Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7308. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # irc=calcall pm6 geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,44=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=1,44=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=1,44=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 2.40397 -0.00057 0.32808 C 0.62255 0.70022 -0.95536 C 0.62254 -0.69904 -0.95651 H 3.44947 -0.00061 -0.00461 H 2.23783 -0.00124 1.41329 H 0.29537 1.41541 -1.68564 H 0.29472 -1.41333 -1.68733 O 1.74883 -1.16437 -0.24451 O 1.74941 1.16418 -0.2431 C -2.08049 0.7723 -0.57379 C -2.08137 -0.77028 -0.57481 C -0.9915 -1.35693 0.29032 C -0.60075 -0.70515 1.4521 C -0.59995 0.70285 1.45299 C -0.98972 1.3565 0.29186 H -2.01757 1.15867 -1.60785 H -3.05526 -1.1356 -0.18358 H -0.83748 -2.43027 0.18736 H -0.13916 -1.25126 2.26949 H -0.13782 1.24744 2.27108 H -0.83501 2.42995 0.19067 H -2.01875 -1.15536 -1.60939 H -3.05384 1.13825 -0.18187 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 = 10 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 2.403968 -0.000565 0.328080 2 6 0 0.622545 0.700221 -0.955358 3 6 0 0.622539 -0.699039 -0.956514 4 1 0 3.449469 -0.000614 -0.004605 5 1 0 2.237826 -0.001242 1.413294 6 1 0 0.295365 1.415414 -1.685640 7 1 0 0.294723 -1.413331 -1.687325 8 8 0 1.748826 -1.164370 -0.244507 9 8 0 1.749407 1.164183 -0.243103 10 6 0 -2.080492 0.772297 -0.573790 11 6 0 -2.081372 -0.770281 -0.574814 12 6 0 -0.991500 -1.356926 0.290321 13 6 0 -0.600752 -0.705146 1.452100 14 6 0 -0.599945 0.702847 1.452993 15 6 0 -0.989718 1.356498 0.291855 16 1 0 -2.017574 1.158668 -1.607845 17 1 0 -3.055260 -1.135596 -0.183583 18 1 0 -0.837479 -2.430268 0.187358 19 1 0 -0.139160 -1.251263 2.269494 20 1 0 -0.137816 1.247440 2.271083 21 1 0 -0.835011 2.429950 0.190669 22 1 0 -2.018748 -1.155359 -1.609389 23 1 0 -3.053845 1.138254 -0.181867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304730 0.000000 3 C 2.304677 1.399260 0.000000 4 H 1.097156 3.063756 3.063570 0.000000 5 H 1.097858 2.951558 2.951620 1.865078 0.000000 6 H 3.241338 1.073247 2.260438 3.844397 3.922176 7 H 3.241401 2.260607 1.073201 3.844443 3.922178 8 O 1.453103 2.291401 1.411386 2.074625 2.083337 9 O 1.453044 1.411519 2.291371 2.074571 2.083367 10 C 4.639080 2.730787 3.101239 5.612649 4.816091 11 C 4.639607 3.101348 2.731649 5.613174 4.816582 12 C 3.656548 2.896327 2.143020 4.652824 3.677974 13 C 3.284539 3.044235 2.701462 4.361496 2.924810 14 C 3.283856 2.700860 3.043924 4.360872 2.924083 15 C 3.655138 2.141409 2.895346 4.651454 3.676700 16 H 4.964037 2.757923 3.293251 5.814024 5.346130 17 H 5.599399 4.182357 3.783412 6.605431 5.643894 18 H 4.053423 3.638328 2.537174 4.931328 4.106165 19 H 3.435234 3.845537 3.360396 4.428759 2.818811 20 H 3.434158 3.359690 3.845036 4.427754 2.817567 21 H 4.051823 2.535707 3.637451 4.929761 4.104611 22 H 4.964650 3.293533 2.758781 5.814651 5.346683 23 H 5.598632 3.782328 4.182287 6.604660 5.643117 6 7 8 9 10 6 H 0.000000 7 H 2.828746 0.000000 8 O 3.293129 2.063521 0.000000 9 O 2.063557 3.293245 2.328553 0.000000 10 C 2.700834 3.414466 4.303810 3.864072 0.000000 11 C 3.414685 2.701300 3.864560 4.304306 1.542579 12 C 3.639548 2.359796 2.798661 3.762061 2.542869 13 C 3.891685 3.340567 2.934259 3.448384 2.911477 14 C 3.340711 3.891046 3.447424 2.934114 2.510915 15 C 2.359109 3.638529 3.760596 2.797494 1.510106 16 H 2.328445 3.459511 4.630439 4.006582 1.105672 17 H 4.471075 3.682494 4.804558 5.327040 2.177726 18 H 4.425012 2.414638 2.911697 4.449422 3.518643 19 H 4.789892 3.983834 3.145194 3.964115 3.993473 20 H 3.983907 4.789132 3.962883 3.144785 3.477507 21 H 2.414036 4.424248 4.448003 2.910248 2.209849 22 H 3.459741 2.329114 4.007193 4.630983 2.189095 23 H 3.681760 4.471006 5.326504 4.803712 1.111280 11 12 13 14 15 11 C 0.000000 12 C 1.510110 0.000000 13 C 2.510948 1.388248 0.000000 14 C 2.911483 2.397454 1.407994 0.000000 15 C 2.542836 2.713425 2.397465 1.388317 0.000000 16 H 2.189079 3.314223 3.852850 3.403847 2.168982 17 H 1.111294 2.129009 2.980831 3.476611 3.271550 18 H 2.209917 1.089214 2.152129 3.387427 3.791265 19 H 3.477588 2.157493 1.086022 2.167382 3.381556 20 H 3.993462 3.381555 2.167403 1.086009 2.157539 21 H 3.518644 3.791418 3.387464 2.152116 1.089253 22 H 1.105691 2.169047 3.403839 3.852806 3.314070 23 H 2.177755 3.271414 3.476440 2.980599 2.129005 16 17 18 19 20 16 H 0.000000 17 H 2.892916 0.000000 18 H 4.182803 2.594672 0.000000 19 H 4.936594 3.812428 2.492588 0.000000 20 H 4.311317 4.496190 4.284504 2.498704 0.000000 21 H 2.499853 4.216953 4.860220 4.284513 2.492495 22 H 2.314028 1.762859 2.499818 4.311355 4.936538 23 H 1.762863 2.273851 4.216984 4.496037 3.812101 21 22 23 21 H 0.000000 22 H 4.182808 0.000000 23 H 2.594318 2.893079 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): 1.9532671 1.0814676 0.9943271 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 382.1428184490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377851409E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-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=8.