.498361 1.503489 0.000000 14 C 2.913602 2.565316 1.543508 0.000000 15 C 2.427610 2.799067 2.565319 1.503484 0.000000 16 H 2.183296 3.382592 3.999017 3.491634 2.133039 17 H 1.087073 2.133038 3.491634 3.998999 3.382598 18 H 2.132394 1.088369 2.203768 3.531053 3.871436 19 H 3.043849 2.105703 1.114198 2.171565 3.276353 20 H 3.541467 3.276312 2.171561 1.114198 2.105708 21 H 3.424503 3.871421 3.531038 2.203759 1.088365 22 H 3.350108 2.168427 1.105763 2.188243 3.341876 23 H 3.819260 3.341902 2.188242 1.105763 2.168406 16 17 18 19 20 16 H 0.000000 17 H 2.462283 0.000000 18 H 4.286816 2.496842 0.000000 19 H 4.584598 3.933930 2.589544 0.000000 20 H 3.933938 4.584510 4.219685 2.250878 0.000000 21 H 2.496856 4.286828 4.931434 4.219728 2.589595 22 H 4.894239 4.273826 2.480730 1.762868 2.882287 23 H 4.273808 4.894262 4.188838 2.882266 1.762874 21 22 23 21 H 0.000000 22 H 4.188770 0.000000 23 H 2.480664 2.310123 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): 1.8902021 1.0386546 0.9610816 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 379.0005566353 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000124 0.000000 0.000036 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.312306653158E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=3.75D-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 0.001600063 -0.000001811 0.000860815 2 6 0.012063224 -0.000367362 -0.011578689 3 6 0.012054433 0.000371530 -0.011567139 4 1 0.000019649 0.000000052 0.000047191 5 1 0.000446327 0.000063222 -0.000244335 6 1 0.000446222 -0.000063208 -0.000244133 7 1 0.000173090 -0.000000236 0.000180299 8 8 0.002803149 0.000132816 0.000138011 9 8 0.002804330 -0.000136175 0.000138992 10 6 -0.000494156 -0.000655475 0.000306828 11 6 -0.000496483 0.000655850 0.000310410 12 6 -0.012537537 0.003399392 0.009157357 13 6 -0.002249500 0.000109897 0.001459427 14 6 -0.002245091 -0.000110545 0.001455267 15 6 -0.012527896 -0.003397889 0.009145440 16 1 0.000402686 0.000090443 -0.000191489 17 1 0.000402545 -0.000090628 -0.000191319 18 1 -0.001635926 0.000406042 0.001100937 19 1 -0.000482917 -0.000049474 -0.000927952 20 1 -0.000482249 0.000049926 -0.000927878 21 1 -0.001635643 -0.000405994 0.001100330 22 1 0.000785777 -0.000083135 0.000236083 23 1 0.000785901 0.000082763 0.000235547 ------------------------------------------------------------------- Cartesian Forces: Max 0.012537537 RMS 0.004013342 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303906 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.32050 # 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 2.379943 -0.000400 0.331730 2 6 0 0.718377 0.674568 -1.089188 3 6 0 0.718157 -0.673686 -1.089739 4 1 0 2.203848 -0.000802 1.414740 5 1 0 0.220016 1.449946 -1.629018 6 1 0 0.219465 -1.448469 -1.630112 7 1 0 3.427614 -0.000454 0.005474 8 8 0 1.724638 1.167437 -0.241847 9 8 0 1.724227 -1.167558 -0.242766 10 6 0 -0.645631 -0.729455 1.441288 11 6 0 -0.645153 0.727875 1.441998 12 6 0 -1.165485 1.403002 0.398680 13 6 0 -2.128072 0.772527 -0.568375 14 6 0 -2.128637 -0.771158 -0.569076 15 6 0 -1.166462 -1.403225 0.397345 16 1 0 -0.092577 -1.231455 2.231303 17 1 0 -0.091813 1.228749 2.232526 18 1 0 -1.002264 2.471085 0.268134 19 1 0 -3.142662 1.125999 -0.273507 20 1 0 -3.143474 -1.124151 -0.274483 21 1 0 -1.003949 -2.471281 0.265737 22 1 0 -1.976148 1.155107 -1.594916 23 1 0 -1.977029 -1.152918 -1.595969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288097 0.000000 3 C 2.288104 1.348254 0.000000 4 H 1.097233 2.988713 2.988723 0.000000 5 H 3.257809 1.068172 2.246949 3.912125 0.000000 6 H 3.257821 2.246953 1.068169 3.912115 2.898415 7 H 1.097296 2.998984 2.998982 1.866451 3.881225 8 O 1.456797 1.404802 2.263109 2.082956 2.065900 9 O 1.456801 2.263093 1.404795 2.082951 3.321998 10 C 3.304049 3.199235 2.875609 2.941287 3.863407 11 C 3.303677 2.875579 3.198856 2.940836 3.271245 12 C 3.813670 2.508646 3.174293 3.788859 2.456294 13 C 4.661523 2.895360 3.234868 4.826625 2.664091 14 C 4.661846 3.235139 2.895656 4.826945 3.401905 15 C 3.814343 3.174841 2.509070 3.789574 3.764180 16 H 3.352198 3.913595 3.463771 2.730357 4.710595 17 H 3.351627 3.463713 3.913151 2.729583 3.880424 18 H 4.189463 2.833796 3.833178 4.207622 2.477071 19 H 5.668708 3.971995 4.337168 5.718831 3.640049 20 H 5.669078 4.337398 3.972374 5.719199 4.446775 21 H 4.190505 3.833874 2.834486 4.208734 4.523739 22 H 4.901295 2.783369 3.295295 5.278875 2.216130 23 H 4.901787 3.295715 2.783874 5.279343 3.406317 6 7 8 9 10 6 H 0.000000 7 H 3.881251 0.000000 8 O 3.322016 2.079727 0.000000 9 O 2.065901 2.079732 2.334995 0.000000 10 C 3.270913 4.379993 3.471213 2.940102 0.000000 11 C 3.862887 4.379669 2.940146 3.470599 1.457330 12 C 3.763638 4.818804 2.969610 3.920417 2.429949 13 C 3.401622 5.638480 3.886637 4.325524 2.914159 14 C 2.664231 5.638796 4.325848 3.886923 2.498521 15 C 2.456302 4.819426 3.921139 2.970078 1.347237 16 H 3.880076 4.342975 3.895308 3.070159 1.087197 17 H 4.710028 4.342473 3.070143 3.894529 2.183423 18 H 4.523147 5.079500 3.065220 4.575423 3.427380 19 H 4.446589 6.671976 4.867580 5.380330 3.552237 20 H 3.640367 6.672351 5.380609 4.867998 3.055957 21 H 2.477323 5.080500 4.576363 3.066139 2.131730 22 H 3.405960 5.753018 3.940402 4.573386 3.813186 23 H 2.216551 5.753517 4.573842 3.940896 3.343182 11 12 13 14 15 11 C 0.000000 12 C 1.347240 0.000000 13 C 2.498529 1.503086 0.000000 14 C 2.914146 2.567331 1.543685 0.000000 15 C 2.429949 2.806227 2.567334 1.503082 0.000000 16 H 2.183419 3.383786 3.999673 3.492783 2.132167 17 H 1.087195 2.132166 3.492784 3.999657 3.383792 18 H 2.131729 1.088340 2.202792 3.532956 3.879940 19 H 3.055980 2.106607 1.114129 2.171362 3.279082 20 H 3.552171 3.279038 2.171359 1.114129 2.106611 21 H 3.427379 3.879928 3.532943 2.202783 1.088337 22 H 3.343191 2.166345 1.105999 2.187715 3.342119 23 H 3.813203 3.342148 2.187715 1.105999 2.166327 16 17 18 19 20 16 H 0.000000 17 H 2.460205 0.000000 18 H 4.288399 2.496229 0.000000 19 H 4.597247 3.949486 2.585331 0.000000 20 H 3.949487 4.597159 4.219589 2.250150 0.000000 21 H 2.496240 4.288412 4.942367 4.219633 2.585376 22 H 4.887072 4.266785 2.480162 1.762874 2.881182 23 H 4.266771 4.887100 4.190279 2.881157 1.762880 21 22 23 21 H 0.000000 22 H 4.190214 0.000000 23 H 2.480104 2.308025 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): 1.8828681 1.0325407 0.9566135 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 378.5404831709 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.337513693134E-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=4.76D-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=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 0.001521270 -0.000001540 0.000828288 2 6 0.011087068 -0.000248141 -0.010412600 3 6 0.011080279 0.000251882 -0.010403686 4 1 -0.000003368 0.000000050 0.000042334 5 1 0.000520765 0.000043115 -0.000346527 6 1 0.000520638 -0.000043054 -0.000346312 7 1 0.000171382 -0.000000236 0.000195555 8 8 0.002873948 0.000056038 -0.000131112 9 8 0.002874450 -0.000058966 -0.000129816 10 6 -0.000521549 -0.000482378 0.000339973 11 6 -0.000523902 0.000482625 0.000343008 12 6 -0.011477557 0.002765574 0.008310158 13 6 -0.002335557 0.000084415 0.001413365 14 6 -0.002331473 -0.000084906 0.001409618 15 6 -0.011469306 -0.002764476 0.008300268 16 1 0.000313024 0.000067683 -0.000154739 17 1 0.000312843 -0.000067822 -0.000154562 18 1 -0.001592980 0.000353461 0.001076150 19 1 -0.000441733 -0.000026753 -0.000868205 20 1 -0.000441160 0.000027190 -0.000868220 21 1 -0.001592581 -0.000353401 0.001075522 22 1 0.000727660 -0.000084606 0.000241009 23 1 0.000727841 0.000084245 0.000240532 ------------------------------------------------------------------- Cartesian Forces: Max 0.011477557 RMS 0.003664431 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271432 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.57839 # 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 2.381821 -0.000401 0.332763 2 6 0 0.731848 0.674240 -1.101711 3 6 0 0.731621 -0.673354 -1.102253 4 1 0 2.203601 -0.000801 1.415355 5 1 0 0.228105 1.450589 -1.634732 6 1 0 0.227552 -1.449111 -1.635823 7 1 0 3.430197 -0.000458 0.008541 8 8 0 1.727413 1.167474 -0.242083 9 8 0 1.727002 -1.167598 -0.243001 10 6 0 -0.646314 -0.729985 1.441750 11 6 0 -0.645838 0.728406 1.442464 12 6 0 -1.179421 1.406152 0.408717 13 6 0 -2.131033 0.772590 -0.566610 14 6 0 -2.131593 -0.771222 -0.567315 15 6 0 -1.180388 -1.406373 0.407371 16 1 0 -0.088354 -1.230623 2.229324 17 1 0 -0.087593 1.227915 2.230550 18 1 0 -1.025734 2.476330 0.283975 19 1 0 -3.149578 1.125903 -0.285943 20 1 0 -3.150382 -1.124049 -0.286920 21 1 0 -1.027413 -2.476526 0.281569 22 1 0 -1.965582 1.153981 -1.591770 23 1 0 -1.966460 -1.151796 -1.592829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288071 0.000000 3 C 2.288077 1.347594 0.000000 4 H 1.097164 2.992885 2.992892 0.000000 5 H 3.258052 1.067982 2.246819 3.913074 0.000000 6 H 3.258062 2.246821 1.067980 3.913063 2.899700 7 H 1.097366 2.994823 2.994823 1.866457 3.880628 8 O 1.456925 1.404774 2.262773 2.082960 2.065805 9 O 1.456928 2.262759 1.404768 2.082956 3.322425 10 C 3.306319 3.215645 2.893762 2.941840 3.870950 11 C 3.305951 2.893748 3.215261 2.941391 3.279399 12 C 3.829701 2.543627 3.203038 3.799695 2.481691 13 C 4.666074 2.914120 3.251531 4.828600 2.676958 14 C 4.666392 3.251805 2.914401 4.828918 3.412331 15 C 3.830360 3.203580 2.544024 3.800401 3.783685 16 H 3.348455 3.923905 3.475962 2.725448 4.713807 17 H 3.347889 3.475918 3.923456 2.724675 3.884540 18 H 4.212839 2.873456 3.863992 4.224311 2.511114 19 H 5.678709 3.991860 4.355157 5.728910 3.651492 20 H 5.679072 4.355391 3.992222 5.729273 4.456403 21 H 4.213868 3.864684 2.874124 4.225415 4.546511 22 H 4.892478 2.783242 3.294493 5.268626 2.214066 23 H 4.892970 3.294915 2.783740 5.269096 3.404450 6 7 8 9 10 6 H 0.000000 7 H 3.880652 0.000000 8 O 3.322440 2.079987 0.000000 9 O 2.065806 2.079991 2.335071 0.000000 10 C 3.279060 4.382264 3.474223 2.943215 0.000000 11 C 3.870431 4.381944 2.943263 3.473613 1.458392 12 C 3.783152 4.836038 2.988343 3.936524 2.431963 13 C 3.412051 5.644084 3.892154 4.330530 2.914728 14 C 2.677089 5.644395 4.330849 3.892435 2.498820 15 C 2.481685 4.836647 3.937231 2.988798 1.346356 16 H 3.884185 4.338823 3.893037 3.067879 1.087304 17 H 4.713239 4.338325 3.067868 3.892260 2.183517 18 H 4.545925 5.105454 3.093487 4.597115 3.429994 19 H 4.456218 6.681979 4.877366 5.389158 3.563086 20 H 3.651799 6.682347 5.389432 4.877776 3.068215 21 H 2.511355 5.106441 4.598044 3.094393 2.131117 22 H 3.404095 5.745272 3.931927 4.565532 3.806841 23 H 2.214482 5.745769 4.565985 3.932422 3.336073 11 12 13 14 15 11 C 0.000000 12 C 1.346359 0.000000 13 C 2.498827 1.502741 0.000000 14 C 2.914715 2.569091 1.543812 0.000000 15 C 2.431963 2.812525 2.569094 1.502738 0.000000 16 H 2.183514 3.384910 4.000331 3.493861 2.131417 17 H 1.087302 2.131416 3.493863 4.000317 3.384916 18 H 2.131116 1.088330 2.201798 3.534716 3.887740 19 H 3.068242 2.107750 1.114019 2.171301 3.281892 20 H 3.563018 3.281846 2.171298 1.114019 2.107753 21 H 3.429995 3.887732 3.534705 2.201790 1.088327 22 H 3.336077 2.164160 1.106248 2.187115 3.341931 23 H 3.806863 3.341963 2.187115 1.106248 2.164144 16 17 18 19 20 16 H 0.000000 17 H 2.458538 0.000000 18 H 4.290054 2.495556 0.000000 19 H 4.609867 3.964706 2.580537 0.000000 20 H 3.964701 4.609779 4.219334 2.249953 0.000000 21 H 2.495567 4.290066 4.952856 4.219378 2.580576 22 H 4.879659 4.259394 2.479988 1.762900 2.880243 23 H 4.259383 4.879692 4.191737 2.880215 1.762907 21 22 23 21 H 0.000000 22 H 4.191675 0.000000 23 H 2.479937 2.305777 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): 1.8758083 1.0262628 0.9520592 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 378.0749800592 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.360607433564E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 0.001430642 -0.000001318 0.000793604 2 6 0.010136396 -0.000168209 -0.009293654 3 6 0.010131275 0.000171490 -0.009286963 4 1 -0.000027738 0.000000051 0.000036998 5 1 0.000563295 0.000029298 -0.000409658 6 1 0.000563165 -0.000029201 -0.000409461 7 1 0.000168004 -0.000000231 0.000209970 8 8 0.002922365 0.000002004 -0.000380802 9 8 0.002922305 -0.000004487 -0.000379288 10 6 -0.000568740 -0.000355852 0.000362925 11 6 -0.000571058 0.000356022 0.000365501 12 6 -0.010454379 0.002208115 0.007503198 13 6 -0.002366130 0.000061228 0.001347807 14 6 -0.002362405 -0.000061598 0.001344455 15 6 -0.010447315 -0.002207358 0.007495059 16 1 0.000236856 0.000049073 -0.000122930 17 1 0.000236642 -0.000049165 -0.000122748 18 1 -0.001518543 0.000296888 0.001028862 19 1 -0.000398984 -0.000010387 -0.000797735 20 1 -0.000398506 0.000010798 -0.000797827 21 1 -0.001518070 -0.000296817 0.001028249 22 1 0.000660343 -0.000082164 0.000242432 23 1 0.000660581 0.000081821 0.000242008 ------------------------------------------------------------------- Cartesian Forces: Max 0.010454379 RMS 0.003330675 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387492 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 2.83628 # 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 2.383751 -0.000403 0.333849 2 6 0 0.745327 0.673990 -1.113945 3 6 0 0.745094 -0.673100 -1.114478 4 1 0 2.202924 -0.000800 1.415945 5 1 0 0.237511 1.451038 -1.641749 6 1 0 0.236956 -1.449558 -1.642837 7 1 0 3.432969 -0.000461 0.012136 8 8 0 1.730500 1.167468 -0.242591 9 8 0 1.730088 -1.167594 -0.243507 10 6 0 -0.647136 -0.730406 1.442294 11 6 0 -0.646663 0.728827 1.443011 12 6 0 -1.193323 1.408885 0.418632 13 6 0 -2.134295 0.772628 -0.564770 14 6 0 -2.134850 -0.771261 -0.565479 15 6 0 -1.194281 -1.409105 0.417276 16 1 0 -0.084890 -1.229975 2.227621 17 1 0 -0.084132 1.227265 2.228851 18 1 0 -1.050053 2.481254 0.300424 19 1 0 -3.156483 1.126024 -0.298372 20 1 0 -3.157279 -1.124162 -0.299351 21 1 0 -1.051724 -2.481449 0.298008 22 1 0 -1.955136 1.152820 -1.588345 23 1 0 -1.956009 -1.150640 -1.589411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288087 0.000000 3 C 2.288093 1.347091 0.000000 4 H 1.097101 2.996710 2.996714 0.000000 5 H 3.258223 1.067829 2.246691 3.914100 0.000000 6 H 3.258231 2.246693 1.067827 3.914087 2.900597 7 H 1.097432 2.991046 2.991049 1.866464 3.879837 8 O 1.457032 1.404757 2.262500 2.082973 2.065689 9 O 1.457035 2.262488 1.404752 2.082970 3.322666 10 C 3.308750 3.231971 2.911815 2.942084 3.879771 11 C 3.308387 2.911815 3.231584 2.941638 3.289240 12 C 3.845613 2.578222 3.231493 3.810031 2.508832 13 C 4.670956 2.933181 3.268515 4.830413 2.691764 14 C 4.671271 3.268790 2.933447 4.830728 3.424189 15 C 3.846259 3.232028 2.578594 3.810730 3.803950 16 H 3.345506 3.934515 3.488353 2.720990 4.718454 17 H 3.344944 3.488323 3.934063 2.720218 3.890382 18 H 4.236832 2.913766 3.895440 4.241089 2.547785 19 H 5.688825 4.011685 4.373234 5.738628 3.664628 20 H 5.689182 4.373472 4.012033 5.738986 4.467471 21 H 4.237848 3.896126 2.914411 4.242185 4.570475 22 H 4.883717 2.783314 3.293900 5.257952 2.213479 23 H 4.884208 3.294323 2.783804 5.258424 3.403381 6 7 8 9 10 6 H 0.000000 7 H 3.879861 0.000000 8 O 3.322679 2.080227 0.000000 9 O 2.065690 2.080229 2.335063 0.000000 10 C 3.288895 4.384681 3.477631 2.946906 0.000000 11 C 3.879253 4.384365 2.946959 3.477025 1.459233 12 C 3.803426 4.853254 3.007364 3.952595 2.433674 13 C 3.423912 5.650214 3.898249 4.336028 2.915315 14 C 2.691886 5.650520 4.336342 3.898525 2.499223 15 C 2.508812 4.853849 3.953289 3.007806 1.345609 16 H 3.890019 4.335367 3.891699 3.066678 1.087395 17 H 4.717886 4.334875 3.066674 3.890926 2.183603 18 H 4.569895 5.132203 3.122880 4.619431 3.432341 19 H 4.467285 6.692254 4.887477 5.398359 3.573943 20 H 3.664924 6.692615 5.398628 4.887880 3.080453 21 H 2.548013 5.133175 4.620348 3.123769 2.130548 22 H 3.403029 5.737880 3.923669 4.557827 3.800286 23 H 2.213888 5.738375 4.558278 3.924163 3.328811 11 12 13 14 15 11 C 0.000000 12 C 1.345611 0.000000 13 C 2.499230 1.502442 0.000000 14 C 2.915304 2.570600 1.543889 0.000000 15 C 2.433674 2.817991 2.570603 1.502439 0.000000 16 H 2.183599 3.385948 4.000991 3.494877 2.130771 17 H 1.087394 2.130770 3.494879 4.000979 3.385954 18 H 2.130546 1.088335 2.200805 3.536301 3.894785 19 H 3.080483 2.109053 1.113878 2.171352 3.284702 20 H 3.573876 3.284655 2.171349 1.113878 2.109054 21 H 3.432342 3.894778 3.536292 2.200798 1.088333 22 H 3.328812 2.161917 1.106503 2.186467 3.341388 23 H 3.800311 3.341422 2.186467 1.106503 2.161903 16 17 18 19 20 16 H 0.000000 17 H 2.457241 0.000000 18 H 4.291718 2.494858 0.000000 19 H 4.622343 3.979502 2.575315 0.000000 20 H 3.979492 4.622256 4.218905 2.250187 0.000000 21 H 2.494867 4.291730 4.962703 4.218950 2.575350 22 H 4.872076 4.251726 2.480193 1.762948 2.879462 23 H 4.251719 4.872112 4.193195 2.879431 1.762954 21 22 23 21 H 0.000000 22 H 4.193136 0.000000 23 H 2.480147 2.303461 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): 1.8690327 1.0198278 0.9474137 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 377.6051919711 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000158 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.381655641897E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-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 0.001333116 -0.000001133 0.000758589 2 6 0.009226544 -0.000114260 -0.008245278 3 6 0.009222762 0.000117093 -0.008240396 4 1 -0.000052109 0.000000052 0.000031387 5 1 0.000581275 0.000019936 -0.000442469 6 1 0.000581157 -0.000019817 -0.000442306 7 1 0.000163278 -0.000000225 0.000223280 8 8 0.002954155 -0.000031838 -0.000605002 9 8 0.002953663 0.000029777 -0.000603361 10 6 -0.000632983 -0.000263496 0.000380924 11 6 -0.000635218 0.000263640 0.000383117 12 6 -0.009481070 0.001732739 0.006743907 13 6 -0.002354292 0.000042412 0.001273223 14 6 -0.002350925 -0.000042699 0.001270246 15 6 -0.009475005 -0.001732239 0.006737237 16 1 0.000173233 0.000034506 -0.000095982 17 1 0.000172997 -0.000034563 -0.000095799 18 1 -0.001421835 0.000240724 0.000965730 19 1 -0.000357305 0.000000350 -0.000721503 20 1 -0.000356900 0.000000024 -0.000721659 21 1 -0.001421322 -0.000240662 0.000965153 22 1 0.000588253 -0.000076957 0.000240667 23 1 0.000588532 0.000076638 0.000240296 ------------------------------------------------------------------- Cartesian Forces: Max 0.009481070 RMS 0.003017076 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593461 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.09417 # 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 2.385726 -0.000405 0.334993 2 6 0 0.758820 0.673799 -1.125881 3 6 0 0.758582 -0.672905 -1.126408 4 1 0 2.201739 -0.000799 1.416500 5 1 0 0.248057 1.451346 -1.649845 6 1 0 0.247500 -1.449863 -1.650930 7 1 0 3.435937 -0.000466 0.016327 8 8 0 1.733931 1.167432 -0.243393 9 8 0 1.733518 -1.167561 -0.244307 10 6 0 -0.648147 -0.730739 1.442927 11 6 0 -0.647678 0.729160 1.443647 12 6 0 -1.207193 1.411227 0.428426 13 6 0 -2.137848 0.772645 -0.562856 14 6 0 -2.138398 -0.771278 -0.563569 15 6 0 -1.208142 -1.411446 0.427061 16 1 0 -0.082144 -1.229485 2.226182 17 1 0 -0.081391 1.226774 2.227414 18 1 0 -1.074947 2.485784 0.317291 19 1 0 -3.163363 1.126309 -0.310661 20 1 0 -3.164152 -1.124441 -0.311644 21 1 0 -1.076609 -2.485978 0.314864 22 1 0 -1.944943 1.151659 -1.584644 23 1 0 -1.945811 -1.149485 -1.585717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288127 0.000000 3 C 2.288131 1.346704 0.000000 4 H 1.097046 3.000133 3.000135 0.000000 5 H 3.258341 1.067706 2.246567 3.915108 0.000000 6 H 3.258348 2.246568 1.067704 3.915095 2.901209 7 H 1.097494 2.987680 2.987683 1.866475 3.878977 8 O 1.457124 1.404742 2.262269 2.082991 2.065559 9 O 1.457126 2.262259 1.404738 2.082989 3.322770 10 C 3.311388 3.248239 2.929798 2.942000 3.889719 11 C 3.311030 2.929808 3.247851 2.941557 3.300543 12 C 3.861411 2.612447 3.259660 3.819807 2.537434 13 C 4.676158 2.952534 3.285804 4.831985 2.708270 14 C 4.676468 3.286079 2.952788 4.832298 3.437327 15 C 3.862046 3.260187 2.612798 3.820498 3.824870 16 H 3.343294 3.945382 3.500923 2.716869 4.724348 17 H 3.342737 3.500904 3.944929 2.716101 3.897705 18 H 4.261186 2.954444 3.927265 4.257702 2.586508 19 H 5.699012 4.031485 4.391385 5.747850 3.679246 20 H 5.699363 4.391624 4.031820 5.748204 4.479803 21 H 4.262187 3.927943 2.955067 4.258789 4.595360 22 H 4.875136 2.783730 3.293640 5.246904 2.214343 23 H 4.875625 3.294062 2.784212 5.247376 3.403159 6 7 8 9 10 6 H 0.000000 7 H 3.878999 0.000000 8 O 3.322781 2.080449 0.000000 9 O 2.065559 2.080450 2.334993 0.000000 10 C 3.300193 4.387281 3.481526 2.951254 0.000000 11 C 3.889202 4.386971 2.951312 3.480924 1.459899 12 C 3.824355 4.870458 3.026712 3.968690 2.435110 13 C 3.437053 5.656875 3.904943 4.342044 2.915910 14 C 2.708383 5.657177 4.342354 3.905215 2.499703 15 C 2.537403 4.871041 3.969372 3.027140 1.344969 16 H 3.897336 4.332533 3.891290 3.066558 1.087472 17 H 4.723782 4.332046 3.066562 3.890519 2.183688 18 H 4.594788 5.159467 3.153127 4.642176 3.434419 19 H 4.479617 6.702783 4.897928 5.407928 3.584690 20 H 3.679532 6.703139 5.408194 4.898323 3.092539 21 H 2.586724 5.160423 4.643080 3.153999 2.130016 22 H 3.402811 5.731002 3.915778 4.550425 3.793585 23 H 2.214745 5.731493 4.550872 3.916270 3.321440 11 12 13 14 15 11 C 0.000000 12 C 1.344970 0.000000 13 C 2.499710 1.502180 0.000000 14 C 2.915900 2.571872 1.543923 0.000000 15 C 2.435110 2.822674 2.571875 1.502178 0.000000 16 H 2.183685 3.386889 4.001646 3.495832 2.130215 17 H 1.087471 2.130214 3.495834 4.001635 3.386894 18 H 2.130015 1.088353 2.199832 3.537696 3.901050 19 H 3.092571 2.110457 1.113715 2.171486 3.287449 20 H 3.584623 3.287401 2.171484 1.113716 2.110458 21 H 3.434420 3.901045 3.537689 2.199827 1.088351 22 H 3.321438 2.159654 1.106759 2.185796 3.340560 23 H 3.793613 3.340595 2.185796 1.106759 2.159642 16 17 18 19 20 16 H 0.000000 17 H 2.456260 0.000000 18 H 4.293337 2.494159 0.000000 19 H 4.634570 3.993804 2.569820 0.000000 20 H 3.993791 4.634485 4.218301 2.250750 0.000000 21 H 2.494167 4.293348 4.971763 4.218346 2.569851 22 H 4.864387 4.243850 2.480754 1.763015 2.878825 23 H 4.243845 4.864426 4.194642 2.878791 1.763021 21 22 23 21 H 0.000000 22 H 4.194585 0.000000 23 H 2.480712 2.301144 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): 1.8625408 1.0132387 0.9426685 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 377.1316059899 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000170 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.400755002953E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=5.26D-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 0.001232747 -0.000000988 0.000724314 2 6 0.008366696 -0.000077584 -0.007279484 3 6 0.008363961 0.000079999 -0.007276023 4 1 -0.000075375 0.000000053 0.000025620 5 1 0.000581026 0.000013590 -0.000452801 6 1 0.000580928 -0.000013459 -0.000452677 7 1 0.000157417 -0.000000219 0.000235177 8 8 0.002971963 -0.000049587 -0.000800460 9 8 0.002971160 0.000047910 -0.000798769 10 6 -0.000710659 -0.000196080 0.000397008 11 6 -0.000712779 0.000196231 0.000398882 12 6 -0.008562999 0.001337522 0.006034694 13 6 -0.002311339 0.000028574 0.001197507 14 6 -0.002308312 -0.000028806 0.001194867 15 6 -0.008557766 -0.001337211 0.006029232 16 1 0.000120443 0.000023536 -0.000073305 17 1 0.000120196 -0.000023565 -0.000073122 18 1 -0.001310867 0.000188161 0.000892324 19 1 -0.000318211 0.000006683 -0.000643191 20 1 -0.000317864 -0.000006351 -0.000643393 21 1 -0.001310339 -0.000188117 0.000891797 22 1 0.000514835 -0.000070121 0.000236062 23 1 0.000515139 0.000069830 0.000235741 ------------------------------------------------------------------- Cartesian Forces: Max 0.008562999 RMS 0.002725958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002846349 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.35206 # 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 2.387740 -0.000406 0.336201 2 6 0 0.772331 0.673652 -1.137521 3 6 0 0.772089 -0.672754 -1.138043 4 1 0 2.199974 -0.000798 1.417012 5 1 0 0.259595 1.451548 -1.658827 6 1 0 0.259036 -1.450064 -1.659910 7 1 0 3.439109 -0.000470 0.021184 8 8 0 1.737740 1.167378 -0.244510 9 8 0 1.737326 -1.167508 -0.245422 10 6 0 -0.649404 -0.731002 1.443660 11 6 0 -0.648938 0.729423 1.444383 12 6 0 -1.221027 1.413207 0.438094 13 6 0 -2.141687 0.772643 -0.560862 14 6 0 -2.142232 -0.771276 -0.561580 15 6 0 -1.221967 -1.413426 0.436720 16 1 0 -0.080091 -1.229126 2.224998 17 1 0 -0.079343 1.226415 2.226234 18 1 0 -1.100160 2.489874 0.334397 19 1 0 -3.170216 1.126715 -0.322687 20 1 0 -3.170999 -1.124840 -0.323675 21 1 0 -1.101811 -2.490067 0.331959 22 1 0 -1.935132 1.150524 -1.580674 23 1 0 -1.935993 -1.148355 -1.581753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288177 0.000000 3 C 2.288181 1.346405 0.000000 4 H 1.097000 3.003113 3.003113 0.000000 5 H 3.258421 1.067606 2.246447 3.916014 0.000000 6 H 3.258427 2.246448 1.067605 3.916001 2.901612 7 H 1.097549 2.984752 2.984756 1.866492 3.878157 8 O 1.457205 1.404723 2.262071 2.083015 2.065419 9 O 1.457206 2.262062 1.404719 2.083013 3.322779 10 C 3.314283 3.264487 2.947748 2.941575 3.900670 11 C 3.313929 2.947769 3.264098 2.941134 3.313127 12 C 3.877097 2.646314 3.287545 3.828961 2.567253 13 C 4.681670 2.972177 3.303392 4.833241 2.726279 14 C 4.681976 3.303665 2.972420 4.833552 3.451619 15 C 3.877720 3.288062 2.646646 3.829645 3.846352 16 H 3.341780 3.956478 3.513659 2.712993 4.731331 17 H 3.341229 3.513651 3.956025 2.712228 3.906311 18 H 4.285667 2.995234 3.959243 4.273919 2.626784 19 H 5.709238 4.051283 4.409609 5.756455 3.695185 20 H 5.709585 4.409849 4.051606 5.756806 4.493260 21 H 4.286653 3.959911 2.995836 4.274996 4.620930 22 H 4.866854 2.784627 3.293829 5.235529 2.216653 23 H 4.867340 3.294248 2.785100 5.236001 3.403828 6 7 8 9 10 6 H 0.000000 7 H 3.878178 0.000000 8 O 3.322788 2.080654 0.000000 9 O 2.065419 2.080654 2.334886 0.000000 10 C 3.312772 4.390108 3.486002 2.956351 0.000000 11 C 3.900156 4.389802 2.956415 3.485404 1.460424 12 C 3.845846 4.887654 3.046420 3.984863 2.436298 13 C 3.451348 5.664077 3.912268 4.348612 2.916499 14 C 2.726384 5.664373 4.348919 3.912535 2.500229 15 C 2.567211 4.888226 3.985535 3.046836 1.344418 16 H 3.905935 4.330261 3.891813 3.067535 1.087535 17 H 4.730767 4.329780 3.067548 3.891046 2.183775 18 H 4.620366 5.186991 3.183991 4.665186 3.436231 19 H 4.493075 6.713566 4.908746 5.417877 3.595217 20 H 3.695461 6.713915 5.418140 4.909134 3.104355 21 H 2.626986 5.187932 4.666076 3.184844 2.129522 22 H 3.403485 5.724788 3.908401 4.543470 3.786797 23 H 2.217045 5.725275 4.543913 3.908890 3.314003 11 12 13 14 15 11 C 0.000000 12 C 1.344420 0.000000 13 C 2.500235 1.501950 0.000000 14 C 2.916490 2.572924 1.543919 0.000000 15 C 2.436298 2.826634 2.572927 1.501948 0.000000 16 H 2.183772 3.387725 4.002283 3.496722 2.129738 17 H 1.087534 2.129736 3.496724 4.002273 3.387730 18 H 2.129521 1.088381 2.198898 3.538897 3.906540 19 H 3.104387 2.111919 1.113537 2.171679 3.290089 20 H 3.595150 3.290040 2.171677 1.113538 2.111920 21 H 3.436233 3.906537 3.538891 2.198893 1.088379 22 H 3.313999 2.157400 1.107012 2.185123 3.339510 23 H 3.786827 3.339545 2.185122 1.107012 2.157389 16 17 18 19 20 16 H 0.000000 17 H 2.455541 0.000000 18 H 4.294865 2.493480 0.000000 19 H 4.646456 4.007547 2.564194 0.000000 20 H 4.007532 4.646372 4.217533 2.251555 0.000000 21 H 2.493487 4.294876 4.979942 4.217579 2.564223 22 H 4.856650 4.235831 2.481639 1.763103 2.878315 23 H 4.235828 4.856691 4.196064 2.878279 1.763108 21 22 23 21 H 0.000000 22 H 4.196009 0.000000 23 H 2.481601 2.298879 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): 1.8563252 1.0064961 0.9378127 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 376.6542453111 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000183 0.000000 0.000050 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.418020212845E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 0.001132751 -0.000000872 0.000691154 2 6 0.007562217 -0.000052531 -0.006401169 3 6 0.007560277 0.000054572 -0.006398782 4 1 -0.000096668 0.000000054 0.000019736 5 1 0.000567634 0.000009239 -0.000447057 6 1 0.000567561 -0.000009103 -0.000446973 7 1 0.000150557 -0.000000212 0.000245333 8 8 0.002976445 -0.000055676 -0.000965670 9 8 0.002975439 0.000054332 -0.000964000 10 6 -0.000797370 -0.000146833 0.000413040 11 6 -0.000799350 0.000147013 0.000414651 12 6 -0.007701754 0.001016194 0.005375398 13 6 -0.002246474 0.000019288 0.001125732 14 6 -0.002243756 -0.000019486 0.001123393 15 6 -0.007697211 -0.001016017 0.005370917 16 1 0.000076562 0.000015606 -0.000054085 17 1 0.000076314 -0.000015612 -0.000053905 18 1 -0.001192235 0.000141262 0.000813094 19 1 -0.000282543 0.000009893 -0.000565426 20 1 -0.000282240 -0.000009606 -0.000565656 21 1 -0.001191710 -0.000141240 0.000812622 22 1 0.000442619 -0.000062606 0.000228964 23 1 0.000442936 0.000062344 0.000228689 ------------------------------------------------------------------- Cartesian Forces: Max 0.007701754 RMS 0.002458098 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 = 0.000000190 at pt 68 Maximum DWI gradient std dev = 0.003114590 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.60996 # 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 2.389789 -0.000408 0.337481 2 6 0 0.785863 0.673537 -1.148866 3 6 0 0.785618 -0.672636 -1.149384 4 1 0 2.197562 -0.000797 1.417472 5 1 0 0.271999 1.451674 -1.668534 6 1 0 0.271439 -1.450187 -1.669616 7 1 0 3.442489 -0.000475 0.026774 8 8 0 1.741963 1.167314 -0.245963 9 8 0 1.741548 -1.167446 -0.246872 10 6 0 -0.650964 -0.731207 1.444509 11 6 0 -0.650501 0.729629 1.445235 12 6 0 -1.234810 1.414861 0.447624 13 6 0 -2.145813 0.772627 -0.558778 14 6 0 -2.146353 -0.771261 -0.559500 15 6 0 -1.235743 -1.415079 0.446242 16 1 0 -0.078724 -1.228871 2.224071 17 1 0 -0.077981 1.226160 2.225312 18 1 0 -1.125453 2.493499 0.351574 19 1 0 -3.177048 1.127204 -0.334329 20 1 0 -3.177825 -1.125322 -0.335322 21 1 0 -1.127093 -2.493692 0.349126 22 1 0 -1.925822 1.149433 -1.576443 23 1 0 -1.926676 -1.147268 -1.577527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288233 0.000000 3 C 2.288236 1.346173 0.000000 4 H 1.096965 3.005614 3.005613 0.000000 5 H 3.258477 1.067524 2.246333 3.916746 0.000000 6 H 3.258482 2.246334 1.067523 3.916733 2.901861 7 H 1.097596 2.982295 2.982300 1.866516 3.877475 8 O 1.457278 1.404698 2.261898 2.083043 2.065276 9 O 1.457279 2.261890 1.404695 2.083041 3.322723 10 C 3.317492 3.280758 2.965717 2.940805 3.912527 11 C 3.317143 2.965746 3.280371 2.940367 3.326847 12 C 3.892664 2.679825 3.315148 3.837431 2.598067 13 C 4.687489 2.992114 3.321278 4.834114 2.745629 14 C 4.687790 3.321549 2.992348 4.834422 3.466962 15 C 3.893277 3.315657 2.680139 3.838108 3.868313 16 H 3.340943 3.967792 3.526569 2.709289 4.739273 17 H 3.340398 3.526570 3.967342 2.708528 3.916041 18 H 4.310069 3.035904 3.991175 4.289532 2.668166 19 H 5.719485 4.071111 4.427918 5.764341 3.712319 20 H 5.719827 4.428157 4.071425 5.764689 4.507733 21 H 4.311039 3.991832 3.036485 4.290597 4.646970 22 H 4.858985 2.786132 3.294574 5.223873 2.220416 23 H 4.859467 3.294989 2.786597 5.224344 3.405431 6 7 8 9 10 6 H 0.000000 7 H 3.877495 0.000000 8 O 3.322731 2.080842 0.000000 9 O 2.065276 2.080843 2.334760 0.000000 10 C 3.326489 4.393210 3.491156 2.962294 0.000000 11 C 3.912015 4.392909 2.962364 3.490561 1.460836 12 C 3.867815 4.904836 3.066516 4.001167 2.437266 13 C 3.466694 5.671832 3.920259 4.355771 2.917062 14 C 2.745727 5.672124 4.356074 3.920520 2.500769 15 C 2.598016 4.905397 4.001829 3.066919 1.343944 16 H 3.915660 4.328512 3.893285 3.069645 1.087587 17 H 4.738712 4.328038 3.069667 3.892522 2.183861 18 H 4.646415 5.214546 3.215259 4.688320 3.437787 19 H 4.507549 6.724606 4.919968 5.428227 3.605421 20 H 3.712586 6.724950 5.428488 4.920348 3.115791 21 H 2.668354 5.215470 4.689198 3.216091 2.129064 22 H 3.405093 5.719384 3.901684 4.537101 3.779976 23 H 2.220800 5.719865 4.537540 3.902168 3.306547 11 12 13 14 15 11 C 0.000000 12 C 1.343945 0.000000 13 C 2.500775 1.501744 0.000000 14 C 2.917054 2.573779 1.543888 0.000000 15 C 2.437266 2.829941 2.573781 1.501743 0.000000 16 H 2.183859 3.388454 4.002887 3.497538 2.129330 17 H 1.087586 2.129328 3.497539 4.002878 3.388458 18 H 2.129063 1.088414 2.198017 3.539908 3.911280 19 H 3.115823 2.113406 1.113350 2.171912 3.292591 20 H 3.605356 3.292543 2.171910 1.113350 2.113406 21 H 3.437789 3.911277 3.539903 2.198013 1.088412 22 H 3.306541 2.155178 1.107258 2.184461 3.338291 23 H 3.780007 3.338326 2.184460 1.107257 2.155169 16 17 18 19 20 16 H 0.000000 17 H 2.455032 0.000000 18 H 4.296269 2.492837 0.000000 19 H 4.657909 4.020668 2.558568 0.000000 20 H 4.020652 4.657827 4.216625 2.252526 0.000000 21 H 2.492844 4.296279 4.987192 4.216670 2.558594 22 H 4.848918 4.227735 2.482812 1.763209 2.877917 23 H 4.227735 4.848961 4.197449 2.877880 1.763215 21 22 23 21 H 0.000000 22 H 4.197397 0.000000 23 H 2.482777 2.296702 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): 1.8503742 0.9995991 0.9328345 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 376.1728277033 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000196 0.000000 0.000064 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.433576703293E-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=3.85D-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=5.53D-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 0.001035604 -0.000000777 0.000658901 2 6 0.006815947 -0.000035388 -0.005610772 3 6 0.006814603 0.000037098 -0.005609166 4 1 -0.000115321 0.000000055 0.000013716 5 1 0.000545047 0.000006202 -0.000430196 6 1 0.000544996 -0.000006070 -0.000430145 7 1 0.000142775 -0.000000205 0.000253410 8 8 0.002967134 -0.000054157 -0.001100214 9 8 0.002966012 0.000053100 -0.001098627 10 6 -0.000888257 -0.000110832 0.000430211 11 6 -0.000890085 0.000111053 0.000431607 12 6 -0.006897365 0.000760246 0.004764800 13 6 -0.002166917 0.000013625 0.001060463 14 6 -0.002164476 -0.000013806 0.001058391 15 6 -0.006893391 -0.000760163 0.004761106 16 1 0.000039844 0.000010105 -0.000037503 17 1 0.000039605 -0.000010096 -0.000037331 18 1 -0.001071132 0.000101142 0.000731492 19 1 -0.000250669 0.000011059 -0.000490054 20 1 -0.000250400 -0.000010819 -0.000490298 21 1 -0.001070624 -0.000101141 0.000731077 22 1 0.000373376 -0.000055081 0.000219683 23 1 0.000373693 0.000054851 0.000219450 ------------------------------------------------------------------- Cartesian Forces: Max 0.006897365 RMS 0.002213383 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374724 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.86785 # 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 2.391870 -0.000409 0.338838 2 6 0 0.799419 0.673449 -1.159923 3 6 0 0.799171 -0.672544 -1.160439 4 1 0 2.194445 -0.000796 1.417868 5 1 0 0.285160 1.451744 -1.678825 6 1 0 0.284598 -1.450253 -1.679906 7 1 0 3.446081 -0.000480 0.033160 8 8 0 1.746635 1.167248 -0.247768 9 8 0 1.746219 -1.167382 -0.248675 10 6 0 -0.652889 -0.731368 1.445494 11 6 0 -0.652430 0.729789 1.446222 12 6 0 -1.248521 1.416223 0.456995 13 6 0 -2.150231 0.772601 -0.556589 14 6 0 -2.150766 -0.771236 -0.557314 15 6 0 -1.249446 -1.416442 0.455606 16 1 0 -0.078054 -1.228696 2.223417 17 1 0 -0.077317 1.225985 2.224662 18 1 0 -1.150601 2.496655 0.368659 19 1 0 -3.183873 1.127747 -0.345467 20 1 0 -3.184644 -1.125860 -0.346466 21 1 0 -1.152230 -2.496847 0.366199 22 1 0 -1.917133 1.148395 -1.571964 23 1 0 -1.917980 -1.146235 -1.573054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288290 0.000000 3 C 2.288293 1.345993 0.000000 4 H 1.096942 3.007609 3.007607 0.000000 5 H 3.258518 1.067457 2.246226 3.917237 0.000000 6 H 3.258523 2.246226 1.067457 3.917225 2.901997 7 H 1.097634 2.980344 2.980349 1.866550 3.877018 8 O 1.457347 1.404665 2.261745 2.083076 2.065133 9 O 1.457348 2.261738 1.404662 2.083074 3.322626 10 C 3.321075 3.297105 2.983759 2.939695 3.925210 11 C 3.320730 2.983795 3.296720 2.939261 3.341588 12 C 3.908101 2.712968 3.342466 3.845157 2.629670 13 C 4.693614 3.012354 3.339468 4.834546 2.766185 14 C 4.693911 3.339737 3.012578 4.834851 3.483268 15 C 3.908703 3.342966 2.713267 3.845827 3.890668 16 H 3.340786 3.979335 3.539676 2.705717 4.748071 17 H 3.340248 3.539686 3.978888 2.704960 3.926776 18 H 4.334203 3.076234 4.022881 4.304350 2.710247 19 H 5.729740 4.091007 4.446332 5.771418 3.730551 20 H 5.730077 4.446569 4.091311 5.771763 4.523136 21 H 4.335157 4.023526 3.076796 4.305405 4.673284 22 H 4.851641 2.788370 3.295980 5.211987 2.225654 23 H 4.852119 3.296390 2.788826 5.212456 3.408007 6 7 8 9 10 6 H 0.000000 7 H 3.877037 0.000000 8 O 3.322633 2.081015 0.000000 9 O 2.065133 2.081015 2.334631 0.000000 10 C 3.341228 4.396639 3.497084 2.969180 0.000000 11 C 3.924702 4.396343 2.969257 3.496491 1.461157 12 C 3.890179 4.921988 3.087012 4.017642 2.438043 13 C 3.483004 5.680155 3.928954 4.363561 2.917583 14 C 2.766275 5.680442 4.363861 3.929209 2.501293 15 C 2.629610 4.922538 4.018295 3.087402 1.343534 16 H 3.926390 4.327270 3.895741 3.072942 1.087628 17 H 4.747514 4.326803 3.072973 3.894982 2.183945 18 H 4.672740 5.241920 3.246734 4.711457 3.439102 19 H 4.522953 6.735915 4.931635 5.439006 3.615208 20 H 3.730809 6.736253 5.439265 4.932007 3.126744 21 H 2.710421 5.242826 4.712321 3.247545 2.128646 22 H 3.407675 5.714928 3.895774 4.531453 3.773178 23 H 2.226027 5.715403 4.531887 3.896252 3.299122 11 12 13 14 15 11 C 0.000000 12 C 1.343535 0.000000 13 C 2.501298 1.501560 0.000000 14 C 2.917575 2.574460 1.543837 0.000000 15 C 2.438043 2.832665 2.574463 1.501558 0.000000 16 H 2.183942 3.389076 4.003441 3.498267 2.128982 17 H 1.087628 2.128980 3.498269 4.003433 3.389080 18 H 2.128645 1.088450 2.197204 3.540743 3.915310 19 H 3.126775 2.114888 1.113157 2.172170 3.294939 20 H 3.615145 3.294891 2.172168 1.113157 2.114888 21 H 3.439103 3.915308 3.540739 2.197200 1.088449 22 H 3.299114 2.153009 1.107494 2.183822 3.336950 23 H 3.773211 3.336985 2.183822 1.107494 2.153001 16 17 18 19 20 16 H 0.000000 17 H 2.454681 0.000000 18 H 4.297525 2.492246 0.000000 19 H 4.668844 4.033101 2.553053 0.000000 20 H 4.033085 4.668764 4.215607 2.253607 0.000000 21 H 2.492252 4.297534 4.993503 4.215652 2.553078 22 H 4.841249 4.219634 2.484229 1.763335 2.877614 23 H 4.219636 4.841294 4.198782 2.877577 1.763341 21 22 23 21 H 0.000000 22 H 4.198731 0.000000 23 H 2.484196 2.294631 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): 1.8446734 0.9925468 0.9277229 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 375.6868979450 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.447555541695E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=4.93D-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 0.000943179 -0.000000699 0.000626919 2 6 0.006128936 -0.000023675 -0.004905847 3 6 0.006128024 0.000025100 -0.004904801 4 1 -0.000130840 0.000000053 0.000007504 5 1 0.000516265 0.000004045 -0.000405965 6 1 0.000516233 -0.000003920 -0.000405939 7 1 0.000134113 -0.000000196 0.000259090 8 8 0.002943075 -0.000048353 -0.001204413 9 8 0.002941913 0.000047532 -0.001202946 10 6 -0.000978370 -0.000084389 0.000449258 11 6 -0.000980043 0.000084654 0.000450475 12 6 -0.006149435 0.000560289 0.004201471 13 6 -0.002078062 0.000010547 0.001002221 14 6 -0.002075865 -0.000010722 0.001000384 15 6 -0.006145940 -0.000560268 0.004198405 16 1 0.000008916 0.000006452 -0.000022886 17 1 0.000008690 -0.000006431 -0.000022725 18 1 -0.000951487 0.000068174 0.000650146 19 1 -0.000222703 0.000010986 -0.000418374 20 1 -0.000222460 -0.000010792 -0.000418617 21 1 -0.000951005 -0.000068190 0.000649785 22 1 0.000308279 -0.000047948 0.000208527 23 1 0.000308586 0.000047750 0.000208328 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149435 RMS 0.001991175 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 = 0.000000215 at pt 68 Maximum DWI gradient std dev = 0.003606813 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 4.12574 # 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 2.393980 -0.000411 0.340276 2 6 0 0.812999 0.673380 -1.170699 3 6 0 0.812749 -0.672472 -1.171213 4 1 0 2.190577 -0.000794 1.418184 5 1 0 0.298976 1.451772 -1.689574 6 1 0 0.298413 -1.450279 -1.690655 7 1 0 3.449884 -0.000485 0.040392 8 8 0 1.751789 1.167187 -0.249940 9 8 0 1.751370 -1.167322 -0.250845 10 6 0 -0.655240 -0.731491 1.446639 11 6 0 -0.654785 0.729913 1.447370 12 6 0 -1.262125 1.417331 0.466181 13 6 0 -2.154947 0.772570 -0.554276 14 6 0 -2.155477 -0.771204 -0.555005 15 6 0 -1.263042 -1.417549 0.464786 16 1 0 -0.078110 -1.228578 2.223062 17 1 0 -0.077379 1.225867 2.224311 18 1 0 -1.175387 2.499351 0.385487 19 1 0 -3.190708 1.128321 -0.355978 20 1 0 -3.191473 -1.126429 -0.356984 21 1 0 -1.177004 -2.499543 0.383018 22 1 0 -1.909187 1.147416 -1.567258 23 1 0 -1.910026 -1.145261 -1.568354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288349 0.000000 3 C 2.288352 1.345852 0.000000 4 H 1.096931 3.009078 3.009075 0.000000 5 H 3.258553 1.067401 2.246124 3.917431 0.000000 6 H 3.258557 2.246125 1.067401 3.917419 2.902051 7 H 1.097663 2.978926 2.978931 1.866592 3.876862 8 O 1.457412 1.404624 2.261611 2.083112 2.064994 9 O 1.457413 2.261605 1.404622 2.083110 3.322506 10 C 3.325095 3.313585 3.001936 2.938265 3.938654 11 C 3.324756 3.001978 3.313204 2.937835 3.357255 12 C 3.923385 2.745721 3.369487 3.852083 2.661861 13 C 4.700049 3.032906 3.357972 4.834487 2.787822 14 C 4.700342 3.358237 3.033122 4.834790 3.500459 15 C 3.923977 3.369977 2.746005 3.852746 3.913333 16 H 3.341333 3.991132 3.553024 2.702262 4.757645 17 H 3.340802 3.553042 3.990689 2.701511 3.938422 18 H 4.357894 3.116018 4.054191 4.318206 2.752643 19 H 5.739996 4.111011 4.464878 5.777611 3.749799 20 H 5.740329 4.465114 4.111307 5.777953 4.539400 21 H 4.358832 4.054823 3.116559 4.319250 4.699686 22 H 4.844939 2.791463 3.298148 5.199934 2.232392 23 H 4.845412 3.298552 2.791909 5.200400 3.411592 6 7 8 9 10 6 H 0.000000 7 H 3.876879 0.000000 8 O 3.322512 2.081173 0.000000 9 O 2.064994 2.081172 2.334510 0.000000 10 C 3.356892 4.400448 3.503876 2.977108 0.000000 11 C 3.938150 4.400157 2.977192 3.503287 1.461404 12 C 3.912852 4.939082 3.107906 4.034317 2.438656 13 C 3.500198 5.689057 3.938391 4.372020 2.918043 14 C 2.787906 5.689339 4.372317 3.938639 2.501773 15 C 2.661793 4.939621 4.034960 3.108283 1.343181 16 H 3.938033 4.326546 3.899225 3.077493 1.087661 17 H 4.757093 4.326087 3.077534 3.898471 2.184021 18 H 4.699152 5.268909 3.278229 4.734482 3.440194 19 H 4.539219 6.747502 4.943787 5.450245 3.624490 20 H 3.750049 6.747835 5.450502 4.944152 3.137118 21 H 2.752804 5.269799 4.735333 3.279019 2.128271 22 H 3.411267 5.711554 3.890817 4.526658 3.766463 23 H 2.232755 5.712023 4.527087 3.891289 3.291789 11 12 13 14 15 11 C 0.000000 12 C 1.343182 0.000000 13 C 2.501777 1.501392 0.000000 14 C 2.918037 2.574993 1.543774 0.000000 15 C 2.438656 2.834881 2.574995 1.501391 0.000000 16 H 2.184019 3.389595 4.003929 3.498900 2.128687 17 H 1.087660 2.128686 3.498901 4.003921 3.389598 18 H 2.128270 1.088486 2.196467 3.541417 3.918684 19 H 3.137148 2.116342 1.112962 2.172444 3.297121 20 H 3.624429 3.297074 2.172442 1.112962 2.116342 21 H 3.440196 3.918682 3.541414 2.196463 1.088485 22 H 3.291780 2.150910 1.107719 2.183213 3.335528 23 H 3.766497 3.335563 2.183212 1.107718 2.150903 16 17 18 19 20 16 H 0.000000 17 H 2.454445 0.000000 18 H 4.298622 2.491718 0.000000 19 H 4.679176 4.044777 2.547747 0.000000 20 H 4.044762 4.679099 4.214516 2.254750 0.000000 21 H 2.491723 4.298630 4.998895 4.214560 2.547770 22 H 4.833705 4.211611 2.485840 1.763480 2.877393 23 H 4.211614 4.833751 4.200046 2.877356 1.763485 21 22 23 21 H 0.000000 22 H 4.199997 0.000000 23 H 2.485810 2.292677 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): 1.8392067 0.9853395 0.9224681 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 375.1959426291 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.460089680079E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=4.80D-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 0.000856846 -0.000000632 0.000594307 2 6 0.005500847 -0.000015712 -0.004282087 3 6 0.005500219 0.000016900 -0.004281404 4 1 -0.000142858 0.000000055 0.000001040 5 1 0.000483562 0.000002485 -0.000377186 6 1 0.000483544 -0.000002367 -0.000377177 7 1 0.000124610 -0.000000188 0.000262074 8 8 0.002903262 -0.000040742 -0.001279100 9 8 0.002902124 0.000040108 -0.001277782 10 6 -0.001063019 -0.000064761 0.000470461 11 6 -0.001064528 0.000065064 0.000471520 12 6 -0.005457533 0.000406898 0.003684121 13 6 -0.001983845 0.000009063 0.000950195 14 6 -0.001981870 -0.000009236 0.000948566 15 6 -0.005454427 -0.000406916 0.003681549 16 1 -0.000017202 0.000004143 -0.000009768 17 1 -0.000017409 -0.000004114 -0.000009622 18 1 -0.000836214 0.000042219 0.000571055 19 1 -0.000198551 0.000010234 -0.000351314 20 1 -0.000198331 -0.000010082 -0.000351550 21 1 -0.000835761 -0.000042250 0.000570743 22 1 0.000248121 -0.000041382 0.000195764 23 1 0.000248414 0.000041215 0.000195595 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500847 RMS 0.001790492 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 = 0.000000212 at pt 68 Maximum DWI gradient std dev = 0.003792330 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 4.38362 # 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 2.396120 -0.000413 0.341794 2 6 0 0.826603 0.673326 -1.181203 3 6 0 0.826352 -0.672415 -1.181715 4 1 0 2.185930 -0.000793 1.418402 5 1 0 0.313350 1.451771 -1.700665 6 1 0 0.312787 -1.450274 -1.701746 7 1 0 3.453893 -0.000491 0.048502 8 8 0 1.757448 1.167134 -0.252487 9 8 0 1.757027 -1.167270 -0.253390 10 6 0 -0.658077 -0.731585 1.447973 11 6 0 -0.657626 0.730008 1.448707 12 6 0 -1.275582 1.418219 0.475149 13 6 0 -2.159969 0.772535 -0.551823 14 6 0 -2.160494 -0.771171 -0.552557 15 6 0 -1.276492 -1.418437 0.473748 16 1 0 -0.078930 -1.228498 2.223040 17 1 0 -0.078205 1.225788 2.224294 18 1 0 -1.199603 2.501611 0.401898 19 1 0 -3.197574 1.128908 -0.365741 20 1 0 -3.198333 -1.127012 -0.366754 21 1 0 -1.201207 -2.501803 0.399418 22 1 0 -1.902101 1.146497 -1.562350 23 1 0 -1.902932 -1.144346 -1.563452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288412 0.000000 3 C 2.288414 1.345742 0.000000 4 H 1.096935 3.010009 3.010006 0.000000 5 H 3.258590 1.067354 2.246029 3.917279 0.000000 6 H 3.258593 2.246030 1.067354 3.917268 2.902045 7 H 1.097681 2.978063 2.978068 1.866643 3.877069 8 O 1.457476 1.404576 2.261492 2.083152 2.064862 9 O 1.457477 2.261487 1.404573 2.083150 3.322377 10 C 3.329619 3.330258 3.020313 2.936546 3.952801 11 C 3.329284 3.020360 3.329880 2.936119 3.373763 12 C 3.938489 2.778048 3.396186 3.858158 2.694438 13 C 4.706798 3.053780 3.376797 4.833907 2.810427 14 C 4.707087 3.377057 3.053988 4.834208 3.518455 15 C 3.939071 3.396666 2.778319 3.858815 3.936211 16 H 3.342627 4.003223 3.566668 2.698943 4.767933 17 H 3.342104 3.566693 4.002786 2.698197 3.950909 18 H 4.380977 3.155051 4.084944 4.330951 2.794988 19 H 5.750251 4.131166 4.483588 5.782863 3.769993 20 H 5.750579 4.483821 4.131453 5.783203 4.556462 21 H 4.381899 4.085563 3.155573 4.331983 4.725990 22 H 4.838995 2.795530 3.301179 5.187789 2.240657 23 H 4.839462 3.301576 2.795967 5.188252 3.416219 6 7 8 9 10 6 H 0.000000 7 H 3.877085 0.000000 8 O 3.322382 2.081314 0.000000 9 O 2.064862 2.081314 2.334405 0.000000 10 C 3.373399 4.404692 3.511618 2.986165 0.000000 11 C 3.952301 4.404405 2.986256 3.511032 1.461593 12 C 3.935739 4.956077 3.129181 4.051203 2.439130 13 C 3.518199 5.698544 3.948603 4.381183 2.918431 14 C 2.810505 5.698821 4.381477 3.948844 2.502188 15 C 2.694363 4.956606 4.051838 3.129545 1.342877 16 H 3.950516 4.326367 3.903790 3.083374 1.087687 17 H 4.767386 4.325916 3.083425 3.903040 2.184086 18 H 4.725467 5.295321 3.309562 4.757284 3.441087 19 H 4.556284 6.759375 4.956464 5.461971 3.633186 20 H 3.770234 6.759703 5.462227 4.956820 3.146823 21 H 2.795136 5.296193 4.758122 3.310330 2.127940 22 H 3.415901 5.709387 3.886961 4.522844 3.759898 23 H 2.241010 5.709848 4.523267 3.887427 3.284618 11 12 13 14 15 11 C 0.000000 12 C 1.342878 0.000000 13 C 2.502192 1.501239 0.000000 14 C 2.918425 2.575398 1.543706 0.000000 15 C 2.439130 2.836657 2.575400 1.501238 0.000000 16 H 2.184084 3.390016 4.004338 3.499428 2.128440 17 H 1.087686 2.128438 3.499429 4.004331 3.390019 18 H 2.127940 1.088521 2.195812 3.541948 3.921461 19 H 3.146852 2.117746 1.112768 2.172725 3.299131 20 H 3.633127 3.299086 2.172724 1.112768 2.117745 21 H 3.441088 3.921459 3.541945 2.195809 1.088519 22 H 3.284608 2.148898 1.107930 2.182636 3.334062 23 H 3.759932 3.334097 2.182635 1.107930 2.148892 16 17 18 19 20 16 H 0.000000 17 H 2.454286 0.000000 18 H 4.299556 2.491262 0.000000 19 H 4.688826 4.055629 2.542729 0.000000 20 H 4.055614 4.688751 4.213389 2.255921 0.000000 21 H 2.491267 4.299563 5.003415 4.213432 2.542751 22 H 4.826358 4.203755 2.487591 1.763642 2.877240 23 H 4.203759 4.826404 4.201223 2.877203 1.763647 21 22 23 21 H 0.000000 22 H 4.201176 0.000000 23 H 2.487563 2.290843 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): 1.8339574 0.9779791 0.9170635 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 374.6994965883 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.471311047056E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=4.72D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-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 0.000777622 -0.000000571 0.000560083 2 6 0.004930153 -0.000010356 -0.003733887 3 6 0.004929714 0.000011339 -0.003733436 4 1 -0.000151153 0.000000056 -0.000005709 5 1 0.000448690 0.000001337 -0.000346006 6 1 0.000448677 -0.000001232 -0.000346002 7 1 0.000114336 -0.000000180 0.000262129 8 8 0.002846963 -0.000033015 -0.001325588 9 8 0.002845887 0.000032534 -0.001324448 10 6 -0.001137996 -0.000049924 0.000493520 11 6 -0.001139348 0.000050255 0.000494443 12 6 -0.004821332 0.000291226 0.003211742 13 6 -0.001886958 0.000008390 0.000902834 14 6 -0.001885178 -0.000008562 0.000901391 15 6 -0.004818555 -0.000291266 0.003209562 16 1 -0.000039153 0.000002757 0.000002100 17 1 -0.000039341 -0.000002723 0.000002231 18 1 -0.000727403 0.000022771 0.000495730 19 1 -0.000177997 0.000009161 -0.000289578 20 1 -0.000177795 -0.000009048 -0.000289799 21 1 -0.000726984 -0.000022811 0.000495461 22 1 0.000193440 -0.000035423 0.000181685 23 1 0.000193710 0.000035286 0.000181542 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930153 RMS 0.001610105 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003914923 