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.86D-07 Max=6.18D-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 -- -1.16557 -1.08677 -1.05742 -0.96429 -0.95367 Alpha occ. eigenvalues -- -0.94493 -0.86782 -0.80107 -0.78773 -0.76549 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60247 -0.58366 Alpha occ. eigenvalues -- -0.56781 -0.55266 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49384 -0.48620 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01632 0.01790 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11345 0.14396 0.14881 0.16243 0.16812 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18864 0.19229 Alpha virt. eigenvalues -- 0.19978 0.20750 0.20836 0.21217 0.21798 Alpha virt. eigenvalues -- 0.21915 0.22708 0.23004 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.786559 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993846 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993945 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871914 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873664 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825325 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 0.825293 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425774 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.264588 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.264495 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096833 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 4.174308 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.174606 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.096537 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.870740 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857827 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867931 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 0.856700 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856680 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867944 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870745 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857818 Mulliken charges: 1 1 C 0.213441 2 C 0.006154 3 C 0.006055 4 H 0.128086 5 H 0.126336 6 H 0.174675 7 H 0.174707 8 O -0.425774 9 O -0.425929 10 C -0.264588 11 C -0.264495 12 C -0.096833 13 C -0.174308 14 C -0.174606 15 C -0.096537 16 H 0.129260 17 H 0.142173 18 H 0.132069 19 H 0.143300 20 H 0.143320 21 H 0.132056 22 H 0.129255 23 H 0.142182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467864 2 C 0.180829 3 C 0.180762 8 O -0.425774 9 O -0.425929 10 C 0.006853 11 C 0.006933 12 C 0.035236 13 C -0.031008 14 C -0.031286 15 C 0.035520 APT charges: 1 1 C 0.213441 2 C 0.006154 3 C 0.006055 4 H 0.128086 5 H 0.126336 6 H 0.174675 7 H 0.174707 8 O -0.425774 9 O -0.425929 10 C -0.264588 11 C -0.264495 12 C -0.096833 13 C -0.174308 14 C -0.174606 15 C -0.096537 16 H 0.129260 17 H 0.142173 18 H 0.132069 19 H 0.143300 20 H 0.143320 21 H 0.132056 22 H 0.129255 23 H 0.142182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.467864 2 C 0.180829 3 C 0.180762 8 O -0.425774 9 O -0.425929 10 C 0.006853 11 C 0.006933 12 C 0.035236 13 C -0.031008 14 C -0.031286 15 C 0.035520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1527 Y= 0.0007 Z= -0.8209 Tot= 1.4151 N-N= 3.821428184490D+02 E-N=-6.880780320916D+02 KE=-3.752899265532D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.098 0.010 83.077 -0.834 0.024 68.592 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005318 -0.000001545 0.000003135 2 6 0.000068702 -0.000018793 -0.000041682 3 6 0.000046063 0.000008494 -0.000030843 4 1 0.000000621 0.000000215 0.000001911 5 1 -0.000001488 -0.000000105 -0.000002389 6 1 0.000003174 0.000009515 0.000000141 7 1 -0.000008794 -0.000005701 0.000009423 8 8 0.000006473 0.000007812 -0.000004581 9 8 -0.000003776 -0.000005649 -0.000001659 10 6 0.000000118 -0.000019141 0.000000031 11 6 0.000014679 -0.000000451 0.000010182 12 6 -0.000070161 -0.000005579 0.000034105 13 6 0.000002387 -0.000037157 -0.000018182 14 6 0.000001006 0.000029548 -0.000007229 15 6 -0.000065345 0.000037855 0.000062868 16 1 -0.000008926 -0.000000510 -0.000012575 17 1 0.000003599 0.000000070 0.000000563 18 1 -0.000001875 0.000006326 -0.000002478 19 1 0.000003175 -0.000001638 -0.000000669 20 1 0.000000411 0.000001185 0.000000813 21 1 0.000005598 -0.000003957 -0.000002376 22 1 0.000000917 0.000002248 0.000000502 23 1 -0.000001875 -0.000003040 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070161 RMS 0.000020841 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 2.365270 -0.000549 0.323513 2 6 0 0.571956 0.707259 -0.947976 3 6 0 0.571971 -0.706054 -0.949161 4 1 0 3.410785 -0.000600 -0.009327 5 1 0 2.199818 -0.001231 1.408856 6 1 0 0.272176 1.408644 -1.705516 7 1 0 0.271526 -1.406533 -1.707194 8 8 0 1.710912 -1.163946 -0.249287 9 8 0 1.711496 1.163787 -0.247881 10 6 0 -2.119056 0.772422 -0.577892 11 6 0 -2.119935 -0.770377 -0.578916 12 6 0 -1.016945 -1.352983 0.273513 13 6 0 -0.637211 -0.699513 1.451096 14 6 0 -0.636408 0.697236 1.451982 15 6 0 -1.015141 1.352584 0.275019 16 1 0 -2.059262 1.158280 -1.612640 17 1 0 -3.091533 -1.136443 -0.184516 18 1 0 -0.873761 -2.429178 0.183198 19 1 0 -0.187667 -1.253803 2.269738 20 1 0 -0.186323 1.250016 2.271326 21 1 0 -0.871321 2.428893 0.186526 22 1 0 -2.060427 -1.154940 -1.614183 23 1 0 -3.090110 1.139124 -0.182791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309470 0.000000 3 C 2.309406 1.413314 0.000000 4 H 1.097216 3.072634 3.072429 0.000000 5 H 1.097883 2.950687 2.950747 1.864855 0.000000 6 H 3.237874 1.075023 2.265810 3.835869 3.924648 7 H 3.237951 2.266007 1.074966 3.835928 3.924660 8 O 1.452507 2.299303 1.413037 2.073770 2.083357 9 O 1.452443 1.413189 2.299264 2.073714 2.083388 10 C 4.638878 2.717121 3.092791 5.612483 4.816469 11 C 4.639405 3.092877 2.718010 5.613007 4.816959 12 C 3.642932 2.874237 2.106680 4.638289 3.669305 13 C 3.282512 3.032596 2.687637 4.359769 2.922005 14 C 3.281832 2.687013 3.032307 4.359148 2.921283 15 C 3.641497 2.105003 2.873244 4.636894 3.668019 16 H 4.966695 2.751091 3.292314 5.816788 5.349174 17 H 5.596879 4.171721 3.767118 6.603103 5.641448 18 H 4.050833 3.634129 2.518240 4.928731 4.104151 19 H 3.446146 3.844017 3.352370 4.439989 2.830218 20 H 3.445072 3.351638 3.843534 