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 4.64150 # 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 2.398290 -0.000414 0.343386 2 6 0 0.840226 0.673285 -1.191443 3 6 0 0.839974 -0.672371 -1.191954 4 1 0 2.180497 -0.000791 1.418500 5 1 0 0.328186 1.451749 -1.711989 6 1 0 0.327623 -1.450249 -1.713071 7 1 0 3.458096 -0.000497 0.057499 8 8 0 1.763629 1.167091 -0.255410 9 8 0 1.763206 -1.167228 -0.256310 10 6 0 -0.661452 -0.731655 1.449528 11 6 0 -0.661004 0.730079 1.450264 12 6 0 -1.288844 1.418920 0.483862 13 6 0 -2.165304 0.772501 -0.549217 14 6 0 -2.165825 -0.771137 -0.549955 15 6 0 -1.289746 -1.419139 0.482455 16 1 0 -0.080557 -1.228441 2.223395 17 1 0 -0.079839 1.225732 2.224653 18 1 0 -1.223049 2.503467 0.417733 19 1 0 -3.204492 1.129494 -0.374639 20 1 0 -3.205245 -1.127593 -0.375660 21 1 0 -1.224640 -2.503659 0.415243 22 1 0 -1.895991 1.145638 -1.557277 23 1 0 -1.896813 -1.143491 -1.558384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288479 0.000000 3 C 2.288481 1.345656 0.000000 4 H 1.096952 3.010400 3.010397 0.000000 5 H 3.258632 1.067314 2.245941 3.916745 0.000000 6 H 3.258635 2.245941 1.067315 3.916734 2.901998 7 H 1.097689 2.977765 2.977769 1.866704 3.877685 8 O 1.457539 1.404520 2.261388 2.083195 2.064740 9 O 1.457540 2.261383 1.404518 2.083194 3.322247 10 C 3.334709 3.347181 3.038950 2.934587 3.967597 11 C 3.334379 3.039003 3.346807 2.934163 3.391040 12 C 3.953379 2.809904 3.422532 3.863348 2.727201 13 C 4.713866 3.074981 3.395948 4.832792 2.833886 14 C 4.714151 3.396204 3.075182 4.833090 3.537179 15 C 3.953951 3.423003 2.810163 3.863998 3.959203 16 H 3.344722 4.015659 3.580670 2.695802 4.778885 17 H 3.344207 3.580702 4.015227 2.695062 3.964180 18 H 4.403299 3.193136 4.114985 4.342461 2.836927 19 H 5.760505 4.151510 4.502491 5.787141 3.791064 20 H 5.760830 4.502721 4.151790 5.787478 4.574267 21 H 4.404205 4.115590 3.193639 4.343481 4.752014 22 H 4.833923 2.800685 3.305167 5.175645 2.250468 23 H 4.834384 3.305556 2.801112 5.176104 3.421913 6 7 8 9 10 6 H 0.000000 7 H 3.877700 0.000000 8 O 3.322252 2.081440 0.000000 9 O 2.064740 2.081439 2.334319 0.000000 10 C 3.390675 4.409423 3.520379 2.996427 0.000000 11 C 3.967102 4.409141 2.996524 3.519796 1.461734 12 C 3.958739 4.972924 3.150799 4.068296 2.439489 13 C 3.536927 5.708613 3.959614 4.391074 2.918739 14 C 2.833957 5.708885 4.391366 3.959848 2.502524 15 C 2.727120 4.973443 4.068922 3.151150 1.342616 16 H 3.963783 4.326779 3.909485 3.090655 1.087706 17 H 4.778343 4.326335 3.090716 3.908740 2.184138 18 H 4.751502 5.320970 3.340549 4.779754 3.441803 19 H 4.574091 6.771536 4.969694 5.474208 3.641224 20 H 3.791296 6.771860 5.474463 4.970042 3.155782 21 H 2.837061 5.321825 4.780579 3.341295 2.127657 22 H 3.421602 5.708536 3.884345 4.520132 3.753557 23 H 2.250809 5.708989 4.520549 3.884803 3.277691 11 12 13 14 15 11 C 0.000000 12 C 1.342617 0.000000 13 C 2.502527 1.501097 0.000000 14 C 2.918734 2.575698 1.543637 0.000000 15 C 2.439489 2.838060 2.575700 1.501096 0.000000 16 H 2.184135 3.390347 4.004661 3.499848 2.128233 17 H 1.087706 2.128232 3.499848 4.004656 3.390350 18 H 2.127656 1.088551 2.195240 3.542354 3.923706 19 H 3.155809 2.119079 1.112580 2.173007 3.300968 20 H 3.641168 3.300924 2.173006 1.112580 2.119079 21 H 3.441804 3.923705 3.542352 2.195238 1.088550 22 H 3.277680 2.146988 1.108127 2.182094 3.332584 23 H 3.753591 3.332618 2.182093 1.108127 2.146982 16 17 18 19 20 16 H 0.000000 17 H 2.454173 0.000000 18 H 4.300330 2.490882 0.000000 19 H 4.697723 4.065592 2.538065 0.000000 20 H 4.065579 4.697651 4.212264 2.257087 0.000000 21 H 2.490887 4.300336 5.007127 4.212307 2.538086 22 H 4.819287 4.196167 2.489420 1.763821 2.877142 23 H 4.196171 4.819334 4.202297 2.877106 1.763826 21 22 23 21 H 0.000000 22 H 4.202252 0.000000 23 H 2.489393 2.289130 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): 1.8289086 0.9704712 0.9115060 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 374.1972403177 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.481348151917E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-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 0.000706191 -0.000000516 0.000523392 2 6 0.004414433 -0.000006791 -0.003254856 3 6 0.004414114 0.000007603 -0.003254547 4 1 -0.000155609 0.000000053 -0.000012722 5 1 0.000412998 0.000000481 -0.000314061 6 1 0.000412989 -0.000000389 -0.000314062 7 1 0.000103410 -0.000000169 0.000259085 8 8 0.002773874 -0.000026202 -0.001345680 9 8 0.002772886 0.000025840 -0.001344713 10 6 -0.001199845 -0.000038416 0.000517534 11 6 -0.001201052 0.000038764 0.000518338 12 6 -0.004240522 0.000205389 0.002783507 13 6 -0.001789051 0.000007956 0.000858324 14 6 -0.001787458 -0.000008126 0.000857053 15 6 -0.004238025 -0.000205440 0.002781636 16 1 -0.000057331 0.000001971 0.000012799 17 1 -0.000057499 -0.000001934 0.000012914 18 1 -0.000626555 0.000009086 0.000425331 19 1 -0.000160710 0.000007999 -0.000233674 20 1 -0.000160525 -0.000007920 -0.000233875 21 1 -0.000626166 -0.000009131 0.000425098 22 1 0.000144602 -0.000030048 0.000166651 23 1 0.000144850 0.000029938 0.000166529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414433 RMS 0.001448587 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964447 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.89937 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400496 -0.000416 0.345040 2 6 0 0.853862 0.673252 -1.201428 3 6 0 0.853609 -0.672336 -1.201938 4 1 0 2.174304 -0.000789 1.418450 5 1 0 0.343389 1.451713 -1.723447 6 1 0 0.342826 -1.450210 -1.724529 7 1 0 3.462477 -0.000503 0.067356 8 8 0 1.770337 1.167058 -0.258701 9 8 0 1.769911 -1.167196 -0.259599 10 6 0 -0.665408 -0.731707 1.451334 11 6 0 -0.664964 0.730131 1.452073 12 6 0 -1.301860 1.419465 0.492281 13 6 0 -2.170956 0.772467 -0.546450 14 6 0 -2.171471 -0.771104 -0.547191 15 6 0 -1.302754 -1.419684 0.490868 16 1 0 -0.083029 -1.228395 2.224169 17 1 0 -0.082317 1.225688 2.225431 18 1 0 -1.245538 2.504958 0.432841 19 1 0 -3.211484 1.130064 -0.382569 20 1 0 -3.212230 -1.128161 -0.383598 21 1 0 -1.247116 -2.505151 0.430343 22 1 0 -1.890959 1.144841 -1.552078 23 1 0 -1.891772 -1.142697 -1.553190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288552 0.000000 3 C 2.288553 1.345588 0.000000 4 H 1.096983 3.010259 3.010256 0.000000 5 H 3.258682 1.067281 2.245859 3.915805 0.000000 6 H 3.258685 2.245859 1.067281 3.915795 2.901923 7 H 1.097685 2.978025 2.978029 1.866774 3.878739 8 O 1.457601 1.404459 2.261295 2.083241 2.064628 9 O 1.457601 2.261291 1.404456 2.083240 3.322123 10 C 3.340425 3.364408 3.057906 2.932454 3.982993 11 C 3.340099 3.057963 3.364038 2.932033 3.409016 12 C 3.968020 2.841236 3.448486 3.867638 2.759952 13 C 4.721257 3.096508 3.415423 4.831153 2.858081 14 C 4.721538 3.415674 3.096701 4.831448 3.556545 15 C 3.968582 3.448948 2.841482 3.868281 3.982198 16 H 3.347679 4.028491 3.595094 2.692908 4.790458 17 H 3.347171 3.595132 4.028065 2.692174 3.978184 18 H 4.424722 3.230087 4.144167 4.352644 2.878124 19 H 5.770764 4.172079 4.521614 5.790441 3.812943 20 H 5.771084 4.521841 4.172350 5.790776 4.592752 21 H 4.425612 4.144759 3.230572 4.353653 4.777581 22 H 4.829830 2.807026 3.310195 5.163610 2.261825 23 H 4.830284 3.310576 2.807443 5.164065 3.428687 6 7 8 9 10 6 H 0.000000 7 H 3.878753 0.000000 8 O 3.322127 2.081550 0.000000 9 O 2.064628 2.081550 2.334255 0.000000 10 C 3.408649 4.414690 3.530210 3.007944 0.000000 11 C 3.982503 4.414412 3.008047 3.529631 1.461838 12 C 3.981742 4.989567 3.172708 4.085575 2.439753 13 C 3.556298 5.719248 3.971434 4.401705 2.918965 14 C 2.858146 5.719516 4.401994 3.971662 2.502775 15 C 2.759863 4.990076 4.086194 3.173046 1.342393 16 H 3.977784 4.327837 3.916352 3.099393 1.087721 17 H 4.789922 4.327400 3.099464 3.915612 2.184173 18 H 4.777080 5.345682 3.371010 4.801784 3.442365 19 H 4.592579 6.783979 4.983498 5.486969 3.648547 20 H 3.813166 6.784297 5.487222 4.983837 3.163930 21 H 2.878243 5.346520 4.802595 3.371735 2.127419 22 H 3.428385 5.709086 3.883092 4.518627 3.747518 23 H 2.262155 5.709532 4.519039 3.883542 3.271093 11 12 13 14 15 11 C 0.000000 12 C 1.342393 0.000000 13 C 2.502778 1.500965 0.000000 14 C 2.918960 2.575911 1.543571 0.000000 15 C 2.439753 2.839150 2.575913 1.500964 0.000000 16 H 2.184172 3.390597 4.004899 3.500163 2.128063 17 H 1.087721 2.128061 3.500164 4.004894 3.390600 18 H 2.127419 1.088577 2.194751 3.542654 3.925488 19 H 3.163957 2.120325 1.112399 2.173285 3.302629 20 H 3.648493 3.302587 2.173284 1.112399 2.120324 21 H 3.442366 3.925487 3.542652 2.194749 1.088575 22 H 3.271081 2.145194 1.108308 2.181589 3.331126 23 H 3.747553 3.331160 2.181588 1.108308 2.145189 16 17 18 19 20 16 H 0.000000 17 H 2.454083 0.000000 18 H 4.300954 2.490581 0.000000 19 H 4.705809 4.074616 2.533805 0.000000 20 H 4.074603 4.705740 4.211176 2.258225 0.000000 21 H 2.490585 4.300960 5.010109 4.211217 2.533826 22 H 4.812577 4.188949 2.491263 1.764016 2.877089 23 H 4.188954 4.812624 4.203252 2.877054 1.764020 21 22 23 21 H 0.000000 22 H 4.203209 0.000000 23 H 2.491237 2.287539 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): 1.8240437 0.9628250 0.9057978 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 373.6890835190 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.490323990196E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=9.65D-08 Max=8.98D-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 0.000643008 -0.000000466 0.000483609 2 6 0.003950500 -0.000004467 -0.002838193 3 6 0.003950267 0.000005141 -0.002837994 4 1 -0.000156265 0.000000054 -0.000019897 5 1 0.000377548 -0.000000156 -0.000282594 6 1 0.000377538 0.000000239 -0.000282592 7 1 0.000092040 -0.000000157 0.000252893 8 8 0.002684264 -0.000020829 -0.001341615 9 8 0.002683385 0.000020551 -0.001340800 10 6 -0.001245949 -0.000029223 0.000540996 11 6 -0.001247033 0.000029574 0.000541696 12 6 -0.003714650 0.000142696 0.002398695 13 6 -0.001691060 0.000007414 0.000815051 14 6 -0.001689621 -0.000007581 0.000813931 15 6 -0.003712403 -0.000142745 0.002397082 16 1 -0.000072003 0.000001544 0.000022286 17 1 -0.000072150 -0.000001507 0.000022385 18 1 -0.000534673 0.000000261 0.000360731 19 1 -0.000146258 0.000006876 -0.000183987 20 1 -0.000146089 -0.000006829 -0.000184166 21 1 -0.000534320 -0.000000310 0.000360527 22 1 0.000101853 -0.000025210 0.000151030 23 1 0.000102072 0.000025129 0.000150925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950500 RMS 0.001304359 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942007 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 5.15724 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402743 -0.000417 0.346736 2 6 0 0.867500 0.673227 -1.211165 3 6 0 0.867247 -0.672309 -1.211674 4 1 0 2.167407 -0.000787 1.418223 5 1 0 0.358865 1.451667 -1.734947 6 1 0 0.358301 -1.450160 -1.736028 7 1 0 3.467013 -0.000510 0.078012 8 8 0 1.777562 1.167035 -0.262343 9 8 0 1.777134 -1.167174 -0.263239 10 6 0 -0.669974 -0.731744 1.453422 11 6 0 -0.669534 0.730169 1.454164 12 6 0 -1.314579 1.419882 0.500370 13 6 0 -2.176922 0.772436 -0.543519 14 6 0 -2.177432 -0.771073 -0.544264 15 6 0 -1.315465 -1.420100 0.498952 16 1 0 -0.086373 -1.228353 2.225401 17 1 0 -0.085667 1.225648 2.226667 18 1 0 -1.266910 2.506130 0.447092 19 1 0 -3.218568 1.130609 -0.389447 20 1 0 -3.219308 -1.128705 -0.390484 21 1 0 -1.268474 -2.506323 0.444584 22 1 0 -1.887086 1.144106 -1.546799 23 1 0 -1.887890 -1.141964 -1.547917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288629 0.000000 3 C 2.288630 1.345536 0.000000 4 H 1.097027 3.009607 3.009604 0.000000 5 H 3.258741 1.067252 2.245782 3.914451 0.000000 6 H 3.258743 2.245783 1.067252 3.914442 2.901827 7 H 1.097671 2.978819 2.978823 1.866853 3.880234 8 O 1.457661 1.404394 2.261214 2.083289 2.064528 9 O 1.457662 2.261210 1.404391 2.083288 3.322008 10 C 3.346817 3.381981 3.077226 2.930233 3.998936 11 C 3.346497 3.077287 3.381616 2.929816 3.427621 12 C 3.982378 2.871988 3.474006 3.871044 2.792501 13 C 4.728973 3.118349 3.435212 4.829027 2.882892 14 C 4.729249 3.435458 3.118535 4.829320 3.576465 15 C 3.982931 3.474457 2.872223 3.871680 4.005088 16 H 3.351553 4.041766 3.609995 2.690350 4.802614 17 H 3.351054 3.610039 4.041345 2.689622 3.992878 18 H 4.445133 3.265740 4.172362 4.361452 2.918275 19 H 5.781032 4.192895 4.540975 5.792794 3.835553 20 H 5.781348 4.541198 4.193159 5.793127 4.611856 21 H 4.446007 4.172940 3.266206 4.362449 4.802527 22 H 4.826805 2.814627 3.316327 5.151801 2.274706 23 H 4.827253 3.316700 2.815034 5.152253 3.436540 6 7 8 9 10 6 H 0.000000 7 H 3.880247 0.000000 8 O 3.322012 2.081645 0.000000 9 O 2.064529 2.081645 2.334210 0.000000 10 C 3.427254 4.420533 3.541136 3.020739 0.000000 11 C 3.998450 4.420260 3.020848 3.540560 1.461913 12 C 4.004640 5.005948 3.194839 4.103004 2.439942 13 C 3.576222 5.730422 3.984057 4.413071 2.919114 14 C 2.882950 5.730685 4.413357 3.984277 2.502944 15 C 2.792406 5.006447 4.103615 3.195164 1.342203 16 H 3.992475 4.329599 3.924413 3.109619 1.087733 17 H 4.802084 4.329170 3.109699 3.923679 2.184194 18 H 4.802037 5.369310 3.400777 4.823270 3.442798 19 H 4.611685 6.796686 4.997879 5.500252 3.655114 20 H 3.835767 6.796999 5.500505 4.998210 3.171226 21 H 2.918381 5.370131 4.824069 3.401480 2.127225 22 H 3.436246 5.711089 3.883298 4.518413 3.741858 23 H 2.275026 5.711527 4.518818 3.883740 3.264910 11 12 13 14 15 11 C 0.000000 12 C 1.342203 0.000000 13 C 2.502947 1.500841 0.000000 14 C 2.919110 2.576055 1.543510 0.000000 15 C 2.439942 2.839982 2.576057 1.500841 0.000000 16 H 2.184192 3.390777 4.005056 3.500383 2.127924 17 H 1.087732 2.127923 3.500383 4.005052 3.390780 18 H 2.127225 1.088598 2.194339 3.542866 3.926872 19 H 3.171251 2.121468 1.112229 2.173552 3.304115 20 H 3.655063 3.304074 2.173552 1.112229 2.121468 21 H 3.442798 3.926871 3.542864 2.194337 1.088597 22 H 3.264898 2.143530 1.108474 2.181121 3.329715 23 H 3.741893 3.329748 2.181120 1.108474 2.143525 16 17 18 19 20 16 H 0.000000 17 H 2.454001 0.000000 18 H 4.301443 2.490353 0.000000 19 H 4.713044 4.082666 2.529985 0.000000 20 H 4.082654 4.712978 4.210156 2.259314 0.000000 21 H 2.490357 4.301448 5.012453 4.210196 2.530004 22 H 4.806311 4.182202 2.493057 1.764225 2.877073 23 H 4.182207 4.806358 4.204077 2.877038 1.764228 21 22 23 21 H 0.000000 22 H 4.204036 0.000000 23 H 2.493032 2.286070 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): 1.8193478 0.9550550 0.8999456 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 373.1752192533 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.498354147734E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-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 0.000588221 -0.000000420 0.000440529 2 6 0.003534701 -0.000002986 -0.002477077 3 6 0.003534514 0.000003543 -0.002476931 4 1 -0.000153277 0.000000052 -0.000027034 5 1 0.000343157 -0.000000631 -0.000252507 6 1 0.000343144 0.000000702 -0.000252503 7 1 0.000080500 -0.000000146 0.000243606 8 8 0.002579006 -0.000017023 -0.001316034 9 8 0.002578238 0.000016814 -0.001315370 10 6 -0.001274716 -0.000021719 0.000561995 11 6 -0.001275682 0.000022062 0.000562606 12 6 -0.003242876 0.000097636 0.002056427 13 6 -0.001593334 0.000006633 0.000771739 14 6 -0.001592048 -0.000006793 0.000770758 15 6 -0.003240845 -0.000097679 0.002055019 16 1 -0.000083367 0.000001314 0.000030456 17 1 -0.000083497 -0.000001278 0.000030542 18 1 -0.000452414 -0.000004694 0.000302566 19 1 -0.000134131 0.000005862 -0.000140740 20 1 -0.000133977 -0.000005840 -0.000140896 21 1 -0.000452091 0.000004647 0.000302387 22 1 0.000065290 -0.000020885 0.000135277 23 1 0.000065485 0.000020826 0.000135187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534701 RMS 0.001175727 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003870529 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 5.41511 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405045 -0.000419 0.348445 2 6 0 0.881127 0.673208 -1.220661 3 6 0 0.880873 -0.672287 -1.221170 4 1 0 2.159902 -0.000785 1.417788 5 1 0 0.374523 1.451614 -1.746408 6 1 0 0.373958 -1.450104 -1.747490 7 1 0 3.471677 -0.000517 0.089364 8 8 0 1.785279 1.167021 -0.266308 9 8 0 1.784849 -1.167160 -0.267202 10 6 0 -0.675162 -0.731769 1.455815 11 6 0 -0.674726 0.730196 1.456559 12 6 0 -1.326957 1.420193 0.508100 13 6 0 -2.183192 0.772408 -0.540430 14 6 0 -2.183698 -0.771046 -0.541179 15 6 0 -1.327835 -1.420412 0.506676 16 1 0 -0.090599 -1.228310 2.227121 17 1 0 -0.089898 1.225606 2.228391 18 1 0 -1.287042 2.507029 0.460382 19 1 0 -3.225759 1.131121 -0.395223 20 1 0 -3.226492 -1.129216 -0.396266 21 1 0 -1.288592 -2.507223 0.457865 22 1 0 -1.884422 1.143432 -1.541491 23 1 0 -1.885217 -1.141293 -1.542613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288710 0.000000 3 C 2.288711 1.345495 0.000000 4 H 1.097083 3.008480 3.008477 0.000000 5 H 3.258808 1.067227 2.245711 3.912695 0.000000 6 H 3.258810 2.245712 1.067227 3.912686 2.901718 7 H 1.097646 2.980104 2.980107 1.866940 3.882152 8 O 1.457720 1.404326 2.261142 2.083337 2.064442 9 O 1.457720 2.261139 1.404324 2.083336 3.321904 10 C 3.353926 3.399930 3.096939 2.928032 4.015374 11 C 3.353611 3.097004 3.399570 2.927619 3.446790 12 C 3.996432 2.902110 3.499052 3.873616 2.824682 13 C 4.737012 3.140479 3.455293 4.826481 2.908197 14 C 4.737284 3.455535 3.140659 4.826771 3.596844 15 C 3.996976 3.499493 2.902333 3.874246 4.027771 16 H 3.356394 4.055518 3.625415 2.688232 4.815316 17 H 3.355902 3.625465 4.055104 2.687511 4.008216 18 H 4.464452 3.299965 4.199467 4.368888 2.957131 19 H 5.791319 4.213970 4.560581 5.794270 3.858814 20 H 5.791631 4.560800 4.214226 5.794601 4.631509 21 H 4.465310 4.200032 3.300413 4.369874 4.826712 22 H 4.824913 2.823527 3.323597 5.140343 2.289061 23 H 4.825354 3.323962 2.823924 5.140790 3.445449 6 7 8 9 10 6 H 0.000000 7 H 3.882164 0.000000 8 O 3.321907 2.081726 0.000000 9 O 2.064442 2.081726 2.334181 0.000000 10 C 3.446421 4.426985 3.553151 3.034800 0.000000 11 C 4.014894 4.426717 3.034915 3.552579 1.461965 12 C 4.027332 5.022016 3.217114 4.120537 2.440070 13 C 3.596606 5.742090 3.997453 4.425147 2.919195 14 C 2.908249 5.742348 4.425431 3.997666 2.503040 15 C 2.824579 5.022506 4.121140 3.217426 1.342042 16 H 4.007809 4.332123 3.933665 3.121329 1.087741 17 H 4.814791 4.331701 3.121418 3.932937 2.184199 18 H 4.826233 5.391739 3.429702 4.844126 3.443123 19 H 4.631340 6.809631 5.012824 5.514043 3.660908 20 H 3.859017 6.809939 5.514295 5.013147 3.177649 21 H 2.957221 5.392544 4.844912 3.430383 2.127072 22 H 3.445163 5.714552 3.885017 4.519535 3.736647 23 H 2.289369 5.714983 4.519934 3.885451 3.259220 11 12 13 14 15 11 C 0.000000 12 C 1.342042 0.000000 13 C 2.503042 1.500726 0.000000 14 C 2.919192 2.576144 1.543454 0.000000 15 C 2.440070 2.840605 2.576146 1.500725 0.000000 16 H 2.184197 3.390898 4.005142 3.500520 2.127813 17 H 1.087740 2.127811 3.500520 4.005138 3.390899 18 H 2.127072 1.088615 2.193996 3.543006 3.927926 19 H 3.177673 2.122499 1.112072 2.173806 3.305428 20 H 3.660858 3.305389 2.173806 1.112072 2.122498 21 H 3.443124 3.927924 3.543005 2.193995 1.088614 22 H 3.259207 2.142005 1.108623 2.180692 3.328374 23 H 3.736682 3.328406 2.180691 1.108623 2.142001 16 17 18 19 20 16 H 0.000000 17 H 2.453917 0.000000 18 H 4.301814 2.490192 0.000000 19 H 4.719410 4.089731 2.526619 0.000000 20 H 4.089720 4.719347 4.209227 2.260338 0.000000 21 H 2.490196 4.301818 5.014253 4.209266 2.526638 22 H 4.800562 4.176012 2.494745 1.764445 2.877085 23 H 4.176018 4.800609 4.204766 2.877051 1.764448 21 22 23 21 H 0.000000 22 H 4.204726 0.000000 23 H 2.494722 2.284725 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): 1.8148070 0.9471796 0.8939616 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 372.6561366753 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.505545122337E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=9.03D-08 Max=8.37D-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 0.000541718 -0.000000372 0.000394360 2 6 0.003163032 -0.000002066 -0.002164815 3 6 0.003162868 0.000002527 -0.002164698 4 1 -0.000146970 0.000000050 -0.000033856 5 1 0.000310433 -0.000000973 -0.000224414 6 1 0.000310419 0.000001035 -0.000224409 7 1 0.000069145 -0.000000132 0.000231437 8 8 0.002459586 -0.000014687 -0.001271996 9 8 0.002458924 0.000014523 -0.001271462 10 6 -0.001285503 -0.000015547 0.000578463 11 6 -0.001286369 0.000015875 0.000578996 12 6 -0.002823850 0.000065824 0.001755555 13 6 -0.001495950 0.000005620 0.000727572 14 6 -0.001494805 -0.000005773 0.000726720 15 6 -0.002822010 -0.000065858 0.001754317 16 1 -0.000091624 0.000001185 0.000037192 17 1 -0.000091740 -0.000001151 0.000037266 18 1 -0.000380042 -0.000006800 0.000251206 19 1 -0.000123788 0.000004979 -0.000103991 20 1 -0.000123649 -0.000004975 -0.000104126 21 1 -0.000379749 0.000006756 0.000251046 22 1 0.000034877 -0.000017057 0.000119857 23 1 0.000035047 0.000017018 0.000119779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163032 RMS 0.001060950 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003794687 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 5.67297 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407417 -0.000421 0.350132 2 6 0 0.894728 0.673193 -1.229925 3 6 0 0.894473 -0.672270 -1.230433 4 1 0 2.151917 -0.000783 1.417117 5 1 0 0.390282 1.451555 -1.757764 6 1 0 0.389716 -1.450043 -1.758846 7 1 0 3.476444 -0.000524 0.101271 8 8 0 1.793450 1.167012 -0.270559 9 8 0 1.793018 -1.167151 -0.271451 10 6 0 -0.680968 -0.731786 1.458527 11 6 0 -0.680535 0.730214 1.459273 12 6 0 -1.338963 1.420421 0.515452 13 6 0 -2.189750 0.772383 -0.537194 14 6 0 -2.190251 -0.771022 -0.537946 15 6 0 -1.339833 -1.420640 0.514024 16 1 0 -0.095696 -1.228263 2.229345 17 1 0 -0.095001 1.225561 2.230618 18 1 0 -1.305858 2.507705 0.472645 19 1 0 -3.233063 1.131594 -0.399881 20 1 0 -3.233790 -1.129689 -0.400931 21 1 0 -1.307393 -2.507899 0.470119 22 1 0 -1.882977 1.142820 -1.536197 23 1 0 -1.883763 -1.140682 -1.537325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288791 0.000000 3 C 2.288791 1.345463 0.000000 4 H 1.097150 3.006925 3.006923 0.000000 5 H 3.258879 1.067206 2.245645 3.910565 0.000000 6 H 3.258882 2.245646 1.067207 3.910556 2.901599 7 H 1.097611 2.981817 2.981820 1.867035 3.884449 8 O 1.457776 1.404258 2.261078 2.083385 2.064371 9 O 1.457777 2.261075 1.404256 2.083384 3.321810 10 C 3.361778 3.418268 3.117060 2.925973 4.032255 11 C 3.361468 3.117129 3.417913 2.925563 3.466455 12 C 4.010173 2.931565 3.523594 3.875444 2.856357 13 C 4.745368 3.162866 3.475635 4.823608 2.933877 14 C 4.745636 3.475872 3.163039 4.823895 3.617590 15 C 4.010707 3.524026 2.931777 3.876067 4.050164 16 H 3.362233 4.069769 3.641377 2.686668 4.828524 17 H 3.361749 3.641433 4.069361 2.685953 4.024148 18 H 4.482646 3.332681 4.225420 4.375014 2.994507 19 H 5.801638 4.235300 4.580426 5.794979 3.882635 20 H 5.801945 4.580642 4.235548 5.795307 4.651636 21 H 4.483488 4.225971 3.333111 4.375988 4.850036 22 H 4.824181 2.833725 3.332008 5.129353 2.304803 23 H 4.824616 3.332364 2.834112 5.129797 3.455369 6 7 8 9 10 6 H 0.000000 7 H 3.884460 0.000000 8 O 3.321813 2.081794 0.000000 9 O 2.064371 2.081794 2.334164 0.000000 10 C 3.466085 4.434068 3.566218 3.050077 0.000000 11 C 4.031779 4.433804 3.050199 3.565650 1.461999 12 C 4.049732 5.037735 3.239451 4.138122 2.440152 13 C 3.617355 5.754197 4.011572 4.437889 2.919220 14 C 2.933922 5.754450 4.438169 4.011779 2.503074 15 C 2.856246 5.038216 4.138717 3.239751 1.341905 16 H 4.023739 4.335461 3.944076 3.134478 1.087747 17 H 4.828005 4.335046 3.134576 3.943354 2.184190 18 H 4.849566 5.412905 3.457675 4.864286 3.443363 19 H 4.651469 6.822780 5.028301 5.528311 3.665932 20 H 3.882829 6.823083 5.528560 5.028615 3.183208 21 H 2.994582 5.413693 4.865059 3.458335 2.126955 22 H 3.455090 5.719435 3.888257 4.522001 3.731936 23 H 2.305100 5.719858 4.522394 3.888683 3.254080 11 12 13 14 15 11 C 0.000000 12 C 1.341906 0.000000 13 C 2.503076 1.500618 0.000000 14 C 2.919218 2.576191 1.543405 0.000000 15 C 2.440152 2.841062 2.576192 1.500618 0.000000 16 H 2.184189 3.390969 4.005170 3.500590 2.127725 17 H 1.087747 2.127723 3.500590 4.005167 3.390971 18 H 2.126955 1.088630 2.193714 3.543091 3.928710 19 H 3.183231 2.123410 1.111931 2.174044 3.306576 20 H 3.665885 3.306538 2.174044 1.111931 2.123410 21 H 3.443363 3.928709 3.543090 2.193713 1.088629 22 H 3.254067 2.140626 1.108757 2.180301 3.327122 23 H 3.731971 3.327154 2.180300 1.108757 2.140623 16 17 18 19 20 16 H 0.000000 17 H 2.453824 0.000000 18 H 4.302086 2.490088 0.000000 19 H 4.724916 4.095826 2.523708 0.000000 20 H 4.095816 4.724855 4.208408 2.261284 0.000000 21 H 2.490092 4.302090 5.015605 4.208446 2.523727 22 H 4.795385 4.170444 2.496282 1.764673 2.877121 23 H 4.170450 4.795432 4.205316 2.877087 1.764677 21 22 23 21 H 0.000000 22 H 4.205277 0.000000 23 H 2.496260 2.283503 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): 1.8104096 0.9392213 0.8878616 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 372.1325853662 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.511992993102E-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=3.90D-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=8.10D-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 0.000503057 -0.000000332 0.000345758 