4.438987 2.828983 21 H 4.049256 2.516776 3.633285 4.927192 4.102619 22 H 4.967301 3.292576 2.751958 5.817407 5.349720 23 H 5.596104 3.765998 4.171671 6.602325 5.640664 6 7 8 9 10 6 H 0.000000 7 H 2.815178 0.000000 8 O 3.287671 2.063049 0.000000 9 O 2.063079 3.287804 2.327734 0.000000 10 C 2.719247 3.426084 4.304201 3.864608 0.000000 11 C 3.426304 2.719705 3.865092 4.304700 1.542800 12 C 3.633865 2.363520 2.783928 3.748382 2.541040 13 C 3.903269 3.361618 2.936099 3.445988 2.911915 14 C 3.361758 3.902637 3.445029 2.935959 2.514812 15 C 2.362805 3.632824 3.746890 2.782736 1.510851 16 H 2.346681 3.466956 4.633106 4.010138 1.105968 17 H 4.483910 3.701576 4.802960 5.325801 2.178123 18 H 4.428238 2.435378 2.910049 4.447334 3.518559 19 H 4.806529 4.006266 3.155655 3.973659 3.993099 20 H 4.006328 4.805778 3.972431 3.155243 3.475859 21 H 2.434813 4.427501 4.445936 2.908633 2.210220 22 H 3.467181 2.347330 4.010738 4.633647 2.189077 23 H 3.700852 4.483835 5.325257 4.802111 1.110641 11 12 13 14 15 11 C 0.000000 12 C 1.510845 0.000000 13 C 2.514844 1.399257 0.000000 14 C 2.911921 2.395202 1.396749 0.000000 15 C 2.541011 2.705567 2.395222 1.399343 0.000000 16 H 2.189061 3.309145 3.854881 3.410129 2.165917 17 H 1.110656 2.135555 2.981582 3.473923 3.273809 18 H 2.210292 1.089429 2.157605 3.382397 3.785517 19 H 3.475944 2.163897 1.086048 2.162555 3.384799 20 H 3.993085 3.384788 2.162578 1.086033 2.163955 21 H 3.518560 3.785677 3.382435 2.157591 1.089475 22 H 1.105987 2.165981 3.410117 3.854835 3.308985 23 H 2.178153 3.273656 3.473743 2.981342 2.135568 16 17 18 19 20 16 H 0.000000 17 H 2.893247 0.000000 18 H 4.183337 2.593239 0.000000 19 H 4.939015 3.803889 2.491160 0.000000 20 H 4.312947 4.490723 4.285944 2.503820 0.000000 21 H 2.502530 4.216471 4.858072 4.285954 2.491057 22 H 2.313221 1.762801 2.502487 4.312986 4.938954 23 H 1.762806 2.275568 4.216507 4.490565 3.803547 21 22 23 21 H 0.000000 22 H 4.183346 0.000000 23 H 2.592861 2.893416 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): 1.9574108 1.0844594 0.9968332 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 382.3019759317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.071437 0.000026 -0.007992 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.735355073493E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=7.99D-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=5.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.60D-06 Max=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=6.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.58D-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 -0.000652517 -0.000000069 -0.000317019 2 6 -0.010630572 0.007266993 0.009082236 3 6 -0.010639259 -0.007280139 0.009069855 4 1 -0.000062257 0.000000231 -0.000043333 5 1 -0.000009298 -0.000000217 -0.000019955 6 1 0.001155647 -0.000718572 -0.000907122 7 1 0.001143772 0.000722078 -0.000898114 8 8 0.000029219 0.000492227 -0.000696403 9 8 0.000021487 -0.000488955 -0.000691848 10 6 -0.000691431 0.000090946 0.000137795 11 6 -0.000676938 -0.000109428 0.000147838 12 6 0.010049578 0.002746663 -0.011249009 13 6 0.001371712 0.005054633 0.003321078 14 6 0.001366033 -0.005067552 0.003324306 15 6 0.010070766 -0.002710325 -0.011240547 16 1 -0.000235154 -0.000029981 -0.000037088 17 1 0.000091436 -0.000049974 0.000177630 18 1 0.000011533 0.000081736 0.000061679 19 1 -0.000794887 -0.000161723 0.000279511 20 1 -0.000797599 0.000162042 0.000280845 21 1 0.000017001 -0.000079359 0.000063009 22 1 -0.000224770 0.000031957 -0.000023971 23 1 0.000086498 0.000046790 0.000178626 ------------------------------------------------------------------- Cartesian Forces: Max 0.011249009 RMS 0.003908358 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 = 0.000015395 at pt 45 Maximum DWI gradient std dev = 0.025797010 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 = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 0.25792 # 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 2.364472 -0.000549 0.323133 2 6 0 0.559514 0.715424 -0.937121 3 6 0 0.559515 -0.714231 -0.938309 4 1 0 3.409974 -0.000599 -0.009933 5 1 0 2.199691 -0.001233 1.408609 6 1 0 0.287731 1.400929 -1.721120 7 1 0 0.286942 -1.398821 -1.722721 8 8 0 1.710987 -1.163525 -0.249897 9 8 0 1.711567 1.163367 -0.248484 10 6 0 -2.119932 0.772540 -0.577711 11 6 0 -2.120796 -0.770505 -0.578726 12 6 0 -1.005015 -1.349660 0.260421 13 6 0 -0.635656 -0.693653 1.454864 14 6 0 -0.634864 0.691365 1.455753 15 6 0 -1.003200 1.349297 0.261928 16 1 0 -2.062521 1.157740 -1.613204 17 1 0 -3.090492 -1.137186 -0.182157 18 1 0 -0.873923 -2.428669 0.184251 19 1 0 -0.198758 -1.256534 2.274273 20 1 0 -0.197447 1.252745 2.275891 21 1 0 -0.871441 2.428402 0.187596 22 1 0 -2.063579 -1.154410 -1.614713 23 1 0 -3.089094 1.139813 -0.180416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314893 0.000000 3 C 2.314831 1.429655 0.000000 4 H 1.097273 3.081799 3.081601 0.000000 5 H 1.097913 2.950632 2.950689 1.864684 0.000000 6 H 3.233568 1.076307 2.271687 3.826336 3.926431 7 H 3.233700 2.271892 1.076226 3.826486 3.926460 8 O 1.451868 2.308380 1.414801 2.072809 2.083362 9 O 1.451803 1.414956 2.308345 2.072754 2.083391 10 C 4.638864 2.704047 3.085443 5.612484 4.816984 11 C 4.639376 3.085531 2.704910 5.612994 4.817457 12 C 3.630079 2.854195 2.070864 4.624412 3.661520 13 C 3.280546 3.022503 2.675096 4.358105 2.919038 14 C 3.279876 2.674503 3.022213 4.357495 2.918325 15 C 3.628643 2.069201 2.853208 4.623012 3.660235 16 H 4.968833 2.743684 3.291631 5.818971 5.351731 17 H 5.594988 4.162293 3.751428 6.601330 5.639767 18 H 4.049970 3.632841 2.500836 4.927982 4.103486 19 H 3.457542 3.844041 3.345109 4.451732 2.842132 20 H 3.456507 