2 6 0.002831344 -0.000001507 -0.001895089 3 6 0.002831200 0.000001891 -0.001894996 4 1 -0.000137793 0.000000049 -0.000040036 5 1 0.000279796 -0.000001207 -0.000198676 6 1 0.000279781 0.000001261 -0.000198670 7 1 0.000058359 -0.000000120 0.000216731 8 8 0.002328054 -0.000013535 -0.001212826 9 8 0.002327494 0.000013404 -0.001212405 10 6 -0.001278638 -0.000010541 0.000588546 11 6 -0.001279421 0.000010843 0.000589018 12 6 -0.002455484 0.000043802 0.001494393 13 6 -0.001398915 0.000004490 0.000682189 14 6 -0.001397899 -0.000004632 0.000681451 15 6 -0.002453818 -0.000043825 0.001493303 16 1 -0.000096996 0.000001097 0.000042405 17 1 -0.000097099 -0.000001065 0.000042468 18 1 -0.000317489 -0.000007015 0.000206775 19 1 -0.000114706 0.000004218 -0.000073602 20 1 -0.000114582 -0.000004230 -0.000073715 21 1 -0.000317223 0.000006976 0.000206630 22 1 0.000010415 -0.000013713 0.000105209 23 1 0.000010560 0.000013690 0.000105140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831344 RMS 0.000958299 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003774374 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 5.93084 # 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 2.409880 -0.000422 0.351758 2 6 0 0.908289 0.673181 -1.238965 3 6 0 0.908034 -0.672257 -1.239473 4 1 0 2.143610 -0.000780 1.416184 5 1 0 0.406073 1.451494 -1.768967 6 1 0 0.405507 -1.449978 -1.770048 7 1 0 3.481289 -0.000531 0.113565 8 8 0 1.802024 1.167007 -0.275051 9 8 0 1.801590 -1.167147 -0.275942 10 6 0 -0.687367 -0.731795 1.461560 11 6 0 -0.686939 0.730225 1.462308 12 6 0 -1.350582 1.420585 0.522423 13 6 0 -2.196570 0.772361 -0.533828 14 6 0 -2.197065 -0.771000 -0.534584 15 6 0 -1.351444 -1.420804 0.520990 16 1 0 -0.101630 -1.228211 2.232071 17 1 0 -0.100942 1.225510 2.233348 18 1 0 -1.323340 2.508202 0.483863 19 1 0 -3.240482 1.132025 -0.403453 20 1 0 -3.241203 -1.130121 -0.404509 21 1 0 -1.324861 -2.508397 0.481327 22 1 0 -1.882717 1.142270 -1.530959 23 1 0 -1.883496 -1.140132 -1.532091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288868 0.000000 3 C 2.288868 1.345438 0.000000 4 H 1.097225 3.005006 3.005003 0.000000 5 H 3.258953 1.067189 2.245583 3.908110 0.000000 6 H 3.258955 2.245584 1.067190 3.908101 2.901472 7 H 1.097567 2.983882 2.983885 1.867137 3.887062 8 O 1.457830 1.404192 2.261021 2.083431 2.064315 9 O 1.457830 2.261019 1.404190 2.083429 3.321726 10 C 3.370387 3.436992 3.137583 2.924188 4.049526 11 C 3.370082 3.137656 3.436642 2.923782 3.486551 12 C 4.023613 2.960338 3.547620 3.876657 2.887432 13 C 4.754034 3.185468 3.496200 4.820525 2.959821 14 C 4.754297 3.496432 3.185633 4.820809 3.638614 15 C 4.024137 3.548043 2.960539 3.877273 4.072206 16 H 3.369084 4.084522 3.657885 2.685770 4.842198 17 H 3.368608 3.657947 4.084120 2.685062 4.040626 18 H 4.499731 3.363868 4.250204 4.379950 3.030305 19 H 5.812003 4.256868 4.600494 5.795065 3.906924 20 H 5.812306 4.600707 4.257108 5.795390 4.672162 21 H 4.500557 4.250742 3.364280 4.380912 4.872442 22 H 4.824600 2.845175 3.341521 5.118939 2.321816 23 H 4.825029 3.341870 2.845553 5.119378 3.466231 6 7 8 9 10 6 H 0.000000 7 H 3.887072 0.000000 8 O 3.321730 2.081849 0.000000 9 O 2.064315 2.081849 2.334154 0.000000 10 C 3.486180 4.441794 3.580270 3.066489 0.000000 11 C 4.049055 4.441535 3.066615 3.579707 1.462020 12 C 4.071781 5.053090 3.261778 4.155711 2.440199 13 C 3.638383 5.766676 4.026346 4.451233 2.919204 14 C 2.959859 5.766925 4.451510 4.026546 2.503061 15 C 2.887314 5.053561 4.156297 3.262065 1.341791 16 H 4.040214 4.339652 3.955582 3.148985 1.087752 17 H 4.841685 4.339244 3.149090 3.954867 2.184170 18 H 4.871983 5.432801 3.484632 4.883716 3.443536 19 H 4.671997 6.836095 5.044262 5.543008 3.670217 20 H 3.907108 6.836393 5.543257 5.044568 3.187939 21 H 3.030365 5.433573 4.884477 3.485270 2.126868 22 H 3.465960 5.725646 3.892973 4.525770 3.727754 23 H 2.322102 5.726062 4.526157 3.893391 3.249524 11 12 13 14 15 11 C 0.000000 12 C 1.341791 0.000000 13 C 2.503063 1.500519 0.000000 14 C 2.919201 2.576207 1.543361 0.000000 15 C 2.440199 2.841389 2.576208 1.500519 0.000000 16 H 2.184168 3.391002 4.005154 3.500610 2.127658 17 H 1.087751 2.127656 3.500610 4.005151 3.391003 18 H 2.126868 1.088642 2.193484 3.543134 3.929282 19 H 3.187961 2.124202 1.111805 2.174263 3.307566 20 H 3.670171 3.307529 2.174262 1.111805 2.124202 21 H 3.443536 3.929281 3.543133 2.193482 1.088641 22 H 3.249510 2.139394 1.108876 2.179949 3.325972 23 H 3.727789 3.326003 2.179948 1.108876 2.139392 16 17 18 19 20 16 H 0.000000 17 H 2.453721 0.000000 18 H 4.302277 2.490032 0.000000 19 H 4.729597 4.100997 2.521235 0.000000 20 H 4.100987 4.729538 4.207707 2.262146 0.000000 21 H 2.490035 4.302281 5.016600 4.207745 2.521253 22 H 4.790809 4.165533 2.497635 1.764908 2.877174 23 H 4.165540 4.790856 4.205733 2.877140 1.764911 21 22 23 21 H 0.000000 22 H 4.205695 0.000000 23 H 2.497614 2.282402 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): 1.8061455 0.9312040 0.8816641 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 371.6054895501 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000377 0.000000 0.000244 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.517782625762E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=7.85D-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 0.000471511 -0.000000292 0.000295725 2 6 0.002535529 -0.000001172 -0.001662079 3 6 0.002535400 0.000001491 -0.001662005 4 1 -0.000126319 0.000000047 -0.000045249 5 1 0.000251497 -0.000001355 -0.000175446 6 1 0.000251481 0.000001400 -0.000175438 7 1 0.000048505 -0.000000108 0.000199962 8 8 0.002186882 -0.000013220 -0.001141984 9 8 0.002186414 0.000013113 -0.001141654 10 6 -0.001255283 -0.000006603 0.000590924 11 6 -0.001255988 0.000006877 0.000591340 12 6 -0.002134862 0.000028876 0.001270622 13 6 -0.001302325 0.000003370 0.000635609 14 6 -0.001301433 -0.000003501 0.000634978 15 6 -0.002133348 -0.000028886 0.001269652 16 1 -0.000099746 0.000001027 0.000046057 17 1 -0.000099839 -0.000000998 0.000046113 18 1 -0.000264370 -0.000006168 0.000169124 19 1 -0.000106433 0.000003553 -0.000049241 20 1 -0.000106324 -0.000003575 -0.000049333 21 1 -0.000264131 0.000006133 0.000168994 22 1 -0.000008471 -0.000010876 0.000091695 23 1 -0.000008349 0.000010866 0.000091634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535529 RMS 0.000866132 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003860110 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.18872 # 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 2.412459 -0.000424 0.353282 2 6 0 0.921800 0.673173 -1.247792 3 6 0 0.921544 -0.672247 -1.248300 4 1 0 2.135158 -0.000778 1.414972 5 1 0 0.421844 1.451429 -1.779982 6 1 0 0.421276 -1.449910 -1.781063 7 1 0 3.486194 -0.000538 0.126055 8 8 0 1.810943 1.167003 -0.279735 9 8 0 1.810507 -1.167143 -0.280625 10 6 0 -0.694323 -0.731800 1.464906 11 6 0 -0.693898 0.730231 1.465657 12 6 0 -1.361818 1.420699 0.529024 13 6 0 -2.203618 0.772341 -0.530356 14 6 0 -2.204109 -0.770981 -0.531115 15 6 0 -1.362672 -1.420918 0.527585 16 1 0 -0.108350 -1.228153 2.235283 17 1 0 -0.107667 1.225454 2.236563 18 1 0 -1.339531 2.508563 0.494062 19 1 0 -3.248010 1.132412 -0.406008 20 1 0 -3.248724 -1.130509 -0.407069 21 1 0 -1.341036 -2.508758 0.491517 22 1 0 -1.883568 1.141778 -1.525807 23 1 0 -1.884338 -1.139641 -1.526944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288938 0.000000 3 C 2.288938 1.345419 0.000000 4 H 1.097306 3.002792 3.002789 0.000000 5 H 3.259024 1.067176 2.245525 3.905391 0.000000 6 H 3.259026 2.245525 1.067177 3.905383 2.901339 7 H 1.097515 2.986212 2.986214 1.867245 3.889914 8 O 1.457881 1.404129 2.260970 2.083473 2.064276 9 O 1.457881 2.260968 1.404127 2.083472 3.321652 10 C 3.379750 3.456087 3.158490 2.922816 4.067139 11 C 3.379451 3.158566 3.455742 2.922414 3.507019 12 C 4.036786 2.988442 3.571140 3.877415 2.917860 13 C 4.762998 3.208238 3.516947 4.817364 2.985930 14 C 4.763257 3.517174 3.208397 4.817646 3.659837 15 C 4.037301 3.571553 2.988631 3.878024 4.093866 16 H 3.376940 4.099763 3.674923 2.685645 4.856296 17 H 3.376471 3.674990 4.099367 2.684944 4.057596 18 H 4.515779 3.393572 4.273854 4.383872 3.064515 19 H 5.822434 4.278646 4.620760 5.794703 3.931591 20 H 5.822733 4.620969 4.278879 5.795025 4.693012 21 H 4.516589 4.274378 3.393966 4.384822 4.893928 22 H 4.826121 2.857791 3.352066 5.109185 2.339960 23 H 4.826545 3.352407 2.858159 5.109621 3.477952 6 7 8 9 10 6 H 0.000000 7 H 3.889923 0.000000 8 O 3.321655 2.081895 0.000000 9 O 2.064276 2.081894 2.334146 0.000000 10 C 3.506645 4.450168 3.595217 3.083922 0.000000 11 C 4.066672 4.449913 3.084055 3.594659 1.462031 12 C 4.093449 5.068089 3.284032 4.173261 2.440221 13 C 3.659610 5.779462 4.041692 4.465106 2.919158 14 C 2.985962 5.779707 4.465380 4.041885 2.503016 15 C 2.917734 5.068551 4.173839 3.284307 1.341694 16 H 4.057181 4.344724 3.968094 3.164732 1.087755 17 H 4.855788 4.344323 3.164845 3.967386 2.184139 18 H 4.893480 5.451480 3.510560 4.902417 3.443658 19 H 4.692848 6.849538 5.060646 5.558081 3.673815 20 H 3.931765 6.849830 5.558327 5.060943 3.191900 21 H 3.064560 5.452237 4.903165 3.511177 2.126806 22 H 3.477688 5.733051 3.899069 4.530760 3.724105 23 H 2.340236 5.733462 4.531141 3.899481 3.245556 11 12 13 14 15 11 C 0.000000 12 C 1.341695 0.000000 13 C 2.503017 1.500427 0.000000 14 C 2.919156 2.576201 1.543322 0.000000 15 C 2.440221 2.841618 2.576202 1.500427 0.000000 16 H 2.184137 3.391005 4.005107 3.500596 2.127607 17 H 1.087755 2.127606 3.500595 4.005105 3.391007 18 H 2.126806 1.088654 2.193296 3.543147 3.929692 19 H 3.191921 2.124879 1.111695 2.174462 3.308411 20 H 3.673770 3.308375 2.174461 1.111696 2.124878 21 H 3.443658 3.929691 3.543146 2.193294 1.088653 22 H 3.245542 2.138305 1.108981 2.179634 3.324930 23 H 3.724141 3.324962 2.179633 1.108981 2.138304 16 17 18 19 20 16 H 0.000000 17 H 2.453607 0.000000 18 H 4.302406 2.490014 0.000000 19 H 4.733513 4.105312 2.519168 0.000000 20 H 4.105302 4.733455 4.207125 2.262921 0.000000 21 H 2.490017 4.302409 5.017322 4.207162 2.519186 22 H 4.786833 4.161280 2.498789 1.765146 2.877240 23 H 4.161288 4.786880 4.206028 2.877207 1.765148 21 22 23 21 H 0.000000 22 H 4.205990 0.000000 23 H 2.498768 2.281419 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): 1.8020063 0.9231517 0.8753882 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 371.0758401522 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.522987569164E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=8.31D-08 Max=7.61D-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 0.000446062 -0.000000256 0.000245522 2 6 0.002271593 -0.000000959 -0.001460522 3 6 0.002271477 0.000001226 -0.001460463 4 1 -0.000113187 0.000000044 -0.000049231 5 1 0.000225639 -0.000001434 -0.000154712 6 1 0.000225623 0.000001472 -0.000154704 7 1 0.000039874 -0.000000095 0.000181702 8 8 0.002038853 -0.000013373 -0.001062912 9 8 0.002038464 0.000013281 -0.001062654 10 6 -0.001217248 -0.000003655 0.000584974 11 6 -0.001217891 0.000003900 0.000585348 12 6 -0.001858262 0.000018959 0.001081225 13 6 -0.001206482 0.000002383 0.000588184 14 6 -0.001205703 -0.000002502 0.000587649 15 6 -0.001856891 -0.000018959 0.001080363 16 1 -0.000100178 0.000000962 0.000048192 17 1 -0.000100262 -0.000000936 0.000048241 18 1 -0.000220012 -0.000004884 0.000137864 19 1 -0.000098632 0.000002986 -0.000030394 20 1 -0.000098537 -0.000003015 -0.000030467 21 1 -0.000219795 0.000004855 0.000137745 22 1 -0.000022303 -0.000008520 0.000079553 23 1 -0.000022202 0.000008519 0.000079498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271593 RMS 0.000782965 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004063000 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 6.44660 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415182 -0.000425 0.354664 2 6 0 0.935255 0.673166 -1.256422 3 6 0 0.934998 -0.672239 -1.256929 4 1 0 2.126747 -0.000776 1.413470 5 1 0 0.437560 1.451361 -1.790796 6 1 0 0.436991 -1.449840 -1.791877 7 1 0 3.491150 -0.000545 0.138547 8 8 0 1.820145 1.166998 -0.284563 9 8 0 1.819707 -1.167139 -0.285451 10 6 0 -0.701786 -0.731801 1.468546 11 6 0 -0.701364 0.730233 1.469299 12 6 0 -1.372694 1.420777 0.535280 13 6 0 -2.210861 0.772323 -0.526800 14 6 0 -2.211347 -0.770964 -0.527562 15 6 0 -1.373539 -1.420996 0.533836 16 1 0 -0.115784 -1.228090 2.238946 17 1 0 -0.115108 1.225393 2.240230 18 1 0 -1.354523 2.508821 0.503312 19 1 0 -3.255633 1.132756 -0.407651 20 1 0 -3.256341 -1.130855 -0.408718 21 1 0 -1.356014 -2.509016 0.500758 22 1 0 -1.885417 1.141342 -1.520760 23 1 0 -1.886181 -1.139204 -1.521902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288997 0.000000 3 C 2.288997 1.345405 0.000000 4 H 1.097391 3.000362 3.000360 0.000000 5 H 3.259090 1.067166 2.245470 3.902483 0.000000 6 H 3.259091 2.245470 1.067166 3.902475 2.901202 7 H 1.097458 2.988716 2.988718 1.867358 3.892917 8 O 1.457929 1.404069 2.260923 2.083511 2.064253 9 O 1.457929 2.260921 1.404068 2.083509 3.321586 10 C 3.389857 3.475526 3.179752 2.921990 4.085048 11 C 3.389563 3.179832 3.475187 2.921592 3.527803 12 C 4.049746 3.015915 3.594185 3.877901 2.947641 13 C 4.772252 3.231134 3.537835 4.814268 3.012128 14 C 4.772507 3.538058 3.231286 4.814546 3.681196 15 C 4.050251 3.594589 3.016093 3.878503 4.115147 16 H 3.385775 4.115465 3.692459 2.686383 4.870777 17 H 3.385315 3.692531 4.115075 2.685690 4.075006 18 H 4.530904 3.421896 4.296451 4.386992 3.097211 19 H 5.832956 4.300602 4.641192 5.794082 3.956549 20 H 5.833250 4.641398 4.300827 5.794401 4.714116 21 H 4.531699 4.296962 3.422273 4.387931 4.914542 22 H 4.828664 2.871455 3.363543 5.100157 2.359080 23 H 4.829083 3.363877 2.871814 5.100590 3.490431 6 7 8 9 10 6 H 0.000000 7 H 3.892926 0.000000 8 O 3.321589 2.081931 0.000000 9 O 2.064253 2.081931 2.334138 0.000000 10 C 3.527428 4.459186 3.610950 3.102250 0.000000 11 C 4.084585 4.458936 3.102387 3.610398 1.462033 12 C 4.114737 5.082768 3.306171 4.190744 2.440225 13 C 3.680972 5.792490 4.057519 4.479425 2.919093 14 C 3.012153 5.792730 4.479696 4.057706 2.502950 15 C 2.947506 5.083221 4.191314 3.306433 1.341614 16 H 4.074588 4.350692 3.981503 3.181576 1.087758 17 H 4.870274 4.350298 3.181696 3.980802 2.184100 18 H 4.914103 5.469051 3.535499 4.920423 3.443744 19 H 4.713954 6.863074 5.077386 5.573467 3.676795 20 H 3.956714 6.863362 5.573711 5.077675 3.195171 21 H 3.097240 5.469792 4.921158 3.536095 2.126764 22 H 3.490173 5.741487 3.906409 4.536851 3.720967 23 H 2.359346 5.741892 4.537227 3.906815 3.242152 11 12 13 14 15 11 C 0.000000 12 C 1.341614 0.000000 13 C 2.502951 1.500343 0.000000 14 C 2.919091 2.576180 1.543288 0.000000 15 C 2.440225 2.841774 2.576181 1.500343 0.000000 16 H 2.184099 3.390988 4.005041 3.500559 2.127572 17 H 1.087757 2.127570 3.500558 4.005039 3.390989 18 H 2.126764 1.088665 2.193141 3.543140 3.929982 19 H 3.195193 2.125449 1.111601 2.174641 3.309128 20 H 3.676752 3.309092 2.174641 1.111601 2.125449 21 H 3.443744 3.929981 3.543139 2.193140 1.088664 22 H 3.242136 2.137351 1.109074 2.179355 3.323998 23 H 3.721003 3.324029 2.179354 1.109074 2.137350 16 17 18 19 20 16 H 0.000000 17 H 2.453483 0.000000 18 H 4.302488 2.490025 0.000000 19 H 4.736741 4.108863 2.517465 0.000000 20 H 4.108853 4.736684 4.206656 2.263611 0.000000 21 H 2.490028 4.302490 5.017838 4.206693 2.517483 22 H 4.783429 4.157657 2.499743 1.765384 2.877317 23 H 4.157665 4.783477 4.206214 2.877283 1.765386 21 22 23 21 H 0.000000 22 H 4.206176 0.000000 23 H 2.499723 2.280546 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): 1.7979850 0.9150862 0.8690518 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 370.5445859569 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.527670677637E-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=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-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=7.39D-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 0.000425500 -0.000000223 0.000196509 2 6 0.002035801 -0.000000808 -0.001285743 3 6 0.002035701 0.000001031 -0.001285698 4 1 -0.000099065 0.000000041 -0.000051815 5 1 0.000202203 -0.000001456 -0.000136345 6 1 0.000202189 0.000001490 -0.000136338 7 1 0.000032637 -0.000000083 0.000162574 8 8 0.001886851 -0.000013678 -0.000978870 9 8 0.001886528 0.000013597 -0.000978672 10 6 -0.001166818 -0.000001575 0.000570853 11 6 -0.001167405 0.000001791 0.000571189 12 6 -0.001621287 0.000012493 0.000922601 13 6 -0.001111904 0.000001590 0.000540466 14 6 -0.001111229 -0.000001697 0.000540017 15 6 -0.001620042 -0.000012485 0.000921830 16 1 -0.000098631 0.000000901 0.000048924 17 1 -0.000098707 -0.000000877 0.000048968 18 1 -0.000183523 -0.000003583 0.000112401 19 1 -0.000091097 0.000002491 -0.000016405 20 1 -0.000091014 -0.000002523 -0.000016460 21 1 -0.000183328 0.000003559 0.000112293 22 1 -0.000031720 -0.000006614 0.000068885 23 1 -0.000031639 0.000006617 0.000068837 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035801 RMS 0.000707518 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004351747 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 6.70449 # 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 2.418079 -0.000427 0.355865 2 6 0 0.948653 0.673162 -1.264870 3 6 0 0.948395 -0.672233 -1.265377 4 1 0 2.118558 -0.000773 1.411679 5 1 0 0.453204 1.451292 -1.801406 6 1 0 0.452633 -1.449769 -1.802487 7 1 0 3.496155 -0.000552 0.150849 8 8 0 1.829569 1.166992 -0.289485 9 8 0 1.829130 -1.167133 -0.290373 10 6 0 -0.709699 -0.731799 1.472454 11 6 0 -0.709282 0.730232 1.473209 12 6 0 -1.383249 1.420830 0.541229 13 6 0 -2.218262 0.772308 -0.523184 14 6 0 -2.218744 -0.770950 -0.523949 15 6 0 -1.384086 -1.421048 0.539780 16 1 0 -0.123854 -1.228022 2.243017 17 1 0 -0.123184 1.225327 2.244304 18 1 0 -1.368453 2.509005 0.511716 19 1 0 -3.263339 1.133060 -0.408513 20 1 0 -3.264041 -1.131162 -0.409583 21 1 0 -1.369929 -2.509200 0.509154 22 1 0 -1.888131 1.140956 -1.515828 23 1 0 -1.888889 -1.138818 -1.516973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289043 0.000000 3 C 2.289044 1.345395 0.000000 4 H 1.097478 2.997797 2.997794 0.000000 5 H 3.259148 1.067159 2.245418 3.899464 0.000000 6 H 3.259149 2.245418 1.067159 3.899456 2.901061 7 H 1.097396 2.991307 2.991309 1.867476 3.895985 8 O 1.457974 1.404015 2.260880 2.083543 2.064246 9 O 1.457974 2.260878 1.404013 2.083541 3.321528 10 C 3.400687 3.495280 3.201334 2.921837 4.103217 11 C 3.400398 3.201418 3.494946 2.921443 3.548860 12 C 4.062564 3.042822 3.616808 3.878311 2.976815 13 C 4.781789 3.254116 3.558829 4.811378 3.038355 14 C 4.782040 3.559048 3.254263 4.811654 3.702642 15 C 4.063060 3.617202 3.042989 3.878906 4.136077 16 H 3.395550 4.131591 3.710451 2.688062 4.885599 17 H 3.395099 3.710529 4.131208 2.687377 4.092806 18 H 4.545258 3.448994 4.318115 4.389552 3.128534 19 H 5.843593 4.322699 4.661760 5.793401 3.981723 20 H 5.843883 4.661962 4.322918 5.793716 4.735415 21 H 4.546037 4.318613 3.449353 4.390479 4.934370 22 H 4.832125 2.886027 3.375834 5.091895 2.379015 23 H 4.832539 3.376162 2.886378 5.092325 3.503566 6 7 8 9 10 6 H 0.000000 7 H 3.895994 0.000000 8 O 3.321530 2.081961 0.000000 9 O 2.064247 2.081960 2.334125 0.000000 10 C 3.548483 4.468844 3.627356 3.121334 0.000000 11 C 4.102759 4.468599 3.121476 3.626809 1.462031 12 C 4.135675 5.097186 3.328171 4.208146 2.440217 13 C 3.702421 5.805703 4.073736 4.494108 2.919018 14 C 3.038373 5.805939 4.494377 4.073917 2.502873 15 C 2.976672 5.097630 4.208707 3.328421 1.341545 16 H 4.092384 4.357558 3.995688 3.199362 1.087759 17 H 4.885102 4.357172 3.199490 3.994994 2.184055 18 H 4.933942 5.485664 3.559532 4.937800 3.443803 19 H 4.735253 6.876679 5.094412 5.589104 3.679240 20 H 3.981879 6.876962 5.589347 5.094693 3.197846 21 H 3.128548 5.486390 4.938522 3.560108 2.126736 22 H 3.503314 5.750772 3.914828 4.543901 3.718297 23 H 2.379272 5.751171 4.544272 3.915228 3.239263 11 12 13 14 15 11 C 0.000000 12 C 1.341546 0.000000 13 C 2.502874 1.500267 0.000000 14 C 2.919017 2.576150 1.543258 0.000000 15 C 2.440217 2.841879 2.576151 1.500267 0.000000 16 H 2.184053 3.390955 4.004964 3.500511 2.127548 17 H 1.087759 2.127546 3.500510 4.004962 3.390956 18 H 2.126736 1.088676 2.193013 3.543119 3.930184 19 H 3.197867 2.125925 1.111521 2.174801 3.309731 20 H 3.679197 3.309695 2.174801 1.111521 2.125924 21 H 3.443803 3.930183 3.543118 2.193012 1.088675 22 H 3.239246 2.136519 1.109157 2.179108 3.323169 23 H 3.718334 3.323201 2.179107 1.109157 2.136519 16 17 18 19 20 16 H 0.000000 17 H 2.453350 0.000000 18 H 4.302534 2.490057 0.000000 19 H 4.739376 4.111755 2.516075 0.000000 20 H 4.111745 4.739319 4.206288 2.264223 0.000000 21 H 2.490060 4.302536 5.018206 4.206326 2.516094 22 H 4.780548 4.154606 2.500511 1.765618 2.877400 23 H 4.154615 4.780597 4.206310 2.877365 1.765620 21 22 23 21 H 0.000000 22 H 4.206272 0.000000 23 H 2.500491 2.279775 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): 1.7940754 0.9070260 0.8626710 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 370.0125568272 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.531885324966E-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=4.07D-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=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-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 0.000408512 -0.000000192 0.000149976 2 6 0.001824694 -0.000000693 -0.001133682 3 6 0.001824605 0.000000882 -0.001133646 4 1 -0.000084607 0.000000038 -0.000052957 5 1 0.000181085 -0.000001445 -0.000120157 6 1 0.000181073 0.000001473 -0.000120153 7 1 0.000026849 -0.000000073 0.000143221 8 8 0.001733736 -0.000013883 -0.000892760 9 8 0.001733471 0.000013809 -0.000892612 10 6 -0.001106525 -0.000000227 0.000549374 11 6 -0.001107062 0.000000416 0.000549683 12 6 -0.001419107 0.000008323 0.000790738 13 6 -0.001019278 0.000001019 0.000493127 14 6 -0.001018705 -0.000001115 0.000492755 15 6 -0.001417976 -0.000008308 0.000790049 16 1 -0.000095460 0.000000840 0.000048433 17 1 -0.000095533 -0.000000820 0.000048474 18 1 -0.000153872 -0.000002482 0.000092007 19 1 -0.000083730 0.000002062 -0.000006523 20 1 -0.000083661 -0.000002093 -0.000006562 21 1 -0.000153696 0.000002464 0.000091907 22 1 -0.000037438 -0.000005110 0.000059675 23 1 -0.000037374 0.000005117 0.000059632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824694 RMS 0.000638737 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004673380 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 6.96238 # 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 2.421180 -0.000428 0.356854 2 6 0 0.961999 0.673159 -1.273157 3 6 0 0.961740 -0.672229 -1.273663 4 1 0 2.110762 -0.000771 1.409606 5 1 0 0.468771 1.451223 -1.811825 6 1 0 0.468200 -1.449697 -1.812905 7 1 0 3.501215 -0.000559 0.162788 8 8 0 1.839157 1.166983 -0.294459 9 8 0 1.838717 -1.167124 -0.295347 10 6 0 -0.718005 -0.731795 1.476597 11 6 0 -0.717591 0.730229 1.477354 12 6 0 -1.393534 1.420863 0.546915 13 6 0 -2.225785 0.772294 -0.519532 14 6 0 -2.226263 -0.770937 -0.520299 15 6 0 -1.394363 -1.421082 0.545462 16 1 0 -0.132475 -1.227951 2.247444 17 1 0 -0.131811 1.225258 2.248735 18 1 0 -1.381483 2.509135 0.519398 19 1 0 -3.271111 1.133329 -0.408735 20 1 0 -3.271807 -1.131434 -0.409808 21 1 0 -1.382944 -2.509331 0.516827 22 1 0 -1.891561 1.140616 -1.511008 23 1 0 -1.892314 -1.138477 -1.512158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289076 0.000000 3 C 2.289076 1.345388 0.000000 4 H 1.097564 2.995172 2.995170 0.000000 5 H 3.259196 1.067154 2.245369 3.896413 0.000000 6 H 3.259197 2.245369 1.067155 3.896405 2.900920 7 H 1.097332 2.993903 2.993904 1.867597 3.899035 8 O 1.458015 1.403965 2.260840 2.083568 2.064254 9 O 1.458016 2.260839 1.403963 2.083567 3.321475 10 C 3.412214 3.515317 3.223201 2.922465 4.121616 11 C 3.411930 3.223289 3.514988 2.922077 3.570152 12 C 4.075321 3.069244 3.639074 3.878836 3.005455 13 C 4.791601 3.277155 3.579900 4.808830 3.064572 14 C 4.791849 3.580115 3.277296 4.809103 3.724143 15 C 4.075807 3.639459 3.069401 3.879424 4.156706 16 H 3.406215 4.148099 3.728851 2.690735 4.900727 17 H 3.405772 3.728935 4.147722 2.690059 4.110949 18 H 4.559011 3.475049 4.338991 4.391796 3.158674 19 H 5.854375 4.344905 4.682432 5.792849 4.007048 20 H 5.854661 4.682631 4.345117 5.793161 4.756857 21 H 4.559775 4.339475 3.475391 4.392711 4.953530 22 H 4.836386 2.901360 3.388815 5.084421 2.399612 23 H 4.836796 3.389137 2.901705 5.084849 3.517253 6 7 8 9 10 6 H 0.000000 7 H 3.899044 0.000000 8 O 3.321477 2.081986 0.000000 9 O 2.064254 2.081985 2.334107 0.000000 10 C 3.569774 4.479131 3.644321 3.141038 0.000000 11 C 4.121163 4.478891 3.141184 3.643779 1.462024 12 C 4.156311 5.111415 3.350024 4.225462 2.440202 13 C 3.723925 5.819054 4.090256 4.509077 2.918941 14 C 3.064584 5.819287 4.509343 4.090431 2.502792 15 C 3.005304 5.111850 4.226015 3.350262 1.341488 16 H 4.110525 4.365317 4.010525 3.217931 1.087760 17 H 4.900236 4.364938 3.218066 4.009841 2.184004 18 H 4.953112 5.501498 3.582773 4.954632 3.443844 19 H 4.756697 6.890336 5.111656 5.604933 3.681238 20 H 4.007196 6.890615 5.605174 5.111930 3.200022 21 H 3.158672 5.502208 4.955341 3.583328 2.126720 22 H 3.517006 5.760721 3.924149 4.551754 3.716038 23 H 2.399861 5.761116 4.552122 3.924543 3.236826 11 