3.344421 3.843575 4.450770 2.840935 21 H 4.048370 2.499383 3.632002 4.926416 4.101933 22 H 4.969334 3.291813 2.744432 5.819483 5.352174 23 H 5.594226 3.750340 4.162238 6.600567 5.638992 6 7 8 9 10 6 H 0.000000 7 H 2.799750 0.000000 8 O 3.281247 2.062154 0.000000 9 O 2.062136 3.281424 2.326893 0.000000 10 C 2.738448 3.437862 4.304852 3.865426 0.000000 11 C 3.438196 2.738742 3.865897 4.305338 1.543046 12 C 3.628145 2.367366 2.769790 3.735520 2.539534 13 C 3.914945 3.383120 2.938321 3.443745 2.912757 14 C 3.383369 3.914243 3.442801 2.938188 2.519323 15 C 2.366781 3.627045 3.734040 2.768583 1.511533 16 H 2.365263 3.473899 4.635326 4.013257 1.106311 17 H 4.496979 3.721405 4.802030 5.325103 2.178417 18 H 4.432347 2.458605 2.910469 4.446880 3.518644 19 H 4.823064 4.028910 3.166578 3.983663 3.992726 20 H 4.029076 4.822275 3.982473 3.166195 3.474131 21 H 2.458165 4.431568 4.445478 2.909022 2.210499 22 H 3.474153 2.365661 4.013746 4.635774 2.188992 23 H 3.720872 4.496775 5.324563 4.801201 1.109958 11 12 13 14 15 11 C 0.000000 12 C 1.511475 0.000000 13 C 2.519333 1.411901 0.000000 14 C 2.912759 2.394078 1.385019 0.000000 15 C 2.539544 2.698958 2.394124 1.412007 0.000000 16 H 2.188989 3.303914 3.857025 3.416754 2.162169 17 H 1.109969 2.142484 2.983753 3.472241 3.276675 18 H 2.210505 1.089609 2.163680 3.377644 3.780975 19 H 3.474199 2.171249 1.085885 2.157423 3.389250 20 H 3.992700 3.389218 2.157447 1.085868 2.171315 21 H 3.518685 3.781123 3.377690 2.163674 1.089657 22 H 1.106312 2.162131 3.416660 3.856925 3.303746 23 H 2.178433 3.276461 3.472045 2.983521 2.142546 16 17 18 19 20 16 H 0.000000 17 H 2.893321 0.000000 18 H 4.184010 2.591402 0.000000 19 H 4.941135 3.796106 2.489566 0.000000 20 H 4.314231 4.485920 4.287818 2.509280 0.000000 21 H 2.505221 4.215960 4.857072 4.287829 2.489460 22 H 2.312151 1.762687 2.505053 4.314186 4.941017 23 H 1.762684 2.277000 4.215926 4.485757 3.795764 21 22 23 21 H 0.000000 22 H 4.184023 0.000000 23 H 2.591115 2.893501 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): 1.9604160 1.0870778 0.9990220 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 382.4170303600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= 0.000035 -0.000001 -0.000187 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111743701303E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=5.18D-04 Max=7.06D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.53D-06 Max=8.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.94D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.67D-07 Max=5.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.68D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.61D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001481331 0.000001493 -0.000685344 2 6 -0.021847847 0.013975984 0.018788391 3 6 -0.021842901 -0.013987776 0.018763286 4 1 -0.000129757 0.000000019 -0.000095782 5 1 -0.000019170 -0.000000290 -0.000032335 6 1 0.002281832 -0.001349742 -0.001983342 7 1 0.002278429 0.001348013 -0.001983476 8 8 0.000060619 0.000993662 -0.001421742 9 8 0.000060745 -0.000992844 -0.001412970 10 6 -0.001435399 0.000195469 0.000264896 11 6 -0.001429181 -0.000196768 0.000264971 12 6 0.021131061 0.005903394 -0.022528372 13 6 0.002609170 0.008956951 0.006232507 14 6 0.002598039 -0.008966318 0.006222001 15 6 0.021149127 -0.005881129 -0.022554820 16 1 -0.000493727 -0.000086849 -0.000078894 17 1 0.000188229 -0.000129970 0.000379047 18 1 -0.000000282 0.000135217 0.000146447 19 1 -0.001686256 -0.000391040 0.000631755 20 1 -0.001687203 0.000392004 0.000632652 21 1 -0.000002650 -0.000134164 0.000148804 22 1 -0.000489867 0.000087077 -0.000078741 23 1 0.000188319 0.000127608 0.000381062 ------------------------------------------------------------------- Cartesian Forces: Max 0.022554820 RMS 0.007916608 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 = 0.000013024 at pt 13 Maximum DWI gradient std dev = 0.010909801 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.51579 # 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 2.363579 -0.000548 0.322735 2 6 0 0.546886 0.723386 -0.926185 3 6 0 0.546889 -0.722201 -0.927386 4 1 0 3.409057 -0.000599 -0.010618 5 1 0 2.199552 -0.001235 1.408382 6 1 0 0.302930 1.392325 -1.735470 7 1 0 0.302131 -1.390219 -1.737074 8 8 0 1.710999 -1.163085 -0.250510 9 8 0 1.711579 1.162927 -0.249093 10 6 0 -2.120735 0.772642 -0.577553 11 6 0 -2.121596 -0.770608 -0.578569 12 6 0 -0.992710 -1.346245 0.247404 13 6 0 -0.634172 -0.688624 1.458414 14 6 0 -0.633385 0.686331 1.459295 15 6 0 -0.990887 1.345895 0.248896 16 1 0 -2.065973 1.157110 -1.613779 17 1 0 -3.089118 -1.138158 -0.179447 18 1 0 -0.873954 -2.427968 0.185202 19 1 0 -0.210497 -1.259468 2.278894 20 1 0 -0.209189 1.255687 2.280517 21 1 0 -0.871492 2.427708 0.188564 22 1 0 -2.067010 -1.153777 -1.615287 23 1 0 -3.087717 1.140772 -0.177693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320399 0.000000 3 C 2.320333 1.445587 0.000000 4 H 1.097338 3.091026 3.090822 0.000000 5 H 1.097969 2.950692 2.950746 1.864528 0.000000 6 H 3.228402 1.077932 2.276782 3.816199 3.927212 7 H 3.228555 2.277010 1.077845 3.816371 3.927261 8 O 1.451193 2.317427 1.416931 2.071792 2.083387 9 O 1.451126 1.417095 2.317389 2.071737 2.083415 10 C 4.638686 2.690757 3.077849 5.612301 4.817438 11 C 4.639196 3.077930 2.691622 5.612808 4.817908 12 C 3.616801 2.833909 2.034681 4.610086 3.653418 13 C 3.278677 3.012471 2.662344 4.356505 2.916333 14 C 3.278012 2.661752 3.012185 4.355899 2.915626 15 C 3.615356 2.032997 2.832917 4.608677 3.652132 16 H 4.971034 2.736409 3.290895 5.821200 5.354430 17 H 5.592695 4.152528 3.735369 6.599153 5.637714 18 H 4.048815 3.631115 2.483201 4.926932 4.102639 19 H 3.469482 3.844200 3.338042 