12 13 14 15 11 C 0.000000 12 C 1.341488 0.000000 13 C 2.502793 1.500198 0.000000 14 C 2.918939 2.576116 1.543231 0.000000 15 C 2.440202 2.841946 2.576116 1.500198 0.000000 16 H 2.184003 3.390912 4.004882 3.500459 2.127534 17 H 1.087759 2.127533 3.500458 4.004881 3.390913 18 H 2.126720 1.088687 2.192906 3.543091 3.930325 19 H 3.200044 2.126320 1.111453 2.174944 3.310240 20 H 3.681194 3.310204 2.174944 1.111453 2.126319 21 H 3.443844 3.930324 3.543090 2.192906 1.088686 22 H 3.236809 2.135795 1.109230 2.178890 3.322434 23 H 3.716075 3.322467 2.178889 1.109230 2.135794 16 17 18 19 20 16 H 0.000000 17 H 2.453209 0.000000 18 H 4.302555 2.490106 0.000000 19 H 4.741515 4.114098 2.514948 0.000000 20 H 4.114086 4.741458 4.206007 2.264764 0.000000 21 H 2.490109 4.302557 5.018468 4.206045 2.514967 22 H 4.778122 4.152054 2.501115 1.765848 2.877487 23 H 4.152065 4.778172 4.206334 2.877452 1.765849 21 22 23 21 H 0.000000 22 H 4.206295 0.000000 23 H 2.501095 2.279093 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): 1.7902724 0.8989860 0.8562588 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 369.4804267808 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.535676958281E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 0.000393750 -0.000000166 0.000107103 2 6 0.001635190 -0.000000586 -0.001000827 3 6 0.001635117 0.000000743 -0.001000805 4 1 -0.000070400 0.000000034 -0.000052728 5 1 0.000162114 -0.000001412 -0.000105913 6 1 0.000162103 0.000001436 -0.000105910 7 1 0.000022430 -0.000000062 0.000124236 8 8 0.001582171 -0.000013841 -0.000807117 9 8 0.001581955 0.000013772 -0.000807006 10 6 -0.001038976 0.000000565 0.000521825 11 6 -0.001039471 -0.000000400 0.000522110 12 6 -0.001246728 0.000005650 0.000681499 13 6 -0.000929390 0.000000645 0.000446869 14 6 -0.000928907 -0.000000728 0.000446567 15 6 -0.001245705 -0.000005632 0.000680882 16 1 -0.000091032 0.000000780 0.000046941 17 1 -0.000091098 -0.000000762 0.000046979 18 1 -0.000129970 -0.000001655 0.000075876 19 1 -0.000076530 0.000001692 0.000000039 20 1 -0.000076472 -0.000001721 0.000000014 21 1 -0.000129811 0.000001641 0.000075786 22 1 -0.000040195 -0.000003952 0.000051810 23 1 -0.000040148 0.000003958 0.000051771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635190 RMS 0.000575795 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004977964 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.22029 # 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 2.424512 -0.000430 0.357607 2 6 0 0.975301 0.673158 -1.281302 3 6 0 0.975042 -0.672226 -1.281808 4 1 0 2.103505 -0.000769 1.407267 5 1 0 0.484271 1.451153 -1.822069 6 1 0 0.483699 -1.449625 -1.823149 7 1 0 3.506345 -0.000565 0.174214 8 8 0 1.848859 1.166971 -0.299448 9 8 0 1.848417 -1.167113 -0.300335 10 6 0 -0.726647 -0.731789 1.480942 11 6 0 -0.726237 0.730225 1.481702 12 6 0 -1.403603 1.420884 0.552388 13 6 0 -2.233401 0.772282 -0.515862 14 6 0 -2.233875 -0.770925 -0.516631 15 6 0 -1.404423 -1.421103 0.550929 16 1 0 -0.141565 -1.227877 2.252174 17 1 0 -0.140907 1.225185 2.253469 18 1 0 -1.393782 2.509229 0.526488 19 1 0 -3.278932 1.133568 -0.408458 20 1 0 -3.279623 -1.131675 -0.409534 21 1 0 -1.395227 -2.509426 0.523907 22 1 0 -1.895562 1.140315 -1.506294 23 1 0 -1.896311 -1.138175 -1.507447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289094 0.000000 3 C 2.289095 1.345384 0.000000 4 H 1.097649 2.992561 2.992559 0.000000 5 H 3.259235 1.067153 2.245323 3.893405 0.000000 6 H 3.259236 2.245323 1.067153 3.893397 2.900778 7 H 1.097267 2.996433 2.996435 1.867720 3.901994 8 O 1.458054 1.403920 2.260803 2.083588 2.064275 9 O 1.458054 2.260802 1.403918 2.083586 3.321428 10 C 3.424408 3.535604 3.245316 2.923966 4.140222 11 C 3.424130 3.245409 3.535280 2.923583 3.591652 12 C 4.088097 3.095270 3.661057 3.879655 3.033650 13 C 4.801685 3.300226 3.601025 4.806744 3.090757 14 C 4.801929 3.601237 3.300362 4.807015 3.745680 15 C 4.088574 3.661432 3.095416 3.880236 4.177097 16 H 3.417713 4.164946 3.747611 2.694439 4.916129 17 H 3.417280 3.747700 4.164576 2.693772 4.129397 18 H 4.572338 3.500259 4.359234 4.393959 3.187840 19 H 5.865329 4.367188 4.703183 5.792600 4.032475 20 H 5.865610 4.703379 4.367394 5.792908 4.778405 21 H 4.573087 4.359704 3.500583 4.394862 4.972152 22 H 4.841329 2.917312 3.402362 5.077740 2.420731 23 H 4.841736 3.402679 2.917652 5.078168 3.531399 6 7 8 9 10 6 H 0.000000 7 H 3.902002 0.000000 8 O 3.321430 2.082008 0.000000 9 O 2.064275 2.082007 2.334084 0.000000 10 C 3.591272 4.490038 3.661736 3.161235 0.000000 11 C 4.139774 4.489803 3.161386 3.661201 1.462015 12 C 4.176710 5.125536 3.371736 4.242700 2.440182 13 C 3.745464 5.832510 4.107001 4.524262 2.918864 14 C 3.090765 5.832739 4.524525 4.107172 2.502712 15 C 3.033490 5.125962 4.243243 3.371963 1.341439 16 H 4.128968 4.373952 4.025898 3.237132 1.087760 17 H 4.915643 4.373581 3.237274 4.025222 2.183950 18 H 4.971745 5.516739 3.605350 4.971014 3.443872 19 H 4.778245 6.904039 5.129058 5.620901 3.682873 20 H 4.032615 6.904312 5.621140 5.129325 3.201796 21 H 3.187822 5.517433 4.971710 3.605885 2.126712 22 H 3.531156 5.771162 3.934193 4.560256 3.714124 23 H 2.420974 5.771554 4.560621 3.934584 3.234770 11 12 13 14 15 11 C 0.000000 12 C 1.341439 0.000000 13 C 2.502713 1.500136 0.000000 14 C 2.918863 2.576079 1.543208 0.000000 15 C 2.440182 2.841988 2.576080 1.500136 0.000000 16 H 2.183949 3.390862 4.004802 3.500407 2.127529 17 H 1.087760 2.127528 3.500406 4.004800 3.390863 18 H 2.126712 1.088697 2.192815 3.543059 3.930423 19 H 3.201818 2.126649 1.111395 2.175072 3.310672 20 H 3.682828 3.310635 2.175072 1.111395 2.126648 21 H 3.443872 3.930422 3.543058 2.192814 1.088697 22 H 3.234751 2.135162 1.109297 2.178698 3.321783 23 H 3.714163 3.321818 2.178697 1.109296 2.135162 16 17 18 19 20 16 H 0.000000 17 H 2.453062 0.000000 18 H 4.302557 2.490166 0.000000 19 H 4.743254 4.115999 2.514033 0.000000 20 H 4.115987 4.743196 4.205796 2.265243 0.000000 21 H 2.490169 4.302559 5.018656 4.205835 2.514052 22 H 4.776078 4.149920 2.501582 1.766070 2.877576 23 H 4.149932 4.776129 4.206304 2.877540 1.766071 21 22 23 21 H 0.000000 22 H 4.206264 0.000000 23 H 2.501562 2.278491 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): 1.7865712 0.8909776 0.8498261 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 368.9487195269 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000429 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.539084706639E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=6.99D-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 0.000379961 -0.000000142 0.000068812 2 6 0.001464583 -0.000000482 -0.000884220 3 6 0.001464522 0.000000615 -0.000884205 4 1 -0.000056940 0.000000031 -0.000051294 5 1 0.000145084 -0.000001365 -0.000093370 6 1 0.000145076 0.000001386 -0.000093368 7 1 0.000019211 -0.000000053 0.000106145 8 8 0.001434525 -0.000013486 -0.000723993 9 8 0.001434350 0.000013422 -0.000723913 10 6 -0.000966695 0.000000959 0.000489739 11 6 -0.000967153 -0.000000817 0.000490002 12 6 -0.001099285 0.000003929 0.000590861 13 6 -0.000843032 0.000000430 0.000402354 14 6 -0.000842634 -0.000000503 0.000402116 15 6 -0.001098359 -0.000003908 0.000590305 16 1 -0.000085692 0.000000719 0.000044686 17 1 -0.000085754 -0.000000703 0.000044721 18 1 -0.000110751 -0.000001087 0.000063210 19 1 -0.000069539 0.000001378 0.000004041 20 1 -0.000069492 -0.000001403 0.000004030 21 1 -0.000110606 0.000001076 0.000063127 22 1 -0.000040705 -0.000003074 0.000045125 23 1 -0.000040674 0.000003080 0.000045091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464583 RMS 0.000518055 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005231297 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 7.47820 # 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 2.428096 -0.000431 0.358105 2 6 0 0.988569 0.673158 -1.289324 3 6 0 0.988310 -0.672225 -1.289830 4 1 0 2.096909 -0.000766 1.404683 5 1 0 0.499717 1.451084 -1.832160 6 1 0 0.499143 -1.449553 -1.833240 7 1 0 3.511560 -0.000571 0.185009 8 8 0 1.858630 1.166956 -0.304421 9 8 0 1.858187 -1.167099 -0.305307 10 6 0 -0.735572 -0.731783 1.485457 11 6 0 -0.735167 0.730221 1.486219 12 6 0 -1.413511 1.420897 0.557692 13 6 0 -2.241082 0.772272 -0.512191 14 6 0 -2.241552 -0.770915 -0.512963 15 6 0 -1.414322 -1.421115 0.556228 16 1 0 -0.151046 -1.227800 2.257155 17 1 0 -0.150395 1.225110 2.258454 18 1 0 -1.405513 2.509298 0.533111 19 1 0 -3.286789 1.133780 -0.407815 20 1 0 -3.287475 -1.131890 -0.408891 21 1 0 -1.406942 -2.509494 0.530521 22 1 0 -1.899998 1.140047 -1.501674 23 1 0 -1.900745 -1.137907 -1.502831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289100 0.000000 3 C 2.289100 1.345382 0.000000 4 H 1.097730 2.990027 2.990024 0.000000 5 H 3.259264 1.067154 2.245280 3.890507 0.000000 6 H 3.259265 2.245280 1.067154 3.890499 2.900637 7 H 1.097204 2.998841 2.998843 1.867845 3.904801 8 O 1.458090 1.403879 2.260769 2.083600 2.064306 9 O 1.458090 2.260767 1.403877 2.083599 3.321385 10 C 3.437237 3.556111 3.267649 2.926407 4.159017 11 C 3.436965 3.267745 3.555794 2.926028 3.613339 12 C 4.100969 3.120988 3.682830 3.880923 3.061494 13 C 4.812038 3.323312 3.622190 4.805222 3.116902 14 C 4.812279 3.622398 3.323443 4.805490 3.767242 15 C 4.101436 3.683196 3.121123 3.881496 4.197317 16 H 3.429985 4.182089 3.766682 2.699188 4.931775 17 H 3.429562 3.766778 4.181727 2.698531 4.148112 18 H 4.585403 3.524813 4.378993 4.396250 3.216243 19 H 5.876477 4.389524 4.723989 5.792801 4.057963 20 H 5.876754 4.724184 4.389724 5.793106 4.800028 21 H 4.586136 4.379450 3.525120 4.397140 4.990369 22 H 4.846841 2.933752 3.416362 5.071847 2.442252 23 H 4.847247 3.416677 2.934087 5.072274 3.545920 6 7 8 9 10 6 H 0.000000 7 H 3.904809 0.000000 8 O 3.321387 2.082028 0.000000 9 O 2.064306 2.082028 2.334055 0.000000 10 C 3.612957 4.501552 3.679505 3.181811 0.000000 11 C 4.158574 4.501322 3.181967 3.678977 1.462004 12 C 4.196937 5.139629 3.393321 4.259870 2.440160 13 C 3.767029 5.846047 4.123904 4.539600 2.918791 14 C 3.116904 5.846272 4.539860 4.124069 2.502636 15 C 3.061326 5.140046 4.260405 3.393536 1.341397 16 H 4.147680 4.383442 4.041698 3.256826 1.087760 17 H 4.931296 4.383080 3.256976 4.041031 2.183893 18 H 4.989973 5.531566 3.627391 4.987040 3.443892 19 H 4.799868 6.917785 5.146565 5.636961 3.684225 20 H 4.058097 6.918055 5.637198 5.146825 3.203256 21 H 3.216209 5.532245 4.987723 3.627906 2.126710 22 H 3.545680 5.781944 3.944797 4.569264 3.712491 23 H 2.442490 5.782334 4.569626 3.945185 3.233022 11 12 13 14 15 11 C 0.000000 12 C 1.341397 0.000000 13 C 2.502637 1.500080 0.000000 14 C 2.918790 2.576043 1.543187 0.000000 15 C 2.440160 2.842012 2.576043 1.500080 0.000000 16 H 2.183892 3.390809 4.004724 3.500359 2.127531 17 H 1.087759 2.127530 3.500358 4.004723 3.390810 18 H 2.126710 1.088708 2.192736 3.543026 3.930491 19 H 3.203280 2.126926 1.111345 2.175187 3.311042 20 H 3.684179 3.311004 2.175188 1.111345 2.126924 21 H 3.443892 3.930490 3.543025 2.192735 1.088707 22 H 3.233001 2.134605 1.109357 2.178528 3.321204 23 H 3.712532 3.321240 2.178527 1.109357 2.134606 16 17 18 19 20 16 H 0.000000 17 H 2.452910 0.000000 18 H 4.302547 2.490235 0.000000 19 H 4.744682 4.117560 2.513283 0.000000 20 H 4.117546 4.744623 4.205639 2.265671 0.000000 21 H 2.490237 4.302549 5.018793 4.205680 2.513303 22 H 4.774341 4.148122 2.501942 1.766283 2.877666 23 H 4.148135 4.774394 4.206236 2.877628 1.766285 21 22 23 21 H 0.000000 22 H 4.206194 0.000000 23 H 2.501922 2.277954 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): 1.7829674 0.8830096 0.8433814 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 368.4178387611 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.542142815342E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=7.48D-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 0.000366060 -0.000000121 0.000035753 2 6 0.001310524 -0.000000379 -0.000781373 3 6 0.001310474 0.000000491 -0.000781364 4 1 -0.000044617 0.000000027 -0.000048887 5 1 0.000129783 -0.000001316 -0.000082297 6 1 0.000129778 0.000001332 -0.000082297 7 1 0.000016956 -0.000000044 0.000089368 8 8 0.001292793 -0.000012831 -0.000644973 9 8 0.001292654 0.000012771 -0.000644917 10 6 -0.000891995 0.000001098 0.000454690 11 6 -0.000892419 -0.000000975 0.000454936 12 6 -0.000972295 0.000002812 0.000515136 13 6 -0.000760911 0.000000334 0.000360148 14 6 -0.000760591 -0.000000395 0.000359965 15 6 -0.000971455 -0.000002791 0.000514637 16 1 -0.000079760 0.000000657 0.000041896 17 1 -0.000079818 -0.000000644 0.000041929 18 1 -0.000095227 -0.000000724 0.000053256 19 1 -0.000062822 0.000001112 0.000006181 20 1 -0.000062786 -0.000001133 0.000006182 21 1 -0.000095096 0.000000715 0.000053180 22 1 -0.000039624 -0.000002420 0.000039441 23 1 -0.000039607 0.000002422 0.000039410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310524 RMS 0.000465033 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005417022 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 7.73611 # 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 2.431950 -0.000432 0.358340 2 6 0 1.001814 0.673158 -1.297240 3 6 0 1.001554 -0.672224 -1.297746 4 1 0 2.091060 -0.000764 1.401880 5 1 0 0.515124 1.451016 -1.842120 6 1 0 0.514550 -1.449483 -1.843200 7 1 0 3.516879 -0.000577 0.195085 8 8 0 1.868435 1.166940 -0.309354 9 8 0 1.867991 -1.167083 -0.310240 10 6 0 -0.744734 -0.731777 1.490111 11 6 0 -0.744333 0.730215 1.490876 12 6 0 -1.423305 1.420903 0.562869 13 6 0 -2.248806 0.772262 -0.508533 14 6 0 -2.249274 -0.770906 -0.509306 15 6 0 -1.424108 -1.421121 0.561400 16 1 0 -0.160849 -1.227721 2.262340 17 1 0 -0.160206 1.225032 2.263643 18 1 0 -1.416821 2.509348 0.539379 19 1 0 -3.294669 1.133972 -0.406917 20 1 0 -3.295350 -1.132084 -0.407993 21 1 0 -1.418235 -2.509544 0.536780 22 1 0 -1.904753 1.139807 -1.497136 23 1 0 -1.905499 -1.137667 -1.498296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289096 0.000000 3 C 2.289095 1.345383 0.000000 4 H 1.097808 2.987621 2.987618 0.000000 5 H 3.259286 1.067157 2.245241 3.887773 0.000000 6 H 3.259287 2.245241 1.067158 3.887765 2.900499 7 H 1.097144 3.001084 3.001086 1.867971 3.907411 8 O 1.458123 1.403842 2.260736 2.083607 2.064345 9 O 1.458123 2.260734 1.403840 2.083606 3.321347 10 C 3.450665 3.576814 3.290169 2.929827 4.177989 11 C 3.450399 3.290269 3.576502 2.929454 3.635196 12 C 4.114002 3.146479 3.704458 3.882761 3.089075 13 C 4.822654 3.346402 3.643383 4.804340 3.143003 14 C 4.822892 3.643588 3.346529 4.804607 3.788829 15 C 4.114459 3.704814 3.146603 3.883327 4.217428 16 H 3.442972 4.199492 3.786023 2.704978 4.947642 17 H 3.442559 3.786125 4.199138 2.704331 4.167065 18 H 4.598349 3.548881 4.398406 4.398841 3.244074 19 H 5.887839 4.411892 4.744834 5.793570 4.083485 20 H 5.888112 4.745027 4.412088 5.793871 4.821705 21 H 4.599066 4.398848 3.549170 4.399719 5.008301 22 H 4.852827 2.950568 3.430719 5.066726 2.464076 23 H 4.853232 3.431032 2.950900 5.067154 3.560745 6 7 8 9 10 6 H 0.000000 7 H 3.907418 0.000000 8 O 3.321349 2.082048 0.000000 9 O 2.064345 2.082047 2.334023 0.000000 10 C 3.634812 4.513656 3.697547 3.202668 0.000000 11 C 4.177551 4.513431 3.202829 3.697025 1.461992 12 C 4.217057 5.153764 3.414794 4.276987 2.440136 13 C 3.788618 5.859649 4.140907 4.555041 2.918723 14 C 3.143002 5.859871 4.555299 4.141069 2.502566 15 C 3.088900 5.154172 4.277513 3.414998 1.341361 16 H 4.166629 4.393758 4.057832 3.276894 1.087759 17 H 4.947170 4.393405 3.277052 4.057175 2.183833 18 H 5.007916 5.546140 3.649016 5.002798 3.443906 19 H 4.821545 6.931579 5.164131 5.653075 3.685363 20 H 4.083613 6.931845 5.653310 5.164385 3.204479 21 H 3.244024 5.546803 5.003467 3.649510 2.126711 22 H 3.560507 5.792942 3.955820 4.578653 3.711080 23 H 2.464310 5.793332 4.579014 3.956206 3.231517 11 12 13 14 15 11 C 0.000000 12 C 1.341361 0.000000 13 C 2.502567 1.500030 0.000000 14 C 2.918722 2.576007 1.543169 0.000000 15 C 2.440137 2.842025 2.576007 1.500030 0.000000 16 H 2.183832 3.390752 4.004651 3.500317 2.127539 17 H 1.087758 2.127538 3.500316 4.004650 3.390753 18 H 2.126711 1.088718 2.192666 3.542991 3.930538 19 H 3.204505 2.127162 1.111301 2.175292 3.311365 20 H 3.685316 3.311324 2.175292 1.111301 2.127161 21 H 3.443906 3.930537 3.542990 2.192666 1.088718 22 H 3.231494 2.134110 1.109413 2.178377 3.320684 23 H 3.711124 3.320722 2.178376 1.109413 2.134112 16 17 18 19 20 16 H 0.000000 17 H 2.452753 0.000000 18 H 4.302528 2.490309 0.000000 19 H 4.745877 4.118865 2.512658 0.000000 20 H 4.118850 4.745816 4.205522 2.266056 0.000000 21 H 2.490311 4.302529 5.018894 4.205565 2.512679 22 H 4.772844 4.146585 2.502222 1.766487 2.877756 23 H 4.146600 4.772901 4.206144 2.877715 1.766488 21 22 23 21 H 0.000000 22 H 4.206100 0.000000 23 H 2.502201 2.277474 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): 1.7794572 0.8750888 0.8369319 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 367.8881087773 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000425 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.544881781622E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=7.35D-08 Max=6.82D-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 0.000351200 -0.000000100 0.000008255 2 6 0.001171020 -0.000000279 -0.000690224 3 6 0.001170982 0.000000373 -0.000690223 4 1 -0.000033700 0.000000023 -0.000045769 5 1 0.000116005 -0.000001266 -0.000072486 6 1 0.000116001 0.000001281 -0.000072486 7 1 0.000015409 -0.000000037 0.000074210 8 8 0.001158543 -0.000011941 -0.000571173 9 8 0.001158431 0.000011884 -0.000571138 10 6 -0.000816866 0.000001080 0.000418119 11 6 -0.000817261 -0.000000975 0.000418352 12 6 -0.000861830 0.000002075 0.000451137 13 6 -0.000683597 0.000000313 0.000320682 14 6 -0.000683352 -0.000000364 0.000320552 15 6 -0.000861070 -0.000002054 0.000450689 16 1 -0.000073512 0.000000594 0.000038780 17 1 -0.000073569 -0.000000583 0.000038813 18 1 -0.000082543 -0.000000503 0.000045362 19 1 -0.000056441 0.000000892 0.000007053 20 1 -0.000056413 -0.000000907 0.000007065 21 1 -0.000082423 0.000000496 0.000045293 22 1 -0.000037509 -0.000001935 0.000034583 23 1 -0.000037505 0.000001934 0.000034556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171020 RMS 0.000416350 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005532878 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 7.99402 # 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 2.436079 -0.000433 0.358311 2 6 0 1.015043 0.673160 -1.305067 3 6 0 1.014783 -0.672225 -1.305573 4 1 0 2.086013 -0.000762 1.398885 5 1 0 0.530508 1.450950 -1.851970 6 1 0 0.529933 -1.449415 -1.853050 7 1 0 3.522316 -0.000582 0.204390 8 8 0 1.878244 1.166923 -0.314231 9 8 0 1.877800 -1.167066 -0.315117 10 6 0 -0.754092 -0.731770 1.494878 11 6 0 -0.753695 0.730210 1.495645 12 6 0 -1.433025 1.420905 0.567952 13 6 0 -2.256557 0.772254 -0.504895 14 6 0 -2.257022 -0.770899 -0.505670 15 6 0 -1.433820 -1.421123 0.566478 16 1 0 -0.170915 -1.227640 2.267687 17 1 0 -0.170280 1.224953 2.268995 18 1 0 -1.427828 2.509387 0.545385 19 1 0 -3.302562 1.134146 -0.405856 20 1 0 -3.303240 -1.132260 -0.406929 21 1 0 -1.429225 -2.509583 0.542776 22 1 0 -1.909733 1.139590 -1.492666 23 1 0 -1.910479 -1.137451 -1.493830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289082 0.000000 3 C 2.289082 1.345385 0.000000 4 H 1.097880 2.985381 2.985379 0.000000 5 H 3.259303 1.067162 2.245204 3.885244 0.000000 6 H 3.259304 2.245204 1.067163 3.885236 2.900366 7 H 1.097088 3.003133 3.003134 1.868096 3.909792 8 O 1.458154 1.403807 2.260705 2.083608 2.064389 9 O 1.458154 2.260704 1.403805 2.083607 3.321313 10 C 3.464654 3.597687 3.312852 2.934243 4.197124 11 C 3.464395 3.312956 3.597382 2.933875 3.657208 12 C 4.127242 3.171807 3.725997 3.885257 3.116471 13 C 4.833530 3.369490 3.664596 4.804149 3.169065 14 C 4.833765 3.664799 3.369613 4.804414 3.810441 15 C 4.127689 3.726343 3.171921 3.885814 4.237485 16 H 3.456613 4.217121 3.805595 2.711784 4.963710 17 H 3.456211 3.805704 4.216775 2.711149 4.186231 18 H 4.611287 3.572607 4.417583 4.401862 3.271495 19 H 5.899426 4.434276 4.765704 5.794985 4.109019 20 H 5.899695 4.765895 4.434468 5.795282 4.843422 21 H 4.611989 4.418011 3.572877 4.402727 5.026051 22 H 4.859203 2.967670 3.445355 5.062357 2.486126 23 H 4.859610 3.445667 2.968002 5.062787 3.575822 6 7 8 9 10 6 H 0.000000 7 H 3.909800 0.000000 8 O 3.321315 2.082068 0.000000 9 O 2.064389 2.082068 2.333990 0.000000 10 C 3.656823 4.526329 3.715791 3.223727 0.000000 11 C 4.196693 4.526110 3.223892 3.715277 1.461980 12 C 4.237121 5.167999 3.436170 4.294062 2.440113 13 C 3.810231 5.873307 4.157968 4.570545 2.918661 14 C 3.169060 5.873527 4.570802 4.158126 2.502503 15 C 3.116287 5.168397 4.294579 3.436361 1.341329 16 H 4.185791 4.404863 4.074223 3.297238 1.087757 17 H 4.963245 4.404520 3.297405 4.073576 2.183772 18 H 5.025677 5.560588 3.670322 5.018361 3.443916 19 H 4.843262 6.945428 5.181721 5.669212 3.686344 20 H 4.109145 6.945690 5.669445 5.181970 3.205529 21 H 3.271428 5.561236 5.019015 3.670796 2.126716 22 H 3.575584 5.804063 3.967144 4.588321 3.709840 23 H 2.486358 5.804454 4.588684 3.967531 3.230198 11 12 13 14 15 11 C 0.000000 12 C 1.341329 0.000000 13 C 2.502504 1.499985 0.000000 14 C 2.918661 2.575973 1.543152 0.000000 15 C 2.440114 2.842029 2.575973 1.499985 0.000000 16 H 2.183771 3.390695 4.004584 3.500280 2.127552 17 H 1.087757 2.127550 3.500280 4.004583 3.390696 18 H 2.126716 1.088728 2.192604 3.542958 3.930571 19 H 3.205557 2.127369 1.111261 2.175387 3.311651 20 H 3.686293 3.311608 2.175388 1.111262 2.127367 21 H 3.443916 3.930570 3.542957 2.192604 1.088727 22 H 3.230173 2.133667 1.109465 2.178242 3.320214 23 H 3.709888 3.320255 2.178240 1.109465 2.133669 16 17 18 19 20 16 H 0.000000 17 H 2.452594 0.000000 18 H 4.302502 2.490387 0.000000 19 H 4.746902 4.119984 2.512126 0.000000 20 H 4.119966 4.746837 4.205432 2.266406 0.000000 21 H 2.490389 4.302503 5.018970 4.205479 2.512148 22 H 4.771532 4.145248 2.502444 1.766680 2.877844 23 H 4.145265 4.771593 4.206040 2.877800 1.766681 21 22 23 21 H 0.000000 22 H 4.205993 0.000000 23 H 2.502422 2.277041 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): 1.7760372 0.8672207 0.8304839 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 367.3598106420 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.547329167221E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=3.35D-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 0.000334808 -0.000000085 -0.000013642 2 6 0.001044401 -0.000000185 -0.000609094 3 6 0.001044367 0.000000264 -0.000609095 4 1 -0.000024333 0.000000020 -0.000042208 5 1 0.000103561 -0.000001223 -0.000063756 6 1 0.000103558 0.000001235 -0.000063757 7 1 0.000014315 -0.000000031 0.000060851 8 8 0.001032893 -0.000010900 -0.000503276 9 8 0.001032808 0.000010847 -0.000503254 10 6 -0.000742934 0.000000984 0.000381249 11 6 -0.000743302 -0.000000894 0.000381468 12 6 -0.000764631 0.000001578 0.000396250 13 6 -0.000611484 0.000000339 0.000284237 14 6 -0.000611308 -0.000000381 0.000284154 15 6 -0.000763939 -0.000001558 0.000395844 16 1 -0.000067173 0.000000530 0.000035508 17 1 -0.000067228 -0.000000521 0.000035539 18 1 -0.000071995 -0.000000377 0.000038990 19 1 -0.000050443 0.000000707 0.000007134 20 1 -0.000050424 -0.000000717 0.000007157 21 1 -0.000071886 0.000000370 0.000038927 22 1 -0.000034811 -0.000001573 0.000030399 23 1 -0.000034819 0.000001568 0.000030374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044401 RMS 0.000371694 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005589025 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 8.25194 # 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 2.440486 -0.000434 0.358024 2 6 0 1.028264 0.673162 -1.312816 3 6 0 1.028003 -0.672226 -1.313322 4 1 0 2.081788 -0.000760 1.395726 5 1 0 0.545882 1.450887 -1.861725 6 1 0 0.545307 -1.449350 -1.862806 7 1 0 3.527882 -0.000587 0.212908 8 8 0 1.888038 1.166906 -0.319041 9 8 0 1.887593 -1.167050 -0.319927 10 6 0 -0.763612 -0.731763 1.499735 11 6 0 -0.763221 0.730204 1.500506 12 6 0 -1.442702 1.420904 0.572967 13 6 0 -2.264324 0.772246 -0.501284 14 6 0 -2.264787 -0.770892 -0.502059 15 6 0 -1.443488 -1.421122 0.571487 16 1 0 -0.181195 -1.227559 2.273162 17 1 0 -0.180569 1.224874 2.274475 18 1 0 -1.438623 2.509416 0.551200 19 1 0 -3.310462 1.134306 -0.404695 20 1 0 -3.311136 -1.132421 -0.405763 21 1 0 -1.440003 -2.509612 0.548581 22 1 0 -1.914870 1.139393 -1.488254 23 1 0 -1.915618 -1.137254 -1.489421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289063 0.000000 3 C 2.289062 1.345388 0.000000 4 H 1.097948 2.983334 2.983332 0.000000 5 H 3.259316 1.067169 2.245171 3.882947 0.000000 6 H 3.259316 2.245171 1.067170 3.882939 2.900237 7 H 1.097036 3.004973 3.004974 1.868220 3.911931 8 O 1.458183 1.403774 2.260677 2.083605 2.064437 9 O 1.458183 2.260675 1.403773 2.083604 3.321283 10 C 3.479165 3.618712 3.335674 2.939641 4.216415 11 C 3.478913 3.335783 3.618414 2.939279 3.679366 12 C 4.140719 3.197024 3.747487 3.888457 3.143738 13 C 4.844655 3.392570 3.685827 4.804673 3.195092 14 C 4.844888 3.686028 3.392691 4.804936 3.832082 15 C 4.141156 3.747823 3.197127 3.889006 4.257529 16 H 3.470851 4.234946 3.825366 2.719563 4.979961 17 H 3.470460 3.825483 4.234610 2.718941 4.205588 18 H 4.624300 3.596097 