4.464056 2.854694 20 H 3.468453 3.337353 3.843740 4.463100 2.853507 21 H 4.047235 2.481768 3.630299 4.925388 4.101102 22 H 4.971517 3.291057 2.737140 5.821692 5.354856 23 H 5.591929 3.734273 4.152478 6.598388 5.636935 6 7 8 9 10 6 H 0.000000 7 H 2.782545 0.000000 8 O 3.273818 2.060673 0.000000 9 O 2.060639 3.274017 2.326013 0.000000 10 C 2.756616 3.448585 4.305367 3.866114 0.000000 11 C 3.448917 2.756902 3.866581 4.305850 1.543251 12 C 3.620807 2.369958 2.755269 3.722316 2.538243 13 C 3.925482 3.402946 2.940299 3.441855 2.913817 14 C 3.403181 3.924797 3.440917 2.940168 2.523571 15 C 2.369352 3.619710 3.720830 2.754050 1.512678 16 H 2.383660 3.480231 4.637599 4.016503 1.106606 17 H 4.508941 3.740362 4.800708 5.324146 2.178856 18 H 4.434938 2.480976 2.910628 4.446136 3.518546 19 H 4.838464 4.050665 3.177943 3.994133 3.992214 20 H 4.050813 4.837696 3.992953 3.177559 3.472161 21 H 2.480563 4.434190 4.444754 2.909204 2.210607 22 H 3.480474 2.384024 4.016972 4.638032 2.188805 23 H 3.739845 4.508732 5.323602 4.799878 1.109262 11 12 13 14 15 11 C 0.000000 12 C 1.512605 0.000000 13 C 2.523580 1.423924 0.000000 14 C 2.913818 2.393567 1.374956 0.000000 15 C 2.538265 2.692141 2.393626 1.424042 0.000000 16 H 2.188801 3.298891 3.859424 3.423116 2.158937 17 H 1.109274 2.149518 2.985202 3.470571 3.279721 18 H 2.210610 1.089998 2.168844 3.373433 3.776211 19 H 3.472230 2.178610 1.085611 2.153303 3.393791 20 H 3.992186 3.393745 2.153325 1.085593 2.178685 21 H 3.518591 3.776358 3.373480 2.168835 1.090052 22 H 1.106609 2.158885 3.423015 3.859318 3.298724 23 H 2.178868 3.279485 3.470364 2.984961 2.149593 16 17 18 19 20 16 H 0.000000 17 H 2.893509 0.000000 18 H 4.184498 2.589117 0.000000 19 H 4.943232 3.787428 2.487794 0.000000 20 H 4.315426 4.480614 4.289705 2.515155 0.000000 21 H 2.507915 4.215293 4.855678 4.289716 2.487679 22 H 2.310888 1.762551 2.507729 4.315375 4.943107 23 H 1.762546 2.278932 4.215252 4.480443 3.787073 21 22 23 21 H 0.000000 22 H 4.184516 0.000000 23 H 2.588822 2.893696 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): 1.9634433 1.0897948 1.0012422 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 382.5432318478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172898441494E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.94D-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=4.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.36D-06 Max=8.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.74D-07 Max=2.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.72D-08 Max=4.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.77D-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 -0.002315711 0.000001368 -0.001003802 2 6 -0.030689940 0.018538582 0.026383363 3 6 -0.030687473 -0.018558572 0.026349226 4 1 -0.000197759 0.000000043 -0.000146074 5 1 -0.000031368 -0.000000337 -0.000044909 6 1 0.003034427 -0.001936161 -0.002577293 7 1 0.003034676 0.001936095 -0.002578918 8 8 -0.000137504 0.001450258 -0.001986340 9 8 -0.000138141 -0.001449355 -0.001977401 10 6 -0.001784877 0.000213835 0.000295011 11 6 -0.001780662 -0.000213131 0.000293185 12 6 0.030272142 0.008576611 -0.030944785 13 6 0.003409065 0.010445286 0.007911610 14 6 0.003398172 -0.010455137 0.007893923 15 6 0.030288844 -0.008550583 -0.030979324 16 1 -0.000750240 -0.000140374 -0.000124782 17 1 0.000338195 -0.000227495 0.000611359 18 1 0.000033733 0.000206736 0.000161388 19 1 -0.002458221 -0.000603077 0.000905238 20 1 -0.002458368 0.000605004 0.000905625 21 1 0.000028891 -0.000205947 0.000164698 22 1 -0.000746844 0.000141224 -0.000124888 23 1 0.000338964 0.000225128 0.000613888 ------------------------------------------------------------------- Cartesian Forces: Max 0.030979324 RMS 0.010972668 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 = 0.000017682 at pt 28 Maximum DWI gradient std dev = 0.006662182 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.77367 # 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 2.362554 -0.000548 0.322305 2 6 0 0.534019 0.730902 -0.915065 3 6 0 0.534021 -0.729726 -0.916280 4 1 0 3.408014 -0.000599 -0.011377 5 1 0 2.199378 -0.001237 1.408153 6 1 0 0.317409 1.382915 -1.748187 7 1 0 0.316617 -1.380807 -1.749803 8 8 0 1.710905 -1.162616 -0.251133 9 8 0 1.711484 1.162458 -0.249714 10 6 0 -2.121409 0.772715 -0.577448 11 6 0 -2.122270 -0.770681 -0.578465 12 6 0 -0.979889 -1.342589 0.234539 13 6 0 -0.632795 -0.684568 1.461559 14 6 0 -0.632013 0.682272 1.462433 15 6 0 -0.978061 1.342250 0.236019 16 1 0 -2.069881 1.156392 -1.614411 17 1 0 -3.087197 -1.139414 -0.176122 18 1 0 -0.873595 -2.426951 0.185790 19 1 0 -0.222949 -1.262650 2.283520 20 1 0 -0.221640 1.258879 2.285143 21 1 0 -0.871159 2.426695 0.189169 22 1 0 -2.070904 -1.153054 -1.615920 23 1 0 -3.085792 1.142017 -0.174357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.325864 0.000000 3 C 2.325796 1.460629 0.000000 4 H 1.097420 3.100257 3.100051 0.000000 5 H 1.098041 2.950727 2.950780 1.864368 0.000000 6 H 3.222347 1.079876 2.280843 3.805582 3.926852 7 H 3.222515 2.281089 1.079783 3.805763 3.926918 8 O 1.450475 2.326215 1.419461 2.070736 2.083420 9 O 1.450407 1.419633 2.326175 2.070681 2.083446 10 C 4.638256 2.677131 3.069763 5.611860 4.817761 11 C 4.638764 3.069840 2.677998 5.612366 4.818230 12 C 3.602874 2.812983 1.997976 4.595118 3.644768 13 C 3.276874 3.002225 2.649079 4.354940 2.913932 14 C 3.276212 2.648488 3.001940 4.354336 2.913229 15 C 3.601425 1.996278 2.811987 4.593702 3.643484 16 H 4.973516 2.729546 3.290158 5.823717 5.357478 17 H 5.589744 4.142140 3.718723 6.596349 5.635003 18 H 4.047065 3.628401 2.465059 4.925266 4.101394 19 H 3.481967 3.844242 3.331025 4.476966 2.867943 20 H 3.480940 3.330332 3.843785 4.476011 2.866763 21 H 4.045508 2.463650 3.627609 4.923748 4.099875 22 H 4.973986 3.290306 2.730263 5.824196 5.357893 23 H 5.588972 3.717620 4.142091 6.595578 5.634216 6 7 8 9 10 6 H 0.000000 7 H 2.763722 0.000000 8 O 3.265383 2.058557 0.000000 9 O 2.058511 3.265596 2.325074 0.000000 10 C 2.773231 3.457752 4.305650 3.866572 0.000000 11 C 3.458071 2.773528 3.867039 4.306132 1.543397 12 C 3.611448 2.370654 2.740189 3.708538 2.537106 13 C 3.934443 3.420377 2.941900 3.440292 2.914995 14 C 3.420582 3.933783 3.439358 2.941769 2.527369 15 C 2.370014 3.610362 3.707048 2.738962 1.514379 16 H 2.401742 3.485841 4.640115 4.020095 1.106867 17 H 4.519389 3.757751 4.798745 5.322723 2.179460 18 H 4.435520 2.501508 2.910170 4.444790 3.518158 19 H 4.852387 4.070969 3.189712 4.005053 3.991491 20 H 4.071082 4.851644 4.003880 3.189320 3.469857 21 H 2.501103 4.434805 4.443430 2.908773 2.210538 22 H 3.486068 2.402093 4.020549 4.640536 2.188507 23 H 3.757227 4.519188 5.322173 4.797912 1.108558 11 12 13 14 15 11 C 0.000000 12 C 1.514295 0.000000 13 C 2.527380 1.434937 0.000000 14 C 2.914996 2.393492 1.366841 0.000000 15 C 2.537139 2.684840 2.393564 1.435065 0.000000 16 H 2.188502 3.294178 3.862117 3.429172 2.156549 17 H 1.108571 2.156542 2.985461 3.468622 3.282830 18 H 2.210544 1.090649 2.172894 3.369785 3.770983 19 H 3.469930 2.185789 1.085252 2.150404 3.398229 20 H 3.991461 3.398169 2.150425 1.085235 2.185872 21 H 3.518203 3.771126 3.369830 2.172880 1.090708 22 H 1.106870 2.156488 3.429069 3.862006 3.294014 23 H 2.179471 3.282574 3.468404 2.985210 2.156625 16 17 18 19 20 16 H 0.000000 17 H 2.893844 0.000000 18 H 4.184755 2.586265 0.000000 19 H 4.945381 3.777426 2.485842 0.000000 20 H 4.316599 4.474490 4.291582 2.521529 0.000000 21 H 2.510678 4.214428 4.853649 4.291591 2.485715 22 H 2.309447 1.762401 2.510483 4.316548 4.945250 23 H 1.762395 2.281432 4.214387 4.474310 3.777058 21 22 23 21 H 0.000000 22 H 4.184775 0.000000 23 H 2.585953 2.894038 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): 1.9667557 1.0927092 1.0035670 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 382.6927199790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250023025752E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=1.62D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.42D-06 Max=6.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.45D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.35D-08 Max=3.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.09D-09 Max=5.38D-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 -0.003105085 0.000000778 -0.001265785 2 6 -0.036704341 0.020566885 0.031577188 3 6 -0.036712361 -0.020595650 0.031544474 4 1 -0.000263145 0.000000088 -0.000189237 5 1 -0.000045727 -0.000000336 -0.000055082 6 1 0.003344367 -0.002412493 -0.002667371 7 1 0.003347547 0.002413494 -0.002670892 8 8 -0.000610140 0.001819643 -0.002368684 9 8 -0.000613025 -0.001818728 -0.002360446 10 6 -0.001681312 0.000167444 0.000207505 11 6 -0.001678714 -0.000165785 0.000204986 12 6 0.037001860 0.010717033 -0.036047042 13 6 0.003727809 0.009912027 0.008222096 14 6 0.003719641 -0.009920441 0.008200296 15 6 0.037008845 -0.010686209 -0.036080356 16 1 -0.000992329 -0.000178774 -0.000155924 17 1 0.000534610 -0.000331801 0.000873372 18 1 0.000142392 0.000308720 0.000089080 19 1 -0.003052141 -0.000768805 0.001064510 20 1 -0.003051551 0.000771534 0.001064389 21 1 0.000136086 -0.000307916 0.000092871 22 1 -0.000989107 0.000180131 -0.000156171 23 1 0.000535821 0.000329161 0.000876226 ------------------------------------------------------------------- Cartesian Forces: Max 0.037008845 RMS 0.012951034 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 = 0.000015484 at pt 45 Maximum DWI gradient std dev = 0.004619859 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 1.03154 # 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 2.361386 -0.000548 0.321843 2 6 0 0.520961 0.737913 -0.903773 3 6 0 0.520958 -0.736748 -0.904998 4 1 0 3.406832 -0.000598 -0.012211 5 1 0 2.199162 -0.001238 1.407915 6 1 0 0.330795 1.372841 -1.759022 7 1 0 0.330020 -1.370726 -1.760656 8 8 0 1.710671 -1.162116 -0.251763 9 8 0 1.711250 1.161959 -0.250342 10 6 0 -2.121910 0.772758 -0.577399 11 6 0 -2.122770 -0.770723 -0.578417 12 6 0 -0.966577 -1.338691 0.221857 13 6 0 -0.631531 -0.681387 1.464268 14 6 0 -0.630751 0.679088 1.465134 15 6 0 -0.964749 1.338363 0.223326 16 1 0 -2.074296 1.155637 -1.615073 17 1 0 -3.084639 -1.140943 -0.172075 18 1 0 -0.872709 -2.425583 0.185887 19 1 0 -0.236077 -1.266046 2.288057 20 1 0 -0.234764 1.262288 2.289679 21 1 0 -0.870299 2.425331 0.189281 22 1 0 -2.075306 -1.152293 -1.616584 23 1 0 -3.083229 1.143534 -0.170298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.331228 0.000000 3 C 2.331160 1.474662 0.000000 4 H 1.097520 3.109427 3.109221 0.000000 5 H 1.098121 2.950696 2.950747 1.864195 0.000000 6 H 3.215508 1.082011 2.283831 3.794692 3.925350 7 H 3.215686 2.284089 1.081913 3.794876 3.925433 8 O 1.449722 2.334661 1.422348 2.069655 2.083457 9 O 1.449654 1.422524 2.334622 2.069600 2.083483 10 C 4.637519 2.663175 3.061157 5.611106 4.817905 11 C 4.638027 3.061233 2.664039 5.611611 4.818373 12 C 3.588309 2.791432 1.960841 4.579518 3.635577 13 C 3.275092 2.991700 2.635283 4.353371 2.911804 14 C 3.274431 2.634695 2.991412 4.352769 2.911103 15 C 3.586860 1.959139 2.790435 4.578102 3.634297 16 H 4.976312 2.723197 3.289479 5.826561 5.360901 17 H 5.586023 4.131082 3.701470 6.592810 5.631505 18 H 4.044582 3.624552 2.446323 4.922831 4.099657 19 H 3.494897 3.844053 3.323982 4.490365 2.881802 20 H 3.493870 3.323285 3.843595 4.489410 2.880625 21 H 4.043050 2.444944 3.623781 4.921340 4.098158 22 H 4.976771 3.289617 