4.436612 4.405395 3.298629 19 H 5.911241 4.456667 4.786589 5.797090 4.134556 20 H 5.911507 4.786780 4.456857 5.797383 4.865172 21 H 4.624985 4.437025 3.596349 4.406247 5.043696 22 H 4.865909 2.984993 3.460211 5.058712 2.508348 23 H 4.866318 3.460526 2.985326 5.059145 3.591110 6 7 8 9 10 6 H 0.000000 7 H 3.911938 0.000000 8 O 3.321285 2.082090 0.000000 9 O 2.064437 2.082089 2.333956 0.000000 10 C 3.678978 4.539544 3.734186 3.244924 0.000000 11 C 4.215989 4.539331 3.245094 3.733679 1.461968 12 C 4.257174 5.182373 3.457459 4.311105 2.440091 13 C 3.831874 5.887019 4.175055 4.586084 2.918606 14 C 3.195084 5.887237 4.586340 4.175209 2.502447 15 C 3.143546 5.182762 4.311612 3.457639 1.341302 16 H 4.205143 4.416714 4.090808 3.317779 1.087755 17 H 4.979504 4.416381 3.317955 4.090173 2.183710 18 H 5.043335 5.575009 3.691386 5.033783 3.443923 19 H 4.865009 6.959336 5.199308 5.685349 3.687209 20 H 4.134679 6.959596 5.685582 5.199553 3.206451 21 H 3.298545 5.575641 5.034423 3.691839 2.126722 22 H 3.590870 5.815243 3.978684 4.598193 3.708732 23 H 2.508580 5.815637 4.598559 3.979073 3.229024 11 12 13 14 15 11 C 0.000000 12 C 1.341302 0.000000 13 C 2.502447 1.499945 0.000000 14 C 2.918605 2.575942 1.543138 0.000000 15 C 2.440091 2.842027 2.575942 1.499945 0.000000 16 H 2.183710 3.390638 4.004522 3.500251 2.127568 17 H 1.087755 2.127567 3.500250 4.004521 3.390638 18 H 2.126722 1.088737 2.192548 3.542926 3.930594 19 H 3.206482 2.127554 1.111225 2.175475 3.311908 20 H 3.687154 3.311862 2.175476 1.111226 2.127552 21 H 3.443923 3.930593 3.542925 2.192547 1.088736 22 H 3.228996 2.133265 1.109515 2.178120 3.319785 23 H 3.708784 3.319829 2.178119 1.109515 2.133268 16 17 18 19 20 16 H 0.000000 17 H 2.452433 0.000000 18 H 4.302472 2.490468 0.000000 19 H 4.747803 4.120969 2.511662 0.000000 20 H 4.120949 4.747733 4.205361 2.266727 0.000000 21 H 2.490469 4.302473 5.019029 4.205412 2.511686 22 H 4.770360 4.144060 2.502628 1.766863 2.877930 23 H 4.144081 4.770426 4.205932 2.877882 1.766863 21 22 23 21 H 0.000000 22 H 4.205880 0.000000 23 H 2.502604 2.276647 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): 1.7727043 0.8594101 0.8240429 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 366.8332062128 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.549510140065E-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=1.04D-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 0.000316613 -0.000000077 -0.000030175 2 6 0.000929278 -0.000000098 -0.000536613 3 6 0.000929257 0.000000162 -0.000536612 4 1 -0.000016553 0.000000018 -0.000038443 5 1 0.000092291 -0.000001185 -0.000055958 6 1 0.000092289 0.000001196 -0.000055959 7 1 0.000013452 -0.000000025 0.000049349 8 8 0.000916508 -0.000009801 -0.000441573 9 8 0.000916439 0.000009761 -0.000441563 10 6 -0.000671422 0.000000855 0.000345018 11 6 -0.000671772 -0.000000779 0.000345229 12 6 -0.000678126 0.000001232 0.000348443 13 6 -0.000544772 0.000000388 0.000250942 14 6 -0.000544658 -0.000000421 0.000250904 15 6 -0.000677498 -0.000001213 0.000348075 16 1 -0.000060919 0.000000469 0.000032212 17 1 -0.000060971 -0.000000461 0.000032243 18 1 -0.000063036 -0.000000305 0.000033727 19 1 -0.000044862 0.000000551 0.000006778 20 1 -0.000044852 -0.000000557 0.000006812 21 1 -0.000062936 0.000000298 0.000033668 22 1 -0.000031864 -0.000001301 0.000026760 23 1 -0.000031885 0.000001291 0.000026737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929278 RMS 0.000330792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005603605 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 8.50985 # 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 2.445161 -0.000435 0.357492 2 6 0 1.041481 0.673165 -1.320497 3 6 0 1.041220 -0.672227 -1.321003 4 1 0 2.078375 -0.000759 1.392430 5 1 0 0.561256 1.450826 -1.871399 6 1 0 0.560680 -1.449288 -1.872480 7 1 0 3.533583 -0.000592 0.220651 8 8 0 1.897803 1.166889 -0.323780 9 8 0 1.897356 -1.167033 -0.324665 10 6 0 -0.773268 -0.731757 1.504665 11 6 0 -0.772881 0.730198 1.505439 12 6 0 -1.452354 1.420902 0.577930 13 6 0 -2.272099 0.772239 -0.497701 14 6 0 -2.272561 -0.770885 -0.498476 15 6 0 -1.453131 -1.421120 0.576446 16 1 0 -0.191650 -1.227478 2.278738 17 1 0 -0.191033 1.224794 2.280057 18 1 0 -1.449271 2.509440 0.556873 19 1 0 -3.318364 1.134455 -0.403477 20 1 0 -3.319036 -1.132569 -0.404539 21 1 0 -1.450634 -2.509635 0.554244 22 1 0 -1.920117 1.139211 -1.483890 23 1 0 -1.920871 -1.137075 -1.485060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289039 0.000000 3 C 2.289039 1.345392 0.000000 4 H 1.098011 2.981492 2.981489 0.000000 5 H 3.259327 1.067177 2.245141 3.880893 0.000000 6 H 3.259328 2.245141 1.067178 3.880886 2.900114 7 H 1.096990 3.006602 3.006603 1.868340 3.913824 8 O 1.458211 1.403744 2.260650 2.083599 2.064486 9 O 1.458211 2.260649 1.403742 2.083598 3.321256 10 C 3.494155 3.639871 3.358618 2.945984 4.235850 11 C 3.493909 3.358731 3.639579 2.945629 3.701656 12 C 4.154445 3.222166 3.768959 3.892374 3.170920 13 C 4.856019 3.415644 3.707074 4.805908 3.221091 14 C 4.856251 3.707273 3.415762 4.806170 3.853756 15 C 4.154872 3.769285 3.222257 3.892916 4.277589 16 H 3.485626 4.252945 3.845310 2.728259 4.996380 17 H 3.485248 3.845435 4.252619 2.727650 4.225117 18 H 4.637437 3.619429 4.455555 4.409483 3.325565 19 H 5.923281 4.479058 4.807487 5.799895 4.160088 20 H 5.923544 4.807678 4.479247 5.800184 4.886949 21 H 4.638104 4.455952 3.619663 4.410320 5.061294 22 H 4.872897 3.002492 3.475250 5.055758 2.530707 23 H 4.873313 3.475569 3.002829 5.056198 3.606583 6 7 8 9 10 6 H 0.000000 7 H 3.913830 0.000000 8 O 3.321258 2.082113 0.000000 9 O 2.064486 2.082112 2.333923 0.000000 10 C 3.701266 4.553268 3.752690 3.266213 0.000000 11 C 4.235431 4.553061 3.266388 3.752191 1.461955 12 C 4.277242 5.196908 3.478671 4.328123 2.440069 13 C 3.853548 5.900783 4.192145 4.601639 2.918556 14 C 3.221082 5.901000 4.601894 4.192297 2.502397 15 C 3.170719 5.197288 4.328620 3.478840 1.341278 16 H 4.224666 4.429258 4.107542 3.338459 1.087753 17 H 4.995933 4.428937 3.338645 4.106919 2.183648 18 H 5.060946 5.589466 3.712262 5.049106 3.443929 19 H 4.886785 6.973309 5.216876 5.701473 3.687989 20 H 4.160211 6.973565 5.701705 5.217117 3.207280 21 H 3.325463 5.590080 5.049731 3.712694 2.126730 22 H 3.606339 5.826444 3.990380 4.608217 3.707728 23 H 2.530941 5.826844 4.608589 3.990774 3.227961 11 12 13 14 15 11 C 0.000000 12 C 1.341278 0.000000 13 C 2.502397 1.499909 0.000000 14 C 2.918556 2.575912 1.543125 0.000000 15 C 2.440069 2.842022 2.575912 1.499909 0.000000 16 H 2.183647 3.390581 4.004466 3.500227 2.127588 17 H 1.087752 2.127587 3.500226 4.004466 3.390581 18 H 2.126730 1.088746 2.192496 3.542895 3.930610 19 H 3.207314 2.127723 1.111192 2.175557 3.312145 20 H 3.687929 3.312093 2.175558 1.111192 2.127720 21 H 3.443928 3.930609 3.542894 2.192496 1.088745 22 H 3.227929 2.132898 1.109562 2.178010 3.319390 23 H 3.707785 3.319440 2.178008 1.109562 2.132901 16 17 18 19 20 16 H 0.000000 17 H 2.452272 0.000000 18 H 4.302439 2.490550 0.000000 19 H 4.748614 4.121858 2.511248 0.000000 20 H 4.121835 4.748539 4.205302 2.267024 0.000000 21 H 2.490552 4.302440 5.019076 4.205358 2.511275 22 H 4.769296 4.142988 2.502786 1.767034 2.878013 23 H 4.143012 4.769368 4.205825 2.877960 1.767035 21 22 23 21 H 0.000000 22 H 4.205768 0.000000 23 H 2.502760 2.276286 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): 1.7694559 0.8516613 0.8176143 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 366.3085486668 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.551447822392E-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=6.99D-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 0.000296610 -0.000000059 -0.000041798 2 6 0.000824519 -0.000000023 -0.000471679 3 6 0.000824497 0.000000080 -0.000471683 4 1 -0.000010301 0.000000015 -0.000034677 5 1 0.000082062 -0.000001154 -0.000048972 6 1 0.000082060 0.000001163 -0.000048972 7 1 0.000012648 -0.000000021 0.000039658 8 8 0.000809637 -0.000008737 -0.000386034 9 8 0.000809585 0.000008694 -0.000386029 10 6 -0.000603180 0.000000713 0.000310092 11 6 -0.000603509 -0.000000647 0.000310295 12 6 -0.000600410 0.000000981 0.000306230 13 6 -0.000483477 0.000000442 0.000220793 14 6 -0.000483429 -0.000000468 0.000220797 15 6 -0.000599834 -0.000000965 0.000305893 16 1 -0.000054868 0.000000406 0.000028984 17 1 -0.000054921 -0.000000399 0.000029015 18 1 -0.000055268 -0.000000264 0.000029266 19 1 -0.000039712 0.000000420 0.000006229 20 1 -0.000039712 -0.000000419 0.000006274 21 1 -0.000055174 0.000000259 0.000029211 22 1 -0.000028895 -0.000001092 0.000023565 23 1 -0.000028928 0.000001077 0.000023542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824519 RMS 0.000293390 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005600781 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 8.76777 # 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 2.450088 -0.000436 0.356735 2 6 0 1.054699 0.673168 -1.328119 3 6 0 1.054438 -0.672229 -1.328625 4 1 0 2.075737 -0.000757 1.389021 5 1 0 0.576635 1.450769 -1.881001 6 1 0 0.576059 -1.449229 -1.882083 7 1 0 3.539417 -0.000596 0.227657 8 8 0 1.907529 1.166874 -0.328446 9 8 0 1.907083 -1.167018 -0.329331 10 6 0 -0.783035 -0.731750 1.509652 11 6 0 -0.782654 0.730193 1.510429 12 6 0 -1.461992 1.420899 0.582853 13 6 0 -2.279880 0.772233 -0.494145 14 6 0 -2.280342 -0.770880 -0.494920 15 6 0 -1.462760 -1.421116 0.581363 16 1 0 -0.202247 -1.227396 2.284391 17 1 0 -0.201640 1.224714 2.285716 18 1 0 -1.459811 2.509458 0.562437 19 1 0 -3.326266 1.134593 -0.402224 20 1 0 -3.326937 -1.132707 -0.403276 21 1 0 -1.461156 -2.509654 0.559797 22 1 0 -1.925450 1.139044 -1.479568 23 1 0 -1.926213 -1.136910 -1.480741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289014 0.000000 3 C 2.289014 1.345397 0.000000 4 H 1.098068 2.979856 2.979853 0.000000 5 H 3.259339 1.067187 2.245114 3.879082 0.000000 6 H 3.259339 2.245114 1.067188 3.879075 2.899998 7 H 1.096950 3.008026 3.008027 1.868456 3.915479 8 O 1.458237 1.403714 2.260625 2.083590 2.064535 9 O 1.458237 2.260624 1.403712 2.083589 3.321232 10 C 3.509576 3.661148 3.381667 2.953215 4.255423 11 C 3.509338 3.381786 3.660864 2.952867 3.724070 12 C 4.168416 3.247253 3.790430 3.896991 3.198042 13 C 4.867609 3.438713 3.728339 4.807830 3.247070 14 C 4.867840 3.728538 3.438831 4.808091 3.875470 15 C 4.168833 3.790745 3.247333 3.897523 4.297685 16 H 3.500881 4.271099 3.865405 2.737798 5.012955 17 H 3.500517 3.865540 4.270784 2.737204 4.244803 18 H 4.650720 3.642654 4.474450 4.414127 3.352362 19 H 5.935535 4.501450 4.828395 5.803379 4.185617 20 H 5.935796 4.828588 4.501640 5.803665 4.908758 21 H 4.651369 4.474830 3.642867 4.414950 5.078882 22 H 4.880139 3.020144 3.490448 5.053458 2.553185 23 H 4.880563 3.490775 3.020488 5.053907 3.622229 6 7 8 9 10 6 H 0.000000 7 H 3.915486 0.000000 8 O 3.321234 2.082137 0.000000 9 O 2.064535 2.082136 2.333892 0.000000 10 C 3.723678 4.567460 3.771275 3.287560 0.000000 11 C 4.255010 4.567259 3.287741 3.770784 1.461943 12 C 4.297347 5.211613 3.499810 4.345119 2.440048 13 C 3.875261 5.914599 4.209228 4.617198 2.918512 14 C 3.247060 5.914816 4.617453 4.209379 2.502352 15 C 3.197833 5.211982 4.345606 3.499967 1.341257 16 H 4.244346 4.442436 4.124391 3.359235 1.087750 17 H 5.012518 4.442128 3.359432 4.123781 2.183586 18 H 5.078547 5.603993 3.732986 5.064356 3.443933 19 H 4.908590 6.987347 5.234415 5.717576 3.688703 20 H 4.185742 6.987601 5.717807 5.234655 3.208036 21 H 3.352241 5.604589 5.064965 3.733396 2.126738 22 H 3.621977 5.837651 4.002198 4.618363 3.706807 23 H 2.553425 5.838060 4.618743 4.002600 3.226989 11 12 13 14 15 11 C 0.000000 12 C 1.341257 0.000000 13 C 2.502353 1.499877 0.000000 14 C 2.918512 2.575885 1.543114 0.000000 15 C 2.440049 2.842015 2.575885 1.499878 0.000000 16 H 2.183586 3.390524 4.004415 3.500208 2.127610 17 H 1.087750 2.127609 3.500208 4.004415 3.390525 18 H 2.126738 1.088753 2.192448 3.542865 3.930621 19 H 3.208075 2.127878 1.111161 2.175633 3.312363 20 H 3.688636 3.312306 2.175634 1.111161 2.127875 21 H 3.443933 3.930620 3.542864 2.192448 1.088753 22 H 3.226953 2.132561 1.109608 2.177909 3.319026 23 H 3.706872 3.319082 2.177907 1.109607 2.132565 16 17 18 19 20 16 H 0.000000 17 H 2.452111 0.000000 18 H 4.302404 2.490633 0.000000 19 H 4.749357 4.122674 2.510873 0.000000 20 H 4.122646 4.749273 4.205250 2.267300 0.000000 21 H 2.490635 4.302404 5.019113 4.205313 2.510903 22 H 4.768318 4.142008 2.502927 1.767195 2.878094 23 H 4.142036 4.768398 4.205723 2.878033 1.767195 21 22 23 21 H 0.000000 22 H 4.205660 0.000000 23 H 2.502898 2.275954 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): 1.7662897 0.8439781 0.8112029 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 365.7860841301 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.553163525441E-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=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-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 0.000275030 -0.000000049 -0.000049128 2 6 0.000729180 0.000000039 -0.000413414 3 6 0.000729164 0.000000008 -0.000413419 4 1 -0.000005447 0.000000012 -0.000031057 5 1 0.000072769 -0.000001130 -0.000042701 6 1 0.000072768 0.000001136 -0.000042702 7 1 0.000011786 -0.000000017 0.000031652 8 8 0.000712172 -0.000007757 -0.000336378 9 8 0.000712129 0.000007720 -0.000336376 10 6 -0.000538729 0.000000574 0.000276893 11 6 -0.000539049 -0.000000520 0.000277094 12 6 -0.000530098 0.000000793 0.000268561 13 6 -0.000427482 0.000000493 0.000193675 14 6 -0.000427496 -0.000000511 0.000193723 15 6 -0.000529568 -0.000000780 0.000268252 16 1 -0.000049099 0.000000346 0.000025883 17 1 -0.000049153 -0.000000341 0.000025915 18 1 -0.000048417 -0.000000240 0.000025406 19 1 -0.000034996 0.000000311 0.000005633 20 1 -0.000035006 -0.000000304 0.000005689 21 1 -0.000048329 0.000000235 0.000025354 22 1 -0.000026042 -0.000000928 0.000020734 23 1 -0.000026087 0.000000908 0.000020713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729180 RMS 0.000259251 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005606402 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 9.02569 # 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 2.455247 -0.000437 0.355775 2 6 0 1.067921 0.673171 -1.335689 3 6 0 1.067660 -0.672232 -1.336195 4 1 0 2.073814 -0.000755 1.385520 5 1 0 0.592027 1.450716 -1.890541 6 1 0 0.591450 -1.449173 -1.891623 7 1 0 3.545379 -0.000600 0.233984 8 8 0 1.917215 1.166860 -0.333042 9 8 0 1.916768 -1.167005 -0.333927 10 6 0 -0.792896 -0.731744 1.514683 11 6 0 -0.792521 0.730188 1.515464 12 6 0 -1.471622 1.420894 0.587742 13 6 0 -2.287668 0.772228 -0.490613 14 6 0 -2.288130 -0.770875 -0.491386 15 6 0 -1.472380 -1.421112 0.586245 16 1 0 -0.212959 -1.227316 2.290103 17 1 0 -0.212364 1.224635 2.291436 18 1 0 -1.470266 2.509473 0.567910 19 1 0 -3.334171 1.134723 -0.400943 20 1 0 -3.334843 -1.132834 -0.401980 21 1 0 -1.471592 -2.509669 0.565258 22 1 0 -1.930860 1.138888 -1.475282 23 1 0 -1.931636 -1.136759 -1.476457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288988 0.000000 3 C 2.288988 1.345403 0.000000 4 H 1.098120 2.978418 2.978416 0.000000 5 H 3.259351 1.067198 2.245090 3.877505 0.000000 6 H 3.259351 2.245091 1.067199 3.877497 2.899889 7 H 1.096915 3.009259 3.009260 1.868566 3.916914 8 O 1.458262 1.403684 2.260601 2.083579 2.064583 9 O 1.458262 2.260600 1.403683 2.083579 3.321211 10 C 3.525381 3.682532 3.404808 2.961259 4.275125 11 C 3.525151 3.404933 3.682256 2.960919 3.746599 12 C 4.182617 3.272301 3.811910 3.902263 3.225123 13 C 4.879408 3.461783 3.749626 4.810396 3.273039 14 C 4.879640 3.749826 3.461901 4.810658 3.897230 15 C 4.183023 3.812214 3.272369 3.902787 4.317828 16 H 3.516557 4.289390 3.885632 2.748099 5.029676 17 H 3.516210 3.885779 4.289087 2.747522 4.264633 18 H 4.664151 3.665800 4.493321 4.419303 3.379054 19 H 5.947988 4.523847 4.849319 5.807501 4.211150 20 H 5.948247 4.849514 4.524040 5.807782 4.930603 21 H 4.664782 4.493684 3.665992 4.420111 5.096481 22 H 4.887613 3.037938 3.505798 5.051772 2.575778 23 H 4.888051 3.506138 3.038294 5.052233 3.638044 6 7 8 9 10 6 H 0.000000 7 H 3.916920 0.000000 8 O 3.321213 2.082162 0.000000 9 O 2.064583 2.082161 2.333864 0.000000 10 C 3.746203 4.582073 3.789919 3.308941 0.000000 11 C 4.274720 4.581880 3.309128 3.789437 1.461932 12 C 4.317499 5.226480 3.520879 4.362096 2.440029 13 C 3.897020 5.928469 4.226299 4.632758 2.918473 14 C 3.273031 5.928686 4.633014 4.226450 2.502314 15 C 3.224904 5.226839 4.362572 3.521024 1.341239 16 H 4.264167 4.456182 4.141329 3.380074 1.087747 17 H 5.029249 4.455889 3.380285 4.140733 2.183525 18 H 5.096161 5.618601 3.753579 5.079547 3.443937 19 H 4.930430 7.001450 5.251923 5.733655 3.689363 20 H 4.211280 7.001704 5.733886 5.252162 3.208732 21 H 3.378913 5.619178 5.080139 3.753966 2.126747 22 H 3.637780 5.848865 4.014122 4.628615 3.705958 23 H 2.576029 5.849287 4.629008 4.014536 3.226095 11 12 13 14 15 11 C 0.000000 12 C 1.341239 0.000000 13 C 2.502314 1.499849 0.000000 14 C 2.918473 2.575861 1.543104 0.000000 15 C 2.440029 2.842006 2.575861 1.499849 0.000000 16 H 2.183524 3.390470 4.004369 3.500194 2.127634 17 H 1.087747 2.127634 3.500194 4.004369 3.390470 18 H 2.126748 1.088761 2.192405 3.542838 3.930628 19 H 3.208777 2.128022 1.111131 2.175703 3.312567 20 H 3.689287 3.312501 2.175705 1.111132 2.128018 21 H 3.443937 3.930628 3.542837 2.192404 1.088760 22 H 3.226053 2.132251 1.109651 2.177818 3.318690 23 H 3.706031 3.318753 2.177816 1.109650 2.132256 16 17 18 19 20 16 H 0.000000 17 H 2.451951 0.000000 18 H 4.302367 2.490717 0.000000 19 H 4.750044 4.123429 2.510529 0.000000 20 H 4.123396 4.749950 4.205203 2.267557 0.000000 21 H 2.490718 4.302368 5.019143 4.205275 2.510563 22 H 4.767414 4.141105 2.503055 1.767344 2.878171 23 H 4.141138 4.767505 4.205629 2.878102 1.767344 21 22 23 21 H 0.000000 22 H 4.205556 0.000000 23 H 2.503023 2.275648 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): 1.7632036 0.8363636 0.8048132 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 365.2660470728 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.554676924712E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 0.000252263 -0.000000040 -0.000052859 2 6 0.000642495 0.000000088 -0.000361108 3 6 0.000642480 -0.000000048 -0.000361111 4 1 -0.000001814 0.000000011 -0.000027681 5 1 0.000064327 -0.000001111 -0.000037072 6 1 0.000064326 0.000001116 -0.000037073 7 1 0.000010804 -0.000000014 0.000025144 8 8 0.000623728 -0.000006897 -0.000292164 9 8 0.000623693 0.000006865 -0.000292162 10 6 -0.000478335 0.000000445 0.000245653 11 6 -0.000478646 -0.000000400 0.000245853 12 6 -0.000466254 0.000000646 0.000234739 13 6 -0.000376548 0.000000532 0.000169400 14 6 -0.000376630 -0.000000543 0.000169492 15 6 -0.000465758 -0.000000635 0.000234450 16 1 -0.000043656 0.000000290 0.000022945 17 1 -0.000043711 -0.000000286 0.000022977 18 1 -0.000042304 -0.000000222 0.000022011 19 1 -0.000030705 0.000000220 0.000005069 20 1 -0.000030726 -0.000000207 0.000005138 21 1 -0.000042221 0.000000216 0.000021962 22 1 -0.000023373 -0.000000795 0.000018210 23 1 -0.000023433 0.000000769 0.000018187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642495 RMS 0.000228145 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005646234 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 9.28360 # 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 2.460611 -0.000438 0.354636 2 6 0 1.081150 0.673175 -1.343212 3 6 0 1.080888 -0.672234 -1.343719 4 1 0 2.072538 -0.000754 1.381947 5 1 0 0.607436 1.450665 -1.900026 6 1 0 0.606858 -1.449121 -1.901108 7 1 0 3.551457 -0.000604 0.239702 8 8 0 1.926859 1.166847 -0.337572 9 8 0 1.926411 -1.166992 -0.338457 10 6 0 -0.802833 -0.731738 1.519747 11 6 0 -0.802465 0.730182 1.520533 12 6 0 -1.481243 1.420890 0.592597 13 6 0 -2.295465 0.772223 -0.487100 14 6 0 -2.295930 -0.770871 -0.487871 15 6 0 -1.481991 -1.421107 0.591095 16 1 0 -0.223762 -1.227237 2.295856 17 1 0 -0.223181 1.224557 2.297199 18 1 0 -1.480648 2.509486 0.573303 19 1 0 -3.342081 1.134845 -0.399629 20 1 0 -3.342755 -1.132950 -0.400646 21 1 0 -1.481953 -2.509681 0.570637 22 1 0 -1.936349 1.138744 -1.471028 23 1 0 -1.937144 -1.136622 -1.472205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288964 0.000000 3 C 2.288963 1.345409 0.000000 4 H 1.098167 2.977167 2.977165 0.000000 5 H 3.259364 1.067210 2.245070 3.876144 0.000000 6 H 3.259365 2.245070 1.067211 3.876137 2.899787 7 H 1.096885 3.010318 3.010319 1.868670 3.918147 8 O 1.458285 1.403656 2.260579 2.083569 2.064629 9 O 1.458285 2.260578 1.403654 2.083568 3.321193 10 C 3.541518 3.704012 3.428029 2.970031 4.294950 11 C 3.541297 3.428161 3.703745 2.969699 3.769236 12 C 4.197024 3.297316 3.833406 3.908133 3.252175 13 C 4.891399 3.484863 3.770943 4.813552 3.299012 14 C 4.891633 3.771147 3.484983 4.813815 3.919049 15 C 4.197418 3.833699 3.297372 3.908647 4.338025 16 H 3.532595 4.307804 3.905975 2.759072 5.046531 17 H 3.532266 3.906136 4.307516 2.758513 4.284595 18 H 4.677719 3.688886 4.512181 4.424968 3.405665 19 H 5.960622 4.546258 4.870267 5.812202 4.236699 20 H 5.960880 4.870468 4.546456 5.812479 4.952497 21 H 4.678329 4.512525 3.689054 4.425759 5.114105 22 H 4.895308 3.055878 3.521302 5.050653 2.598495 23 H 4.895764 3.521661 3.056253 5.051132 3.654035 6 7 8 9 10 6 H 0.000000 7 H 3.918154 0.000000 8 O 3.321195 2.082188 0.000000 9 O 2.064629 2.082188 2.333839 0.000000 10 C 3.768835 4.597055 3.808605 3.330336 0.000000 11 C 4.294552 4.596870 3.330531 3.808133 1.461921 12 C 4.337706 5.241494 3.541880 4.379053 2.440011 13 C 3.918836 5.942391 4.243360 4.648321 2.918439 14 C 3.299007 5.942610 4.648579 4.243513 2.502279 15 C 3.251945 5.241842 4.379518 3.542011 1.341223 16 H 4.284118 4.470423 4.158335 3.400952 1.087744 17 H 5.046117 4.470147 3.401179 4.157756 2.183464 18 H 5.113801 5.633288 3.774053 5.094688 3.443940 19 H 4.952317 7.015616 5.269403 5.749713 3.689975 20 H 4.236838 7.015869 5.749946 5.269643 3.209375 21 H 3.405502 5.633844 5.095262 3.774415 2.126757 22 H 3.653754 5.860096 4.026150 4.638971 3.705172 23 H 2.598761 5.860538 4.639383 4.026582 3.225271 11 12 13 14 15 11 C 0.000000 12 C 1.341224 0.000000 13 C 2.502280 1.499823 0.000000 14 C 2.918439 2.575838 1.543095 0.000000 15 C 2.440011 2.841997 2.575838 1.499823 0.000000 16 H 2.183464 3.390417 4.004328 3.500184 2.127660 17 H 1.087744 2.127659 3.500184 4.004327 3.390417 18 H 2.126757 1.088767 2.192364 3.542812 3.930633 19 H 3.209427 2.128157 1.111103 2.175769 3.312757 20 H 3.689887 3.312681 2.175771 1.111104 2.128152 21 H 3.443940 3.930632 3.542811 2.192364 1.088767 22 H 3.225221 2.131966 1.109693 2.177734 3.318377 23 H 3.705258 3.318451 2.177732 1.109692 2.131971 16 17 18 19 20 16 H 0.000000 17 H 2.451794 0.000000 18 H 4.302331 2.490800 0.000000 19 H 4.750683 4.124132 2.510212 0.000000 20 H 4.124092 4.750574 4.205158 2.267796 0.000000 21 H 2.490801 4.302331 5.019168 4.205242 2.510252 22 H 4.766575 4.140271 2.503175 1.767483 2.878245 23 H 4.140311 4.766680 4.205543 2.878164 1.767483 21 22 23 21 H 0.000000 22 H 4.205458 0.000000 23 H 2.503137 2.275366 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): 1.7601960 0.8288208 0.7984491 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 364.7486566792 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.556006208223E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 0.000228773 -0.000000032 -0.000053710 2 6 0.000563783 0.000000109 -0.000314198 3 6 0.000563770 -0.000000074 -0.000314200 4 1 0.000000792 0.000000009 -0.000024597 5 1 0.000056673 -0.000001098 -0.000032020 6 1 0.000056672 0.000001102 -0.000032020 7 1 0.000009690 -0.000000011 0.000019925 8 8 0.000543769 -0.000006167 -0.000252849 9 8 0.000543737 0.000006141 -0.000252845 10 6 -0.000422098 0.000000330 0.000216491 11 6 -0.000422409 -0.000000295 0.000216694 12 6 -0.000408217 0.000000529 0.000204280 13 6 -0.000330382 0.000000556 0.000147745 14 6 -0.000330533 -0.000000559 0.000147885 15 6 -0.000407747 -0.000000519 0.000204005 16 1 -0.000038551 0.000000240 0.000020175 17 1 -0.000038609 -0.000000238 0.000020209 18 1 -0.000036804 -0.000000205 0.000018994 19 1 -0.000026825 0.000000141 0.000004566 20 1 -0.000026858 -0.000000124 0.000004651 21 1 -0.000036724 0.000000198 0.000018946 22 1 -0.000020914 -0.000000683 0.000015948 23 1 -0.000020990 0.000000649 0.000015923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563783 RMS 0.000199857 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005744407 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 9.54152 # 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 2.466153 -0.000439 0.353344 2 6 0 1.094390 0.673178 -1.350697 3 6 0 1.094128 -0.672237 -1.351204 4 1 0 2.071829 -0.000752 1.378318 5 1 0 0.622872 1.450619 -1.909466 6 1 0 0.622294 -1.449073 -1.910547 7 1 0 3.557637 -0.000608 0.244888 8 8 0 1.936461 1.166836 -0.342040 9 8 0 1.936012 -1.166982 -0.342925 10 6 0 -0.812830 -0.731732 1.524834 11 6 0 -0.812470 0.730178 1.525624 12 6 0 -1.490855 1.420885 0.597421 13 6 0 -2.303278 0.772219 -0.483598 14 6 0 -2.303748 -0.770867 -0.484365 15 6 0 -1.491591 -1.421102 0.595911 16 1 0 -0.234632 -1.227159 2.301635 17 1 0 -0.234069 1.224480 2.302989 18 1 0 -1.490960 2.509495 0.578618 19 1 0 -3.350002 1.134960 -0.398270 20 1 0 -3.350682 -1.133057 -0.399260 21 1 0 -1.492240 -2.509691 0.575937 22 1 0 -1.941926 1.138609 -1.466802 23 1 0 -1.942749 -1.136497 -1.467980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288941 0.000000 3 C 2.288940 1.345415 0.000000 4 H 1.098209 2.976087 2.976085 0.000000 5 H 3.259380 1.067223 2.245051 3.874981 0.000000 6 H 3.259381 2.245052 1.067224 3.874974 2.899692 7 H 1.096859 3.011223 3.011224 1.868767 3.919202 8 O 1.458308 1.403628 2.260559 2.083559 2.064672 9 O 1.458308 2.260558 1.403626 2.083559 3.321177 10 C 3.557935 3.725579 3.451321 2.979438 4.314894 11 C 3.557725 3.451462 3.725322 2.979116 3.791976 12 C 4.211608 3.322307 3.854923 3.914533 3.279208 13 C 4.903565 3.507965 3.792303 4.817238 3.325008 14 C 4.903802 3.792512 3.508091 4.817504 3.940942 15 C 4.211990 3.855203 3.322348 3.915037 4.358285 16 H 3.548932 4.326328 3.926420 2.770622 5.063514 17 H 3.548625 3.926597 4.326057 2.770085 4.304679 18 H 4.691402 3.711920 4.531039 4.431064 3.432210 19 H 5.973417 4.568696 4.891251 5.817418 4.262286 20 H 5.973676 4.891461 4.568905 5.817690 4.974458 21 H 4.691990 4.531361 3.712062 4.431837 5.131762 22 H 4.903215 3.073975 3.536969 5.050057 2.621353 23 H 4.903699 3.537357 3.074378 5.050561 3.670216 6 7 8 9 10 6 H 0.000000 7 H 3.919208 0.000000 8 O 3.321179 2.082215 0.000000 9 O 2.064672 2.082214 2.333818 0.000000 10 C 3.791569 4.612351 3.827320 3.351731 0.000000 11 C 4.314505 4.612176 3.351934 3.826858 1.461910 12 C 4.357976 5.256633 3.562811 4.395989 2.439994 13 C 3.940722 5.956365 4.260417 4.663891 2.918408 14 C 3.325008 5.956588 4.664153 4.260573 2.502249 15 C 3.278967 5.256969 4.396443 3.562928 1.341210 16 H 4.304189 4.485080 4.175389 3.421844 1.087741 17 H 5.063115 4.484825 3.422090 4.174830 2.183405 18 H 5.131476 5.648037 3.794412 5.109781 3.443943 19 H 4.974268 7.029839 5.286858 5.765756 3.690544 20 H 4.262440 7.030095 5.765992 5.287104 3.209967 21 H 3.432021 5.648570 5.110335 3.794745 2.126767 22 H 3.669909 5.871362 4.038289 4.649436 3.704445 23 H 2.621643 5.871831 4.649877 4.038746 3.224513 11 12 13 14 15 11 C 0.000000 12 C 1.341210 0.000000 13 C 2.502250 1.499800 0.000000 14 C 2.918408 2.575817 1.543087 0.000000 15 C 2.439995 2.841987 2.575817 1.499800 0.000000 16 H 2.183405 3.390365 4.004290 3.500177 2.127687 17 H 1.087741 2.127687 3.500177 4.004289 3.390366 18 H 2.126768 1.088773 2.192326 3.542787 3.930635 19 H 3.210029 2.128282 1.111077 2.175830 3.312935 20 H 3.690439 3.312846 2.175832 1.111078 2.128275 21 H 3.443943 3.930634 3.542786 2.192326 1.088773 22 H 3.224454 2.131704 1.109732 2.177658 3.318087 23 H 3.704547 3.318175 2.177656 1.109731 2.131711 16 17 18 19 20 16 H 0.000000 17 H 2.451640 0.000000 18 H 4.302294 2.490883 0.000000 19 H 4.751276 4.124786 2.509920 0.000000 20 H 4.124737 4.751148 4.205116 2.268017 0.000000 21 H 2.490883 4.302295 5.019187 4.205215 2.509967 22 H 4.765797 4.139502 2.503286 1.767611 2.878316 23 H 4.139551 4.765922 4.205465 2.878221 1.767611 21 22 23 21 H 0.000000 22 H 4.205364 0.000000 23 H 2.503241 2.275106 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): 1.7572651 0.8213519 0.7921144 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 364.2341123081 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.557168207936E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 0.000205057 -0.000000026 -0.000052343 2 6 0.000492520 0.000000137 -0.000272140 3 6 0.000492500 -0.000000106 -0.000272136 4 1 0.000002566 0.000000008 -0.000021829 5 1 0.000049747 -0.000001092 -0.000027496 6 1 0.000049746 0.000001096 -0.000027497 7 1 0.000008445 -0.000000009 0.000015786 8 8 0.000471610 -0.000005575 -0.000217949 9 8 0.000471578 0.000005556 -0.000217939 10 6 -0.000369956 0.000000228 0.000189385 11 6 -0.000370279 -0.000000202 0.000189603 12 6 -0.000355497 0.000000432 0.000176854 13 6 -0.000288654 0.000000564 0.000128457 14 6 -0.000288886 -0.000000560 0.000128654 15 6 -0.000355046 -0.000000427 0.000176590 16 1 -0.000033802 0.000000192 0.000017601 17 1 -0.000033865 -0.000000191 0.000017637 18 1 -0.000031870 -0.000000189 0.000016319 19 1 -0.000023325 0.000000083 0.000004135 20 1 -0.000023373 -0.000000058 0.000004238 21 1 -0.000031791 0.000000182 0.000016271 22 1 -0.000018665 -0.000000591 0.000013913 23 1 -0.000018761 0.000000547 0.000013885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492520 RMS 0.000174180 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005928136 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 9.79945 # 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 2.471842 -0.000439 0.351927 2 6 0 1.107650 0.673182 -1.358151 3 6 0 1.107387 -0.672240 -1.358657 4 1 0 2.071604 -0.000751 1.374648 5 1 0 0.638347 1.450576 -1.918872 6 1 0 0.637767 -1.449028 -1.919953 7 1 0 3.563898 -0.000611 0.249622 8 8 0 1.946022 1.166826 -0.346450 9 8 0 1.945573 -1.166972 -0.347335 10 6 0 -0.822870 -0.731727 1.529930 11 6 0 -0.822519 0.730173 1.530727 12 6 0 -1.500454 1.420880 0.602212 13 6 0 -2.311115 0.772216 -0.480102 14 6 0 -2.311593 -0.770864 -0.480862 15 6 0 -1.501177 -1.421096 0.600694 16 1 0 -0.245545 -1.227083 2.307420 17 1 0 -0.245003 1.224406 2.308790 18 1 0 -1.501202 2.509503 0.583858 19 1 0 -3.357941 1.135069 -0.396852 20 1 0 -3.358631 -1.133153 -0.397802 21 1 0 -1.502455 -2.509699 0.581159 22 1 0 -1.947607 1.138482 -1.462599 23 1 0 -1.948470 -1.136384 -1.463777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288920 0.000000 3 C 2.288919 1.345422 0.000000 4 H 1.098247 2.975161 2.975159 0.000000 5 H 3.259398 1.067237 2.245036 3.873996 0.000000 6 H 3.259399 2.245036 1.067237 3.873989 2.899604 7 H 1.096838 3.011990 3.011991 1.868856 3.920097 8 O 1.458330 1.403600 2.260539 2.083551 2.064713 9 O 1.458330 2.260538 1.403598 2.083550 3.321164 10 C 3.574576 3.747224 3.474675 2.989384 4.334955 11 C 3.574378 3.474826 3.746978 2.989074 3.814819 12 C 4.226337 3.347279 3.876466 3.921389 3.306238 13 C 4.915887 3.531109 3.813721 4.821390 3.351053 14 C 4.916131 3.813939 3.531243 4.821661 3.962930 15 C 4.226704 3.876732 3.347305 3.921881 4.378616 16 H 3.565501 4.344946 3.946948 2.782649 5.080617 17 H 3.565221 3.947147 4.344697 2.782139 4.324879 18 H 4.705176 3.734914 4.549901 4.437529 3.458707 19 H 5.986352 4.591180 4.912290 5.823080 4.287937 20 H 5.986614 4.912513 4.591405 5.823347 4.996513 21 H 4.705738 4.550198 3.735026 4.438282 5.149462 22 H 4.911331 3.092250 3.552817 5.049938 2.644380 23 H 4.911854 3.553246 3.092692 5.050477 3.686610 6 7 8 9 10 6 H 0.000000 7 H 3.920103 0.000000 8 O 3.321165 2.082242 0.000000 9 O 2.064713 2.082242 2.333799 0.000000 10 C 3.814403 4.627899 3.846046 3.373105 0.000000 11 C 4.334576 4.627735 3.373319 3.845597 1.461901 12 C 4.378318 5.271870 3.583671 4.412904 2.439979 13 C 3.962701 5.970388 4.277476 4.679473 2.918381 14 C 3.351062 5.970619 4.679744 4.277639 2.502222 15 C 3.305983 5.272192 4.413344 3.583772 1.341198 16 H 4.324371 4.500069 4.192469 3.442722 1.087738 17 H 5.080236 4.499840 3.442993 4.191934 2.183348 18 H 5.149197 5.662829 3.814658 5.124827 3.443946 19 H 4.996306 7.044115 5.304298 5.781791 3.691071 20 H 4.288114 7.044375 5.782032 5.304552 3.210511 21 H 3.458488 5.663336 5.125358 3.814959 2.126778 22 H 3.686264 5.882680 4.050548 4.660020 3.703774 23 H 2.644705 5.883189 4.660501 4.051043 3.223819 11 12 13 14 15 11 C 0.000000 12 C 1.341198 0.000000 13 C 2.502223 1.499780 0.000000 14 C 2.918381 2.575798 1.543080 0.000000 15 C 2.439979 2.841976 2.575798 1.499780 0.000000 16 H 2.183347 3.390316 4.004255 3.500173 2.127715 17 H 1.087737 2.127714 3.500173 4.004255 3.390317 18 H 2.126778 1.088779 2.192291 3.542764 3.930636 19 H 3.210586 2.128397 1.111052 2.175887 3.313103 20 H 3.690945 3.312994 2.175889 1.111054 2.128389 21 H 3.443946 3.930635 3.542763 2.192291 1.088778 22 H 3.223746 2.131463 1.109769 2.177589 3.317818 23 H 3.703898 3.317925 2.177586 1.109768 2.131472 16 17 18 19 20 16 H 0.000000 17 H 2.451489 0.000000 18 H 4.302258 2.490964 0.000000 19 H 4.751828 4.125392 2.509650 0.000000 20 H 4.125331 4.751674 4.205074 2.268222 0.000000 21 H 2.490964 4.302258 5.019203 4.205195 2.509707 22 H 4.765077 4.138794 2.503390 1.767730 2.878386 23 H 4.138854 4.765227 4.205396 2.878270 1.767730 21 22 23 21 H 0.000000 22 H 4.205274 0.000000 23 H 2.503335 2.274866 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): 1.7544097 0.8139590 0.7858123 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 363.7225979135 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000372 0.000000 0.000184 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.558178518256E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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=3.94D-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=1.36D-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 0.000181555 -0.000000018 -0.000049360 2 6 0.000428155 0.000000158 -0.000234517 3 6 0.000428138 -0.000000129 -0.000234513 4 1 0.000003682 0.000000007 -0.000019370 5 1 0.000043507 -0.000001094 -0.000023454 6 1 0.000043503 0.000001096 -0.000023452 7 1 0.000007101 -0.000000007 0.000012529 8 8 0.000406616 -0.000005112 -0.000186945 9 8 0.000406575 0.000005099 -0.000186928 10 6 -0.000321838 0.000000138 0.000164336 11 6 -0.000322182 -0.000000119 0.000164573 12 6 -0.000307717 0.000000355 0.000152202 13 6 -0.000251030 0.000000556 0.000111304 14 6 -0.000251363 -0.000000543 0.000111571 15 6 -0.000307264 -0.000000353 0.000151936 16 1 -0.000029397 0.000000147 0.000015212 17 1 -0.000029467 -0.000000149 0.000015254 18 1 -0.000027440 -0.000000173 0.000013943 19 1 -0.000020182 0.000000039 0.000003765 20 1 -0.000020250 -0.000000006 0.000003892 21 1 -0.000027358 0.000000165 0.000013892 22 1 -0.000016613 -0.000000512 0.000012082 23 1 -0.000016732 0.000000456 0.000012048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428155 RMS 0.000150925 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006221480 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 10.05737 # 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 2.477645 -0.000440 0.350412 2 6 0 1.120938 0.673186 -1.365584 3 6 0 1.120675 -0.672243 -1.366090 4 1 0 2.071780 -0.000749 1.370949 5 1 0 0.653878 1.450537 -1.928260 6 1 0 0.653296 -1.448987 -1.929340 7 1 0 3.570218 -0.000615 0.253985 8 8 0 1.955542 1.166818 -0.350803 9 8 0 1.955092 -1.166964 -0.351688 10 6 0 -0.832933 -0.731723 1.535023 11 6 0 -0.832596 0.730169 1.535829 12 6 0 -1.510038 1.420874 0.606969 13 6 0 -2.318985 0.772212 -0.476602 14 6 0 -2.319477 -0.770862 -0.477352 15 6 0 -1.510746 -1.421091 0.605440 16 1 0 -0.256470 -1.227010 2.313191 17 1 0 -0.255957 1.224333 2.314581 18 1 0 -1.511377 2.509509 0.589026 19 1 0 -3.365907 1.135174 -0.395356 20 1 0 -3.366614 -1.133238 -0.396249 21 1 0 -1.512597 -2.509705 0.586304 22 1 0 -1.953409 1.138361 -1.458414 23 1 0 -1.954331 -1.136285 -1.459593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288901 0.000000 3 C 2.288901 1.345429 0.000000 4 H 1.098281 2.974374 2.974372 0.000000 5 H 3.259418 1.067251 2.245023 3.873171 0.000000 6 H 3.259419 2.245023 1.067251 3.873164 2.899524 7 H 1.096820 3.012637 3.012638 1.868937 3.920851 8 O 1.458350 1.403572 2.260521 2.083544 2.064751 9 O 1.458350 2.260520 1.403571 2.083544 3.321152 10 C 3.591379 3.768940 3.498083 2.999767 4.355134 11 C 3.591197 3.498248 3.768708 2.999470 3.837765 12 C 4.241175 3.372245 3.898045 3.928625 3.333286 13 C 4.928347 3.554317 3.835219 4.825944 3.377181 14 C 4.928602 3.835452 3.554466 4.826223 3.985045 15 C 4.241527 3.898295 3.372252 3.929106 4.399032 16 H 3.582228 4.363644 3.967544 2.795047 5.097833 17 H 3.581983 3.967772 4.363422 2.794570 4.345188 18 H 4.719012 3.757881 4.568777 4.444301 3.485180 19 H 5.999407 4.613735 4.933406 5.829116 4.313689 20 H 5.999674 4.933650 4.613986 5.829378 5.018695 21 H 4.719543 4.569045 3.757956 4.445029 5.167220 22 H 4.919651 3.110726 3.568866 5.050249 2.667612 23 H 4.920231 3.569357 3.111228 5.050840 3.703249 6 7 8 9 10 6 H 0.000000 7 H 3.920858 0.000000 8 O 3.321153 2.082270 0.000000 9 O 2.064751 2.082269 2.333782 0.000000 10 C 3.837338 4.643632 3.864763 3.394436 0.000000 11 C 4.354766 4.643483 3.394666 3.864328 1.461892 12 C 4.398748 5.287176 3.604458 4.429792 2.439965 13 C 3.984800 5.984458 4.294546 4.695076 2.918357 14 C 3.377203 5.984700 4.695360 4.294721 2.502198 15 C 3.333012 5.287482 4.430218 3.604540 1.341187 16 H 4.344654 4.515298 4.209546 3.463552 1.087734 17 H 5.097474 4.515104 3.463857 4.209041 2.183292 18 H 5.166979 5.677639 3.834792 5.139825 3.443949 19 H 5.018464 7.058434 5.321729 5.797825 3.691561 20 H 4.313901 7.058702 5.798074 5.321999 3.211006 21 H 3.484922 5.678113 5.140328 3.835055 2.126789 22 H 3.702844 5.894068 4.062944 4.670733 3.703154 23 H 2.667989 5.894637 4.671274 4.063494 3.223186 11 12 13 14 15 11 C 0.000000 12 C 1.341187 0.000000 13 C 2.502199 1.499761 0.000000 14 C 2.918356 2.575781 1.543074 0.000000 15 C 2.439966 2.841966 2.575781 1.499761 0.000000 16 H 2.183292 3.390269 4.004224 3.500171 2.127743 17 H 1.087734 2.127742 3.500171 4.004223 3.390269 18 H 2.126789 1.088784 2.192258 3.542742 3.930635 19 H 3.211101 2.128504 1.111029 2.175939 3.313262 20 H 3.691403 3.313127 2.175942 1.111031 2.128493 21 H 3.443948 3.930634 3.542741 2.192258 1.088783 22 H 3.223094 2.131243 1.109805 2.177526 3.317566 23 H 3.703308 3.317700 2.177523 1.109803 2.131254 16 17 18 19 20 16 H 0.000000 17 H 2.451344 0.000000 18 H 4.302223 2.491043 0.000000 19 H 4.752341 4.125954 2.509400 0.000000 20 H 4.125876 4.752149 4.205030 2.268412 0.000000 21 H 2.491044 4.302223 5.019215 4.205182 2.509472 22 H 4.764409 4.138143 2.503488 1.767838 2.878455 23 H 4.138220 4.764596 4.205337 2.878310 1.767838 21 22 23 21 H 0.000000 22 H 4.205184 0.000000 23 H 2.503419 2.274646 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): 1.7516288 0.8066439 0.7795459 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 363.2142857159 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.559051601207E-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=1.05D-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=6.15D-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 0.000158639 -0.000000011 -0.000045261 2 6 0.000370221 0.000000176 -0.000200939 3 6 0.000370200 -0.000000148 -0.000200929 4 1 0.000004292 0.000000007 -0.000017210 5 1 0.000037905 -0.000001108 -0.000019844 6 1 0.000037900 0.000001108 -0.000019841 7 1 0.000005687 -0.000000006 0.000009986 8 8 0.000348157 -0.000004763 -0.000159408 9 8 0.000348101 0.000004757 -0.000159380 10 6 -0.000277609 0.000000068 0.000141292 11 6 -0.000277998 -0.000000059 0.000141565 12 6 -0.000264544 0.000000296 0.000130101 13 6 -0.000217181 0.000000537 0.000096066 14 6 -0.000217642 -0.000000514 0.000096425 15 6 -0.000264074 -0.000000298 0.000129825 16 1 -0.000025327 0.000000107 0.000013010 17 1 -0.000025410 -0.000000110 0.000013057 18 1 -0.000023470 -0.000000156 0.000011837 19 1 -0.000017369 0.000000008 0.000003442 20 1 -0.000017464 0.000000036 0.000003603 21 1 -0.000023381 0.000000146 0.000011780 22 1 -0.000014739 -0.000000447 0.000010434 23 1 -0.000014892 0.000000374 0.000010391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370221 RMS 0.000129918 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006658325 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 10.31529 # 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 2.483527 -0.000440 0.348829 2 6 0 1.134270 0.673190 -1.373008 3 6 0 1.134005 -0.672246 -1.373514 4 1 0 2.072267 -0.000746 1.367236 5 1 0 0.669490 1.450502 -1.937651 6 1 0 0.668904 -1.448950 -1.938729 7 1 0 3.576570 -0.000619 0.258061 8 8 0 1.965017 1.166811 -0.355100 9 8 0 1.964565 -1.166957 -0.355984 10 6 0 -0.843000 -0.731718 1.540098 11 6 0 -0.842678 0.730165 1.540915 12 6 0 -1.519604 1.420869 0.611691 13 6 0 -2.326901 0.772209 -0.473088 14 6 0 -2.327414 -0.770859 -0.473821 15 6 0 -1.520294 -1.421086 0.610150 16 1 0 -0.267374 -1.226940 2.318923 17 1 0 -0.266900 1.224263 2.320341 18 1 0 -1.521485 2.509514 0.594122 19 1 0 -3.373910 1.135277 -0.393762 20 1 0 -3.374644 -1.133310 -0.394568 21 1 0 -1.522662 -2.509710 0.591371 22 1 0 -1.959353 1.138244 -1.454244 23 1 0 -1.960365 -1.136200 -1.455420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288885 0.000000 3 C 2.288885 1.345436 0.000000 4 H 1.098311 2.973713 2.973711 0.000000 5 H 3.259441 1.067265 2.245013 3.872491 0.000000 6 H 3.259441 2.245013 1.067266 3.872483 2.899452 7 H 1.096806 3.013177 3.013178 1.869009 3.921482 8 O 1.458370 1.403545 2.260504 2.083539 2.064785 9 O 1.458370 2.260503 1.403544 2.083539 3.321142 10 C 3.608278 3.790719 3.521536 3.010479 4.375437 11 C 3.608115 3.521721 3.790505 3.010200 3.860824 12 C 4.256087 3.397219 3.919669 3.936163 3.360380 13 C 4.940926 3.577620 3.856823 4.830831 3.403437 14 C 4.941199 3.857080 3.577792 4.831124 4.007327 15 C 4.256419 3.919900 3.397203 3.936628 4.419554 16 H 3.599031 4.382403 3.988187 2.807700 5.115157 17 H 3.598834 3.988456 4.382219 2.807269 4.365604 18 H 4.732881 3.780836 4.587681 4.451311 3.511659 19 H 6.012558 4.636392 4.954629 5.835453 4.339589 20 H 6.012836 4.954906 4.636683 5.835709 5.041052 21 H 4.733372 4.587910 3.780863 4.452009 5.185051 22 H 4.928169 3.129436 3.585143 5.050941 2.691096 23 H 4.928837 3.585728 3.130030 5.051610 3.720175 6 7 8 9 10 6 H 0.000000 7 H 3.921488 0.000000 8 O 3.321143 2.082297 0.000000 9 O 2.064786 2.082296 2.333769 0.000000 10 C 3.860377 4.659477 3.883446 3.415696 0.000000 11 C 4.375083 4.659347 3.415946 3.883029 1.461884 12 C 4.419284 5.302516 3.625165 4.446648 2.439952 13 C 4.007056 5.998567 4.311635 4.710707 2.918335 14 C 3.403481 5.998829 4.711011 4.311828 2.502177 15 C 3.360082 5.302803 4.447057 3.625223 1.341178 16 H 4.365032 4.530664 4.226584 3.484290 1.087731 17 H 5.114829 4.530518 3.484643 4.226119 2.183239 18 H 5.184841 5.692440 3.854812 5.154774 3.443951 19 H 5.040783 7.072786 5.339160 5.813865 3.692017 20 H 4.339855 7.073068 5.814129 5.339455 3.211454 21 H 3.511350 5.692873 5.155242 3.855025 2.126800 22 H 3.719682 5.905543 4.075489 4.681587 3.702579 23 H 2.691553 5.906201 4.682220 4.076123 3.222614 11 12 13 14 15 11 C 0.000000 12 C 1.341179 0.000000 13 C 2.502178 1.499744 0.000000 14 C 2.918335 2.575765 1.543069 0.000000 15 C 2.439953 2.841956 2.575765 1.499744 0.000000 16 H 2.183239 3.390224 4.004195 3.500171 2.127771 17 H 1.087730 2.127770 3.500171 4.004194 3.390225 18 H 2.126800 1.088788 2.192227 3.542721 3.930634 19 H 3.211577 2.128602 1.111008 2.175987 3.313416 20 H 3.691814 3.313240 2.175991 1.111010 2.128588 21 H 3.443951 3.930633 3.542720 2.192227 1.088788 22 H 3.222494 2.131043 1.109838 2.177469 3.317328 23 H 3.702778 3.317502 2.177464 1.109836 2.131057 16 17 18 19 20 16 H 0.000000 17 H 2.451204 0.000000 18 H 4.302188 2.491121 0.000000 19 H 4.752820 4.126473 2.509168 0.000000 20 H 4.126370 4.752574 4.204982 2.268587 0.000000 21 H 2.491121 4.302189 5.019225 4.205179 2.509261 22 H 4.763788 4.137546 2.503580 1.767937 2.878527 23 H 4.137647 4.764030 4.205291 2.878339 1.767937 21 22 23 21 H 0.000000 22 H 4.205093 0.000000 23 H 2.503491 2.274444 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): 1.7489212 0.7994084 0.7733182 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 362.7093472054 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.559800879334E-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=1.06D-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 0.000136588 -0.000000006 -0.000040447 2 6 0.000318268 0.000000191 -0.000171047 3 6 0.000318227 -0.000000160 -0.000171019 4 1 0.000004522 0.000000008 -0.000015336 5 1 0.000032902 -0.000001135 -0.000016623 6 1 0.000032896 0.000001134 -0.000016621 7 1 0.000004227 -0.000000005 0.000008014 8 8 0.000295663 -0.000004519 -0.000134975 9 8 0.000295592 0.000004523 -0.000134933 10 6 -0.000237133 0.000000013 0.000120199 11 6 -0.000237591 -0.000000012 0.000120526 12 6 -0.000225670 0.000000252 0.000110358 13 6 -0.000186793 0.000000506 0.000082537 14 6 -0.000187432 -0.000000466 0.000083023 15 6 -0.000225148 -0.000000262 0.000110053 16 1 -0.000021581 0.000000070 0.000010990 17 1 -0.000021682 -0.000000077 0.000011047 18 1 -0.000019926 -0.000000140 0.000009976 19 1 -0.000014860 -0.000000009 0.000003155 20 1 -0.000014992 0.000000067 0.000003365 21 1 -0.000019825 0.000000127 0.000009912 22 1 -0.000013026 -0.000000393 0.000008951 23 1 -0.000013227 0.000000296 0.000008893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318268 RMS 0.000110997 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007286420 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 10.57321 # 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 2.489447 -0.000441 0.347208 2 6 0 1.147662 0.673195 -1.380440 3 6 0 1.147395 -0.672248 -1.380944 4 1 0 2.072971 -0.000743 1.363522 5 1 0 0.685216 1.450471 -1.947072 6 1 0 0.684625 -1.448916 -1.948147 7 1 0 3.582921 -0.000622 0.261938 8 8 0 1.974443 1.166805 -0.359339 9 8 0 1.973988 -1.166951 -0.360221 10 6 0 -0.853042 -0.731715 1.545136 11 6 0 -0.852744 0.730161 1.545970 12 6 0 -1.529150 1.420864 0.616377 13 6 0 -2.334875 0.772207 -0.469549 14 6 0 -2.335423 -0.770857 -0.470256 15 6 0 -1.529815 -1.421082 0.614819 16 1 0 -0.278212 -1.226873 2.324584 17 1 0 -0.277796 1.224196 2.326044 18 1 0 -1.531528 2.509518 0.599151 19 1 0 -3.381961 1.135383 -0.392049 20 1 0 -3.382741 -1.133366 -0.392721 21 1 0 -1.532647 -2.509714 0.596357 22 1 0 -1.965459 1.138126 -1.450082 23 1 0 -1.966613 -1.136133 -1.451253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288872 0.000000 3 C 2.288872 1.345443 0.000000 4 H 1.098338 2.973165 2.973163 0.000000 5 H 3.259465 1.067280 2.245005 3.871939 0.000000 6 H 3.259466 2.245005 1.067281 3.871932 2.899386 7 H 1.096794 3.013623 3.013624 1.869074 3.922001 8 O 1.458389 1.403519 2.260487 2.083537 2.064817 9 O 1.458390 2.260486 1.403518 2.083537 3.321134 10 C 3.625193 3.812556 3.545029 3.021399 4.395872 11 C 3.625058 3.545242 3.812366 3.021145 3.884007 12 C 4.271028 3.422223 3.941358 3.943915 3.387560 13 C 4.953600 3.601054 3.878569 4.835980 3.429878 14 C 4.953903 3.878866 3.601264 4.836295 4.029832 15 C 4.271335 3.941565 3.422174 3.944361 4.440209 16 H 3.615811 4.401202 4.008853 2.820478 5.132583 17 H 3.615682 4.009184 4.401071 2.820112 4.386127 18 H 4.746747 3.803803 4.606630 4.458485 3.538189 19 H 6.025780 4.659187 4.975994 5.842011 4.365697 20 H 6.026077 4.976324 4.659544 5.842261 5.063644 21 H 4.747184 4.606808 3.803764 4.459142 5.202980 22 H 4.936878 3.148417 3.601679 5.051960 2.714891 23 H 4.937684 3.602414 3.149155 5.052752 3.737452 6 7 8 9 10 6 H 0.000000 7 H 3.922008 0.000000 8 O 3.321135 2.082324 0.000000 9 O 2.064817 2.082323 2.333757 0.000000 10 C 3.883532 4.675346 3.902060 3.436846 0.000000 11 C 4.395536 4.675244 3.437128 3.901668 1.461876 12 C 4.439957 5.317849 3.645783 4.463464 2.439941 13 C 4.029518 6.012707 4.328750 4.726371 2.918316 14 C 3.429958 6.013000 4.726710 4.328975 2.502158 15 C 3.387228 5.318111 4.463851 3.645809 1.341171 16 H 4.385498 4.546048 4.243536 3.504878 1.087727 17 H 5.132298 4.545971 3.505304 4.243128 2.183188 18 H 5.202812 5.707198 3.874715 5.169668 3.443955 19 H 5.063315 7.087157 5.356597 5.829918 3.692448 20 H 4.366050 7.087463 5.830208 5.356933 3.211852 21 H 3.537808 5.707574 5.170089 3.874859 2.126811 22 H 3.736816 5.917117 4.088199 4.692592 3.702041 23 H 2.715473 5.917916 4.693370 4.088965 3.222103 11 12 13 14 15 11 C 0.000000 12 C 1.341171 0.000000 13 C 2.502159 1.499728 0.000000 14 C 2.918315 2.575750 1.543064 0.000000 15 C 2.439941 2.841946 2.575750 1.499728 0.000000 16 H 2.183188 3.390182 4.004168 3.500172 2.127798 17 H 1.087727 2.127798 3.500172 4.004167 3.390182 18 H 2.126811 1.088793 2.192198 3.542702 3.930631 19 H 3.212019 2.128693 1.110988 2.176030 3.313569 20 H 3.692173 3.313332 2.176036 1.110990 2.128674 21 H 3.443954 3.930630 3.542701 2.192199 1.088792 22 H 3.221941 2.130859 1.109870 2.177418 3.317099 23 H 3.702311 3.317334 2.177411 1.109867 2.130879 16 17 18 19 20 16 H 0.000000 17 H 2.451070 0.000000 18 H 4.302156 2.491196 0.000000 19 H 4.753274 4.126955 2.508949 0.000000 20 H 4.126814 4.752942 4.204925 2.268748 0.000000 21 H 2.491196 4.302156 5.019232 4.205192 2.509075 22 H 4.763206 4.136996 2.503671 1.768028 2.878607 23 H 4.137134 4.763531 4.205261 2.878352 1.768027 21 22 23 21 H 0.000000 22 H 4.204993 0.000000 23 H 2.503549 2.274259 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): 1.7462862 0.7922545 0.7671324 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 362.2079700627 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.560438818633E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=6.22D-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 0.000115609 0.000000003 -0.000035244 2 6 0.000271857 0.000000211 -0.000144488 3 6 0.000271809 -0.000000174 -0.000144454 4 1 0.000004472 0.000000008 -0.000013740 5 1 0.000028465 -0.000001181 -0.000013750 6 1 0.000028454 0.000001178 -0.000013745 7 1 0.000002731 -0.000000005 0.000006502 8 8 0.000248629 -0.000004385 -0.000113354 9 8 0.000248519 0.000004398 -0.000113284 10 6 -0.000200250 -0.000000025 0.000100991 11 6 -0.000200826 0.000000014 0.000101410 12 6 -0.000190801 0.000000226 0.000092792 13 6 -0.000159555 0.000000464 0.000070527 14 6 -0.000160460 -0.000000403 0.000071207 15 6 -0.000190184 -0.000000244 0.000092435 16 1 -0.000018146 0.000000037 