2.723898 5.827028 5.361306 23 H 5.585245 3.700365 4.131030 6.592035 5.630711 6 7 8 9 10 6 H 0.000000 7 H 2.743567 0.000000 8 O 3.256055 2.055839 0.000000 9 O 2.055782 3.256276 2.324076 0.000000 10 C 2.787848 3.465052 4.305631 3.866725 0.000000 11 C 3.465353 2.788167 3.867191 4.306112 1.543481 12 C 3.599925 2.369081 2.724547 3.694182 2.536103 13 C 3.941513 3.435099 2.943090 3.438958 2.916191 14 C 3.435265 3.940880 3.438027 2.942956 2.530666 15 C 2.368402 3.598857 3.692693 2.723316 1.516605 16 H 2.419166 3.490623 4.642906 4.024039 1.107082 17 H 4.527991 3.773101 4.796020 5.320718 2.180226 18 H 4.433860 2.519585 2.908907 4.442701 3.517455 19 H 4.864558 4.089438 3.201768 4.016312 3.990480 20 H 4.089506 4.863841 4.015144 3.201366 3.467145 21 H 2.519177 4.433178 4.441363 2.907537 2.210277 22 H 3.490833 2.419518 4.024483 4.643316 2.188126 23 H 3.772557 4.527805 5.320164 4.795182 1.107854 11 12 13 14 15 11 C 0.000000 12 C 1.516511 0.000000 13 C 2.530679 1.444953 0.000000 14 C 2.916191 2.393731 1.360475 0.000000 15 C 2.536148 2.677054 2.393817 1.445090 0.000000 16 H 2.188120 3.289837 3.865045 3.434909 2.155039 17 H 1.107867 2.163440 2.984384 3.466199 3.285914 18 H 2.210288 1.091531 2.175924 3.366600 3.765257 19 H 3.467222 2.192736 1.084822 2.148608 3.402502 20 H 3.990447 3.402429 2.148626 1.084805 2.192824 21 H 3.517499 3.765394 3.366644 2.175901 1.091595 22 H 1.107086 2.154968 3.434805 3.864929 3.289676 23 H 2.180235 3.285642 3.465972 2.984124 2.163528 16 17 18 19 20 16 H 0.000000 17 H 2.894360 0.000000 18 H 4.184783 2.582842 0.000000 19 H 4.947527 3.765927 2.483736 0.000000 20 H 4.317677 4.467386 4.293402 2.528335 0.000000 21 H 2.513449 4.213335 4.850915 4.293409 2.483595 22 H 2.307931 1.762240 2.513247 4.317629 4.947391 23 H 1.762234 2.284479 4.213296 4.467198 3.765546 21 22 23 21 H 0.000000 22 H 4.184804 0.000000 23 H 2.582509 2.894560 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): 1.9704376 1.0958523 1.0060232 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 382.8702367015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336936143784E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=3.55D-04 Max=4.46D-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=3.72D-06 Max=5.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.84D-07 Max=9.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.32D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 -0.003829654 -0.000000045 -0.001474565 2 6 -0.040411901 0.020797051 0.034874812 3 6 -0.040435517 -0.020835474 0.034850340 4 1 -0.000323814 0.000000105 -0.000225163 5 1 -0.000062138 -0.000000301 -0.000063392 6 1 0.003306547 -0.002752048 -0.002428357 7 1 0.003312059 0.002754045 -0.002432981 8 8 -0.001297117 0.002105959 -0.002602151 9 8 -0.001302434 -0.002105236 -0.002595087 10 6 -0.001231234 0.000088833 0.000059042 11 6 -0.001229704 -0.000086659 0.000056161 12 6 0.041679753 0.012354698 -0.038671378 13 6 0.003721581 0.008415236 0.007624511 14 6 0.003717014 -0.008420909 0.007600846 15 6 0.041670235 -0.012318319 -0.038696802 16 1 -0.001211557 -0.000196784 -0.000170888 17 1 0.000755449 -0.000428531 0.001146727 18 1 0.000305607 0.000422638 -0.000044196 19 1 -0.003490596 -0.000888352 0.001127432 20 1 -0.003489297 0.000891772 0.001126899 21 1 0.000298374 -0.000421726 -0.000040224 22 1 -0.001208560 0.000198594 -0.000171291 23 1 0.000756903 0.000425453 0.001149703 ------------------------------------------------------------------- Cartesian Forces: Max 0.041679753 RMS 0.014117886 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 = 0.000011455 at pt 45 Maximum DWI gradient std dev = 0.003380870 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 1.28941 # 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 2.360067 -0.000548 0.321348 2 6 0 0.507775 0.744398 -0.892333 3 6 0 0.507762 -0.743247 -0.893563 4 1 0 3.405499 -0.000598 -0.013120 5 1 0 2.198892 -0.001239 1.407663 6 1 0 0.342797 1.362270 -1.767888 7 1 0 0.342046 -1.360147 -1.769541 8 8 0 1.710269 -1.161587 -0.252399 9 8 0 1.710846 1.161430 -0.250976 10 6 0 -2.122199 0.772771 -0.577404 11 6 0 -2.123058 -0.770736 -0.578422 12 6 0 -0.952823 -1.334571 0.209371 13 6 0 -0.630377 -0.678937 1.466536 14 6 0 -0.629597 0.676636 1.467394 15 6 0 -0.951001 1.334256 0.210834 16 1 0 -2.079233 1.154898 -1.615729 17 1 0 -3.081381 -1.142721 -0.167232 18 1 0 -0.871192 -2.423857 0.185410 19 1 0 -0.249862 -1.269619 2.292422 20 1 0 -0.248542 1.265874 2.294041 21 1 0 -0.868812 2.423609 0.188819 22 1 0 -2.080233 -1.151545 -1.617241 23 1 0 -3.079965 1.145299 -0.165444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.336440 0.000000 3 C 2.336374 1.487646 0.000000 4 H 1.097633 3.118467 3.118267 0.000000 5 H 1.098206 2.950564 2.950617 1.864007 0.000000 6 H 3.208047 1.084242 2.285796 3.783751 3.922801 7 H 3.208230 2.286060 1.084142 3.783931 3.922899 8 O 1.448943 2.342710 1.425526 2.068564 2.083498 9 O 1.448874 1.425704 2.342675 2.068510 2.083524 10 C 4.636430 2.648914 3.052042 5.609987 4.817822 11 C 4.636937 3.052123 2.649770 5.610492 4.818289 12 C 3.573149 2.769334 1.923392 4.563327 3.625877 13 C 3.273289 2.980861 2.620985 4.351760 2.909897 14 C 3.272627 2.620404 2.980566 4.351157 2.909198 15 C 3.571706 1.921701 2.768339 4.561917 3.624607 16 H 4.979428 2.717430 3.288924 5.829735 5.364690 17 H 5.581454 4.119348 3.683624 6.588460 5.627127 18 H 4.041280 3.619519 2.426962 4.919521 4.097365 19 H 3.508190 3.843558 3.316860 4.504176 2.896201 20 H 3.507162 3.316162 3.843096 4.503217 2.895026 21 H 4.039772 2.425620 3.618769 4.918058 4.095885 22 H 4.979878 3.289055 2.718112 5.830192 5.365087 23 H 5.580670 3.682522 4.119290 6.587680 5.626326 6 7 8 9 10 6 H 0.000000 7 H 2.722418 0.000000 8 O 3.246005 2.052604 