0.000009150 17 1 -0.000018278 -0.000000048 0.000009223 18 1 -0.000016775 -0.000000124 0.000008342 19 1 -0.000012624 -0.000000013 0.000002888 20 1 -0.000012816 0.000000092 0.000003174 21 1 -0.000016652 0.000000107 0.000008262 22 1 -0.000011452 -0.000000353 0.000007620 23 1 -0.000011727 0.000000217 0.000007537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271857 RMS 0.000094012 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008182845 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 10.83113 # 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 2.495355 -0.000440 0.345586 2 6 0 1.161140 0.673199 -1.387899 3 6 0 1.160870 -0.672251 -1.388400 4 1 0 2.073779 -0.000739 1.359820 5 1 0 0.701102 1.450443 -1.956560 6 1 0 0.700500 -1.448885 -1.957628 7 1 0 3.589228 -0.000627 0.265717 8 8 0 1.983810 1.166801 -0.363514 9 8 0 1.983350 -1.166946 -0.364393 10 6 0 -0.863026 -0.731712 1.550115 11 6 0 -0.862765 0.730157 1.550975 12 6 0 -1.538672 1.420859 0.621028 13 6 0 -2.342921 0.772204 -0.465974 14 6 0 -2.343531 -0.770856 -0.466635 15 6 0 -1.539302 -1.421078 0.619444 16 1 0 -0.288928 -1.226811 2.330135 17 1 0 -0.288605 1.224131 2.331663 18 1 0 -1.541512 2.509520 0.604116 19 1 0 -3.390072 1.135499 -0.390199 20 1 0 -3.390931 -1.133397 -0.390647 21 1 0 -1.542541 -2.509717 0.601257 22 1 0 -1.971744 1.137997 -1.445922 23 1 0 -1.973136 -1.136091 -1.447083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288862 0.000000 3 C 2.288862 1.345450 0.000000 4 H 1.098361 2.972720 2.972717 0.000000 5 H 3.259491 1.067295 2.244999 3.871505 0.000000 6 H 3.259492 2.244999 1.067296 3.871497 2.899328 7 H 1.096785 3.013984 3.013985 1.869130 3.922422 8 O 1.458408 1.403493 2.260472 2.083537 2.064846 9 O 1.458408 2.260471 1.403492 2.083537 3.321127 10 C 3.642028 3.834442 3.568551 3.032385 4.416454 11 C 3.641936 3.568811 3.834289 3.032167 3.907339 12 C 4.285946 3.447284 3.963135 3.951779 3.414883 13 C 4.966339 3.624664 3.900496 4.841302 3.456578 14 C 4.966694 3.900863 3.624941 4.841657 4.052632 15 C 4.286218 3.963307 3.447188 3.952199 4.461035 16 H 3.632444 4.420013 4.029511 2.833223 5.150107 17 H 3.632425 4.029941 4.419967 2.832957 4.406766 18 H 4.760571 3.826816 4.625652 4.465738 3.564831 19 H 6.039039 4.682164 4.997543 5.848699 4.392082 20 H 6.039370 4.997965 4.682634 5.848941 5.086556 21 H 4.760929 4.625753 3.826676 4.466337 5.221037 22 H 4.945758 3.167707 3.618505 5.053234 2.739065 23 H 4.946794 3.619491 3.168688 5.054231 3.755166 6 7 8 9 10 6 H 0.000000 7 H 3.922430 0.000000 8 O 3.321128 2.082351 0.000000 9 O 2.064847 2.082350 2.333747 0.000000 10 C 3.906816 4.691133 3.920562 3.457835 0.000000 11 C 4.416143 4.691074 3.458167 3.920204 1.461870 12 C 4.460806 5.333126 3.666300 4.480226 2.439931 13 C 4.052244 6.026859 4.345896 4.742072 2.918298 14 C 3.456719 6.027206 4.742470 4.346175 2.502140 15 C 3.414497 5.333350 4.480585 3.666278 1.341164 16 H 4.406041 4.561299 4.260336 3.525239 1.087724 17 H 5.149889 4.561333 3.525782 4.260017 2.183140 18 H 5.220931 5.721875 3.894496 5.184502 3.443958 19 H 5.086124 7.101524 5.374040 5.845989 3.692866 20 H 4.392582 7.101874 5.846323 5.374450 3.212197 21 H 3.564337 5.722165 5.184855 3.894537 2.126822 22 H 3.754290 5.928793 4.101079 4.703748 3.701528 23 H 2.739859 5.929828 4.704770 4.102067 3.221655 11 12 13 14 15 11 C 0.000000 12 C 1.341164 0.000000 13 C 2.502142 1.499714 0.000000 14 C 2.918297 2.575737 1.543060 0.000000 15 C 2.439931 2.841937 2.575737 1.499714 0.000000 16 H 2.183140 3.390142 4.004144 3.500173 2.127825 17 H 1.087723 2.127825 3.500174 4.004143 3.390142 18 H 2.126823 1.088797 2.192171 3.542684 3.930628 19 H 3.212436 2.128777 1.110969 2.176070 3.313731 20 H 3.692473 3.313393 2.176078 1.110972 2.128750 21 H 3.443958 3.930627 3.542682 2.192172 1.088796 22 H 3.221423 2.130692 1.109899 2.177372 3.316867 23 H 3.701913 3.317203 2.177363 1.109895 2.130719 16 17 18 19 20 16 H 0.000000 17 H 2.450943 0.000000 18 H 4.302125 2.491268 0.000000 19 H 4.753716 4.127406 2.508739 0.000000 20 H 4.127203 4.753245 4.204849 2.268896 0.000000 21 H 2.491267 4.302125 5.019238 4.205230 2.508919 22 H 4.762646 4.136487 2.503764 1.768110 2.878703 23 H 4.136685 4.763110 4.205258 2.878339 1.768109 21 22 23 21 H 0.000000 22 H 4.204876 0.000000 23 H 2.503589 2.274089 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): 1.7437228 0.7851849 0.7609922 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 361.7103854452 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000361 0.000000 0.000169 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.560977004698E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=1.04D-05 Max=9.73D-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=1.31D-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 0.000095823 0.000000010 -0.000029903 2 6 0.000230618 0.000000233 -0.000120965 3 6 0.000230540 -0.000000187 -0.000120906 4 1 0.000004230 0.000000011 -0.000012430 5 1 0.000024557 -0.000001253 -0.000011176 6 1 0.000024542 0.000001245 -0.000011172 7 1 0.000001194 -0.000000005 0.000005356 8 8 0.000206585 -0.000004356 -0.000094295 9 8 0.000206419 0.000004390 -0.000094189 10 6 -0.000166791 -0.000000052 0.000083597 11 6 -0.000167572 0.000000025 0.000084167 12 6 -0.000159678 0.000000217 0.000077253 13 6 -0.000135154 0.000000419 0.000059847 14 6 -0.000136493 -0.000000324 0.000060846 15 6 -0.000158875 -0.000000247 0.000076789 16 1 -0.000015004 0.000000005 0.000007484 17 1 -0.000015190 -0.000000023 0.000007584 18 1 -0.000013987 -0.000000109 0.000006915 19 1 -0.000010632 -0.000000001 0.000002623 20 1 -0.000010921 0.000000116 0.000003034 21 1 -0.000013825 0.000000085 0.000006808 22 1 -0.000009994 -0.000000330 0.000006428 23 1 -0.000010390 0.000000131 0.000006305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230618 RMS 0.000078828 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009478701 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 11.08906 # 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 2.501187 -0.000440 0.344009 2 6 0 1.174737 0.673205 -1.395414 3 6 0 1.174460 -0.672253 -1.395910 4 1 0 2.074556 -0.000731 1.356149 5 1 0 0.717211 1.450419 -1.966166 6 1 0 0.716590 -1.448856 -1.967221 7 1 0 3.595433 -0.000634 0.269518 8 8 0 1.993105 1.166798 -0.367619 9 8 0 1.992634 -1.166941 -0.368491 10 6 0 -0.872907 -0.731711 1.555002 11 6 0 -0.872708 0.730152 1.555909 12 6 0 -1.548169 1.420853 0.625645 13 6 0 -2.351050 0.772202 -0.462351 14 6 0 -2.351772 -0.770854 -0.462931 15 6 0 -1.548740 -1.421074 0.624017 16 1 0 -0.299444 -1.226753 2.335521 17 1 0 -0.299282 1.224069 2.337167 18 1 0 -1.551446 2.509521 0.609029 19 1 0 -3.398248 1.135644 -0.388208 20 1 0 -3.399253 -1.133388 -0.388254 21 1 0 -1.552327 -2.509720 0.606060 22 1 0 -1.978211 1.137841 -1.441758 23 1 0 -1.980031 -1.136091 -1.442899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288855 0.000000 3 C 2.288855 1.345457 0.000000 4 H 1.098381 2.972366 2.972363 0.000000 5 H 3.259520 1.067310 2.244995 3.871175 0.000000 6 H 3.259521 2.244995 1.067311 3.871166 2.899276 7 H 1.096779 3.014270 3.014272 1.869181 3.922754 8 O 1.458426 1.403468 2.260458 2.083539 2.064872 9 O 1.458427 2.260457 1.403466 2.083540 3.321122 10 C 3.658657 3.856370 3.592093 3.043257 4.437205 11 C 3.658638 3.592434 3.856278 3.043100 3.930857 12 C 4.300776 3.472445 3.985033 3.959630 3.442427 13 C 4.979096 3.648504 3.922653 4.846685 3.483628 14 C 4.979548 3.923148 3.648902 4.847114 4.075834 15 C 4.300990 3.985151 3.472270 3.960008 4.482081 16 H 3.648767 4.438797 4.050116 2.845729 5.167722 17 H 3.648935 4.050721 4.438898 2.845635 4.427546 18 H 4.774304 3.849925 4.644786 4.472968 3.591675 19 H 6.052286 4.705370 5.019324 5.855400 4.418827 20 H 6.052683 5.019913 4.706045 5.855632 5.109906 21 H 4.774530 4.644759 3.849615 4.473470 5.239260 22 H 4.954761 3.187337 3.635640 5.054656 2.763694 23 H 4.956214 3.637082 3.188757 5.056025 3.773454 6 7 8 9 10 6 H 0.000000 7 H 3.922765 0.000000 8 O 3.321123 2.082378 0.000000 9 O 2.064873 2.082377 2.333740 0.000000 10 C 3.930249 4.706698 3.938888 3.478589 0.000000 11 C 4.436935 4.706712 3.479009 3.938587 1.461864 12 C 4.481888 5.348280 3.686698 4.496918 2.439921 13 C 4.075310 6.040991 4.363068 4.757802 2.918283 14 C 3.483880 6.041438 4.758312 4.363447 2.502125 15 C 3.441948 5.348443 4.497232 3.686596 1.341159 16 H 4.426651 4.576222 4.276895 3.545262 1.087720 17 H 5.167618 4.576448 3.546010 4.276727 2.183095 18 H 5.239256 5.736420 3.914152 5.199272 3.443961 19 H 5.109287 7.115849 5.391482 5.862073 3.693295 20 H 4.419595 7.116279 5.862491 5.392028 3.212478 21 H 3.590988 5.736568 5.199512 3.914020 2.126833 22 H 3.772144 5.940547 4.114117 4.715033 3.701013 23 H 2.764870 5.942006 4.716496 4.115504 3.221282 11 12 13 14 15 11 C 0.000000 12 C 1.341159 0.000000 13 C 2.502127 1.499701 0.000000 14 C 2.918281 2.575724 1.543056 0.000000 15 C 2.439922 2.841927 2.575724 1.499700 0.000000 16 H 2.183095 3.390104 4.004122 3.500175 2.127850 17 H 1.087720 2.127851 3.500177 4.004120 3.390105 18 H 2.126834 1.088800 2.192146 3.542666 3.930625 19 H 3.212844 2.128857 1.110950 2.176105 3.313923 20 H 3.692693 3.313404 2.176118 1.110956 2.128815 21 H 3.443961 3.930624 3.542664 2.192147 1.088800 22 H 3.220925 2.130537 1.109928 2.177331 3.316612 23 H 3.701605 3.317128 2.177317 1.109921 2.130579 16 17 18 19 20 16 H 0.000000 17 H 2.450823 0.000000 18 H 4.302096 2.491337 0.000000 19 H 4.754178 4.127841 2.508525 0.000000 20 H 4.127527 4.753456 4.204730 2.269033 0.000000 21 H 2.491336 4.302096 5.019242 4.205315 2.508801 22 H 4.762079 4.136001 2.503870 1.768185 2.878839 23 H 4.136308 4.762790 4.205304 2.878279 1.768183 21 22 23 21 H 0.000000 22 H 4.204716 0.000000 23 H 2.503601 2.273933 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): 1.7412293 0.7782034 0.7549029 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 361.2169143904 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000360 0.000000 0.000167 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.561426217309E-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=1.10D-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= 39 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 0.000077287 0.000000026 -0.000024633 2 6 0.000194196 0.000000266 -0.000100179 3 6 0.000194074 -0.000000198 -0.000100079 4 1 0.000003867 0.000000014 -0.000011426 5 1 0.000021160 -0.000001362 -0.000008857 6 1 0.000021136 0.000001345 -0.000008852 7 1 -0.000000411 -0.000000004 0.000004505 8 8 0.000169112 -0.000004460 -0.000077611 9 8 0.000168841 0.000004520 -0.000077443 10 6 -0.000136561 -0.000000061 0.000067922 11 6 -0.000137728 0.000000009 0.000068784 12 6 -0.000132065 0.000000222 0.000063601 13 6 -0.000113249 0.000000377 0.000050296 14 6 -0.000115362 -0.000000217 0.000051860 15 6 -0.000130912 -0.000000277 0.000062939 16 1 -0.000012139 -0.000000025 0.000005985 17 1 -0.000012417 -0.000000005 0.000006133 18 1 -0.000011544 -0.000000098 0.000005684 19 1 -0.000008838 0.000000032 0.000002326 20 1 -0.000009299 0.000000147 0.000002963 21 1 -0.000011306 0.000000060 0.000005527 22 1 -0.000008614 -0.000000338 0.000005377 23 1 -0.000009229 0.000000026 0.000005177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194196 RMS 0.000065319 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011405070 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 11.34698 # 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 2.506855 -0.000437 0.342533 2 6 0 1.188499 0.673211 -1.403025 3 6 0 1.188209 -0.672253 -1.403512 4 1 0 2.075120 -0.000717 1.352527 5 1 0 0.733632 1.450401 -1.975962 6 1 0 0.732974 -1.448829 -1.976991 7 1 0 3.601455 -0.000643 0.273497 8 8 0 2.002303 1.166798 -0.371644 9 8 0 2.001814 -1.166936 -0.372501 10 6 0 -0.882617 -0.731712 1.559757 11 6 0 -0.882538 0.730146 1.560753 12 6 0 -1.557641 1.420846 0.630234 13 6 0 -2.359259 0.772199 -0.458678 14 6 0 -2.360205 -0.770854 -0.459094 15 6 0 -1.558104 -1.421072 0.628524 16 1 0 -0.309637 -1.226703 2.340657 17 1 0 -0.309787 1.224009 2.342534 18 1 0 -1.561357 2.509521 0.613917 19 1 0 -3.406472 1.135862 -0.386123 20 1 0 -3.407770 -1.133296 -0.385373 21 1 0 -1.561957 -2.509723 0.610737 22 1 0 -1.984803 1.137614 -1.437583 23 1 0 -1.987475 -1.136174 -1.438681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288850 0.000000 3 C 2.288850 1.345464 0.000000 4 H 1.098400 2.972094 2.972091 0.000000 5 H 3.259550 1.067326 2.244994 3.870939 0.000000 6 H 3.259552 2.244993 1.067327 3.870927 2.899229 7 H 1.096775 3.014492 3.014494 1.869225 3.923009 8 O 1.458444 1.403443 2.260444 2.083544 2.064896 9 O 1.458444 2.260443 1.403441 2.083546 3.321118 10 C 3.674903 3.878325 3.615635 3.053770 4.458159 11 C 3.675023 3.616132 3.878348 3.053729 3.954633 12 C 4.315431 3.497768 4.007103 3.967304 3.470312 13 C 4.991790 3.672625 3.945083 4.851967 3.511137 14 C 4.992436 3.945836 3.673266 4.852545 4.099596 15 C 4.315540 4.007123 3.497447 3.967608 4.503416 16 H 3.664539 4.457492 4.070596 2.857710 5.185411 17 H 3.665071 4.071541 4.457876 2.857945 4.448526 18 H 4.787889 3.873215 4.664098 4.480045 3.618865 19 H 6.065439 4.728836 5.041374 5.861960 4.446008 20 H 6.065971 5.042298 4.729925 5.862177 5.133875 21 H 4.787868 4.663830 3.872584 4.480368 5.257691 22 H 4.963765 3.207289 3.653051 5.056035 2.788830 23 H 4.966047 3.655401 3.209583 5.058141 3.792553 6 7 8 9 10 6 H 0.000000 7 H 3.923024 0.000000 8 O 3.321120 2.082405 0.000000 9 O 2.064898 2.082404 2.333734 0.000000 10 C 3.953856 4.721846 3.956945 3.498997 0.000000 11 C 4.457964 4.721999 3.499590 3.956751 1.461859 12 C 4.503285 5.363223 3.706954 4.513514 2.439913 13 C 4.098798 6.055037 4.380241 4.773534 2.918270 14 C 3.511612 6.055683 4.774266 4.380820 2.502110 15 C 3.469657 5.363274 4.513746 3.706704 1.341154 16 H 4.447298 4.590535 4.293074 3.564772 1.087716 17 H 5.185529 4.591133 3.565922 4.293196 2.183053 18 H 5.257879 5.750777 3.933689 5.213976 3.443965 19 H 5.132885 7.130062 5.408883 5.878148 3.693795 20 H 4.447311 7.130655 5.878734 5.409704 3.212662 21 H 3.617809 5.750655 5.214003 3.933229 2.126844 22 H 3.790377 5.952285 4.127238 4.726358 3.700438 23 H 2.790766 5.954588 4.728697 4.129420 3.221014 11 12 13 14 15 11 C 0.000000 12 C 1.341154 0.000000 13 C 2.502114 1.499688 0.000000 14 C 2.918267 2.575712 1.543053 0.000000 15 C 2.439914 2.841918 2.575712 1.499687 0.000000 16 H 2.183054 3.390070 4.004102 3.500176 2.127875 17 H 1.087716 2.127875 3.500180 4.004099 3.390071 18 H 2.126845 1.088804 2.192122 3.542650 3.930621 19 H 3.213280 2.128937 1.110932 2.176135 3.314194 20 H 3.692779 3.313318 2.176157 1.110942 2.128865 21 H 3.443965 3.930619 3.542647 2.192123 1.088803 22 H 3.220409 2.130389 1.109955 2.177296 3.316285 23 H 3.701438 3.317156 2.177273 1.109945 2.130461 16 17 18 19 20 16 H 0.000000 17 H 2.450712 0.000000 18 H 4.302069 2.491402 0.000000 19 H 4.754727 4.128292 2.508280 0.000000 20 H 4.127759 4.753511 4.204514 2.269159 0.000000 21 H 2.491400 4.302070 5.019245 4.205502 2.508747 22 H 4.761436 4.135508 2.504014 1.768253 2.879065 23 H 4.136029 4.762635 4.205452 2.878121 1.768249 21 22 23 21 H 0.000000 22 H 4.204460 0.000000 23 H 2.503560 2.273790 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): 1.7388027 0.7713169 0.7488723 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 360.7280571569 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: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_PM6_IRC.chk" B after Tr= -0.000361 0.000000 0.000166 Rot= 1.000000 0.000001 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.561796512659E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=5.89D-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 0.000059999 0.000000056 -0.000019610 2 6 0.000162315 0.000000317 -0.000081856 3 6 0.000162113 -0.000000212 -0.000081678 4 1 0.000003453 0.000000023 -0.000010780 5 1 0.000018265 -0.000001529 -0.000006732 6 1 0.000018224 0.000001493 -0.000006733 7 1 -0.000002149 -0.000000005 0.000003888 8 8 0.000135813 -0.000004724 -0.000063171 9 8 0.000135349 0.000004839 -0.000062892 10 6 -0.000109319 -0.000000067 0.000053843 11 6 -0.000111253 -0.000000031 0.000055287 12 6 -0.000107818 0.000000230 0.000051766 13 6 -0.000093383 0.000000351 0.000041589 14 6 -0.000097033 -0.000000076 0.000044278 15 6 -0.000105936 -0.000000328 0.000050686 16 1 -0.000009511 -0.000000055 0.000004630 17 1 -0.000009981 0.000000004 0.000004880 18 1 -0.000009437 -0.000000093 0.000004646 19 1 -0.000007164 0.000000098 0.000001930 20 1 -0.000007959 0.000000210 0.000003018 21 1 -0.000009046 0.000000032 0.000004385 22 1 -0.000007246 -0.000000408 0.000004483 23 1 -0.000008296 -0.000000125 0.000004142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162315 RMS 0.000053377 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014394413 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 11.60490 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001295 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 -0.05003 -11.60490 2 -0.04999 -11.34698 3 -0.04994 -11.08906 4 -0.04989 -10.83113 5 -0.04983 -10.57321 6 -0.04975 -10.31529 7 -0.04966 -10.05737 8 -0.04956 -9.79945 9 -0.04945 -9.54152 10 -0.04931 -9.28360 11 -0.04916 -9.02569 12 -0.04899 -8.76777 13 -0.04880 -8.50985 14 -0.04858 -8.25194 15 -0.04833 -7.99402 16 -0.04806 -7.73611 17 -0.04775 -7.47820 18 -0.04741 -7.22029 19 -0.04703 -6.96238 20 -0.04661 -6.70449 21 -0.04614 -6.44660 22 -0.04562 -6.18872 23 -0.04505 -5.93084 24 -0.04440 -5.67297 25 -0.04368 -5.41511 26 -0.04288 -5.15724 27 -0.04198 -4.89937 28 -0.04098 -4.64150 29 -0.03986 -4.38362 30 -0.03860 -4.12574 31 -0.03720 -3.86785 32 -0.03565 -3.60996 33 -0.03392 -3.35206 34 -0.03201 -3.09417 35 -0.02991 -2.83628 36 -0.02760 -2.57839 37 -0.02508 -2.32050 38 -0.02234 -2.06262 39 -0.01940 -1.80476 40 -0.01627 -1.54690 41 -0.01298 -1.28905 42 -0.00962 -1.03122 43 -0.00630 -0.77341 44 -0.00328 -0.51560 45 -0.00096 -0.25782 46 0.00000 0.00000 47 -0.00122 0.25791 48 -0.00505 0.51578 49 -0.01118 0.77365 50 -0.01890 1.03151 51 -0.02760 1.28937 52 -0.03683 1.54724 53 -0.04628 1.80511 54 -0.05572 2.06298 55 -0.06493 2.32086 56 -0.07371 2.57874 57 -0.08186 2.83662 58 -0.08917 3.09448 59 -0.09541 3.35230 60 -0.10037 3.61000 61 -0.10390 3.86723 62 -0.10602 4.12248 63 -0.10712 4.37568 64 -0.10767 4.63076 65 -0.10785 4.87102 66 -0.10790 5.12201 -------------------------------------------------------------------------- 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 2.506855 -0.000437 0.342533 2 6 0 1.188499 0.673211 -1.403025 3 6 0 1.188209 -0.672253 -1.403512 4 1 0 2.075120 -0.000717 1.352527 5 1 0 0.733632 1.450401 -1.975962 6 1 0 0.732974 -1.448829 -1.976991 7 1 0 3.601455 -0.000643 0.273497 8 8 0 2.002303 1.166798 -0.371644 9 8 0 2.001814 -1.166936 -0.372501 10 6 0 -0.882617 -0.731712 1.559757 11 6 0 -0.882538 0.730146 1.560753 12 6 0 -1.557641 1.420846 0.630234 13 6 0 -2.359259 0.772199 -0.458678 14 6 0 -2.360205 -0.770854 -0.459094 15 6 0 -1.558104 -1.421072 0.628524 16 1 0 -0.309637 -1.226703 2.340657 17 1 0 -0.309787 1.224009 2.342534 18 1 0 -1.561357 2.509521 0.613917 19 1 0 -3.406472 1.135862 -0.386123 20 1 0 -3.407770 -1.133296 -0.385373 21 1 0 -1.561957 -2.509723 0.610737 22 1 0 -1.984803 1.137614 -1.437583 23 1 0 -1.987475 -1.136174 -1.438681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288850 0.000000 3 C 2.288850 1.345464 0.000000 4 H 1.098400 2.972094 2.972091 0.000000 5 H 3.259550 1.067326 2.244994 3.870939 0.000000 6 H 3.259552 2.244993 1.067327 3.870927 2.899229 7 H 1.096775 3.014492 3.014494 1.869225 3.923009 8 O 1.458444 1.403443 2.260444 2.083544 2.064896 9 O 1.458444 2.260443 1.403441 2.083546 3.321118 10 C 3.674903 3.878325 3.615635 3.053770 4.458159 11 C 3.675023 3.616132 3.878348 3.053729 3.954633 12 C 4.315431 3.497768 4.007103 3.967304 3.470312 13 C 4.991790 3.672625 3.945083 4.851967 3.511137 14 C 4.992436 3.945836 3.673266 4.852545 4.099596 15 C 4.315540 4.007123 3.497447 3.967608 4.503416 16 H 3.664539 4.457492 4.070596 2.857710 5.185411 17 H 3.665071 4.071541 4.457876 2.857945 4.448526 18 H 4.787889 3.873215 4.664098 4.480045 3.618865 19 H 6.065439 4.728836 5.041374 5.861960 4.446008 20 H 6.065971 5.042298 4.729925 5.862177 5.133875 21 H 4.787868 4.663830 3.872584 4.480368 5.257691 22 H 4.963765 3.207289 3.653051 5.056035 2.788830 23 H 4.966047 3.655401 3.209583 5.058141 3.792553 6 7 8 9 10 6 H 0.000000 7 H 3.923024 0.000000 8 O 3.321120 2.082405 0.000000 9 O 2.064898 2.082404 2.333734 0.000000 10 C 3.953856 4.721846 3.956945 3.498997 0.000000 11 C 4.457964 4.721999 3.499590 3.956751 1.461859 12 C 4.503285 5.363223 3.706954 4.513514 2.439913 13 C 4.098798 6.055037 4.380241 4.773534 2.918270 14 C 3.511612 6.055683 4.774266 4.380820 2.502110 15 C 3.469657 5.363274 4.513746 3.706704 1.341154 16 H 4.447298 4.590535 4.293074 3.564772 1.087716 17 H 5.185529 4.591133 3.565922 4.293196 2.183053 18 H 5.257879 5.750777 3.933689 5.213976 3.443965 19 H 5.132885 7.130062 5.408883 5.878148 3.693795 20 H 4.447311 7.130655 5.878734 5.409704 3.212662 21 H 3.617809 5.750655 5.214003 3.933229 2.126844 22 H 3.790377 5.952285 4.127238 4.726358 3.700438 23 H 2.790766 5.954588 4.728697 4.129420 3.221014 11 12 13 14 15 11 C 0.000000 12 C 1.341154 0.000000 13 C 2.502114 1.499688 0.000000 14 C 2.918267 2.575712 1.543053 0.000000 15 C 2.439914 2.841918 2.575712 1.499687 0.000000 16 H 2.183054 3.390070 4.004102 3.500176 2.127875 17 H 1.087716 2.127875 3.500180 4.004099 3.390071 18 H 2.126845 1.088804 2.192122 3.542650 3.930621 19 H 3.213280 2.128937 1.110932 2.176135 3.314194 20 H 3.692779 3.313318 2.176157 1.110942 2.128865 21 H 3.443965 3.930619 3.542647 2.192123 1.088803 22 H 3.220409 2.130389 1.109955 2.177296 3.316285 23 H 3.701438 3.317156 2.177273 1.109945 2.130461 16 17 18 19 20 16 H 0.000000 17 H 2.450712 0.000000 18 H 4.302069 2.491402 0.000000 19 H 4.754727 4.128292 2.508280 0.000000 20 H 4.127759 4.753511 4.204514 2.269159 0.000000 21 H 2.491400 4.302070 5.019245 4.205502 2.508747 22 H 4.761436 4.135508 2.504014 1.768253 2.879065 23 H 4.136029 4.762635 4.205452 2.878121 1.768249 21 22 23 21 H 0.000000 22 H 4.204460 0.000000 23 H 2.503560 2.273790 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): 1.7388027 0.7713169 0.7488723 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17687 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18264 0.18745 0.19428 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21676 0.21720 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.797009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021501 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021466 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867521 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.814851 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814847 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869915 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.396645 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.396646 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.163039 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.163063 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127543 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.254875 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.254881 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.127565 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859978 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859980 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866069 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861637 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861616 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.866069 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866636 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866647 Mulliken charges: 1 1 C 0.202991 2 C -0.021501 3 C -0.021466 4 H 0.132479 5 H 0.185149 6 H 0.185153 7 H 0.130085 8 O -0.396645 9 O -0.396646 10 C -0.163039 11 C -0.163063 12 C -0.127543 13 C -0.254875 14 C -0.254881 15 C -0.127565 16 H 0.140022 17 H 0.140020 18 H 0.133931 19 H 0.138363 20 H 0.138384 21 H 0.133931 22 H 0.133364 23 H 0.133353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465555 2 C 0.163649 3 C 0.163687 8 O -0.396645 9 O -0.396646 10 C -0.023018 11 C -0.023043 12 C 0.006387 13 C 0.016853 14 C 0.016856 15 C 0.006366 APT charges: 1 1 C 0.202991 2 C -0.021501 3 C -0.021466 4 H 0.132479 5 H 0.185149 6 H 0.185153 7 H 0.130085 8 O -0.396645 9 O -0.396646 10 C -0.163039 11 C -0.163063 12 C -0.127543 13 C -0.254875 14 C -0.254881 15 C -0.127565 16 H 0.140022 17 H 0.140020 18 H 0.133931 19 H 0.138363 20 H 0.138384 21 H 0.133931 22 H 0.133364 23 H 0.133353 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.465555 2 C 0.163649 3 C 0.163687 8 O -0.396645 9 O -0.396646 10 C -0.023018 11 C -0.023043 12 C 0.006387 13 C 0.016853 14 C 0.016856 15 C 0.006366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= 0.0005 Z= -0.8205 Tot= 1.1978 N-N= 3.607280571569D+02 E-N=-6.454692200234D+02 KE=-3.713610802661D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.449 -0.005 77.951 24.593 0.005 53.050 This type of calculation cannot be archived. THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 18 minutes 24.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:29:45 2017.