0.000000 9 O 2.052539 3.246229 2.323018 0.000000 10 C 2.800172 3.470307 4.305250 3.866502 0.000000 11 C 3.470588 2.800518 3.866969 4.305729 1.543507 12 C 3.586243 2.365043 2.708360 3.679276 2.535221 13 C 3.946529 3.447005 2.943860 3.437749 2.917306 14 C 3.447128 3.945925 3.436820 2.943721 2.533436 15 C 2.364326 3.585200 3.677795 2.707133 1.519305 16 H 2.435649 3.494524 4.645977 4.028311 1.107242 17 H 4.534542 3.786095 4.792444 5.318041 2.181142 18 H 4.429887 2.534809 2.906707 4.439779 3.516437 19 H 4.874854 4.105860 3.214015 4.027809 3.989098 20 H 4.105879 4.874164 4.026645 3.213600 3.463947 21 H 2.534391 4.429239 4.438464 2.905366 2.209829 22 H 3.494715 2.436009 4.028747 4.646376 2.187697 23 H 3.785525 4.534374 5.317484 4.791602 1.107161 11 12 13 14 15 11 C 0.000000 12 C 1.519203 0.000000 13 C 2.533452 1.454061 0.000000 14 C 2.917306 2.394171 1.355573 0.000000 15 C 2.535277 2.668828 2.394270 1.454203 0.000000 16 H 2.187690 3.285916 3.868138 3.440323 2.154393 17 H 1.107174 2.170114 2.981898 3.463135 3.288900 18 H 2.209845 1.092603 2.178078 3.363764 3.759046 19 H 3.464029 2.199426 1.084336 2.147739 3.406577 20 H 3.989064 3.406491 2.147755 1.084320 2.199517 21 H 3.516480 3.759176 3.363808 2.178047 1.092671 22 H 1.107247 2.154313 3.440221 3.868018 3.285762 23 H 2.181149 3.288613 3.462900 2.981628 2.170202 16 17 18 19 20 16 H 0.000000 17 H 2.895081 0.000000 18 H 4.184608 2.578876 0.000000 19 H 4.949598 3.752799 2.481495 0.000000 20 H 4.318569 4.459167 4.295129 2.535495 0.000000 21 H 2.516176 4.212000 4.847468 4.295134 2.481339 22 H 2.306444 1.762073 2.515970 4.318526 4.949458 23 H 1.762068 2.288021 4.211965 4.458971 3.752407 21 22 23 21 H 0.000000 22 H 4.184630 0.000000 23 H 2.578522 2.895285 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): 1.9745332 1.0992416 1.0086289 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 383.0786562232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000063 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429238277463E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=7.25D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.91D-07 Max=6.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.07D-08 Max=8.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.55D-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 -0.004479698 -0.000000946 -0.001633732 2 6 -0.042342748 0.019960779 0.036742848 3 6 -0.042384988 -0.020009529 0.036731238 4 1 -0.000379392 0.000000086 -0.000255010 5 1 -0.000080579 -0.000000237 -0.000070121 6 1 0.003032738 -0.002958597 -0.002018048 7 1 0.003039781 0.002961357 -0.002022871 8 8 -0.002128945 0.002321454 -0.002722807 9 8 -0.002136058 -0.002321205 -0.002717135 10 6 -0.000546965 0.000001621 -0.000097234 11 6 -0.000545683 0.000000800 -0.000100387 12 6 0.044688810 0.013501318 -0.039614774 13 6 0.003531955 0.006716220 0.006557066 14 6 0.003530772 -0.006718553 0.006533223 15 6 0.044657519 -0.013458321 -0.039627201 16 1 -0.001400218 -0.000193829 -0.000169256 17 1 0.000981863 -0.000508268 0.001413799 18 1 0.000497792 0.000529997 -0.000208153 19 1 -0.003806814 -0.000967209 0.001118358 20 1 -0.003804846 0.000971205 0.001117531 21 1 0.000489946 -0.000528826 -0.000204145 22 1 -0.001397570 0.000196046 -0.000169846 23 1 0.000983328 0.000504638 0.001416659 ------------------------------------------------------------------- Cartesian Forces: Max 0.044688810 RMS 0.014709793 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 = 0.000008378 at pt 45 Maximum DWI gradient std dev = 0.002547142 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 1.54728 # 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 2.358589 -0.000548 0.320824 2 6 0 0.494529 0.750367 -0.880770 3 6 0 0.494500 -0.749233 -0.882002 4 1 0 3.404003 -0.000598 -0.014108 5 1 0 2.198557 -0.001240 1.407395 6 1 0 0.353223 1.351369 -1.774828 7 1 0 0.352499 -1.349235 -1.776499 8 8 0 1.709672 -1.161029 -0.253036 9 8 0 1.710247 1.160871 -0.251613 10 6 0 -2.122243 0.772758 -0.577454 11 6 0 -2.123101 -0.770721 -0.578473 12 6 0 -0.938683 -1.330266 0.197086 13 6 0 -0.629326 -0.677067 1.468379 14 6 0 -0.628547 0.674767 1.469229 15 6 0 -0.936875 1.329965 0.198548 16 1 0 -2.084687 1.154222 -1.616338 17 1 0 -3.077379 -1.144713 -0.161548 18 1 0 -0.868982 -2.421797 0.184322 19 1 0 -0.264300 -1.273334 2.296548 20 1 0 -0.262972 1.269605 2.298164 21 1 0 -0.866631 2.421555 0.187747 22 1 0 -2.085677 -1.150861 -1.617853 23 1 0 -3.075958 1.147277 -0.159750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.341457 0.000000 3 C 2.341398 1.499601 0.000000 4 H 1.097756 3.127313 3.127123 0.000000 5 H 1.098293 2.950309 2.950363 1.863805 0.000000 6 H 3.200145 1.086513 2.286838 3.772957 3.919356 7 H 3.200330 2.287101 1.086412 3.773131 3.919464 8 O 1.448145 2.350331 1.428921 2.067473 2.083543 9 O 1.448077 1.429098 2.350304 2.067420 2.083568 10 C 4.634950 2.634388 3.042458 5.608460 4.817469 11 C 4.635456 3.042546 2.635228 5.608964 4.817936 12 C 3.557452 2.746800 1.885748 4.546597 3.615721 13 C 3.271422 2.969700 2.606239 4.350072 2.908159 14 C 3.270760 2.605669 2.969394 4.349467 2.907460 15 C 3.556023 1.884086 2.745813 4.545200 3.614464 16 H 4.982850 2.712290 3.288555 5.833221 5.368820 17 H 5.575979 4.106962 3.665211 6.583240 5.621798 18 H 4.037115 3.613338 2.406990 4.915280 4.094484 19 H 3.521792 3.842726 3.309628 4.518344 2.911096 20 H 3.520759 3.308933 3.842255 4.517380 2.909921 21 H 4.035634 2.405692 3.612608 4.913846 4.093025 22 H 4.983291 3.288682 2.712950 5.833669 5.369210 23 H 5.575191 3.664121 4.106893 6.582455 5.620991 6 7 8 9 10 6 H 0.000000 7 H 2.700605 0.000000 8 O 3.235421 2.048970 0.000000 9 O 2.048899 3.235644 2.321900 0.000000 10 C 2.810059 3.473458 4.304457 3.865848 0.000000 11 C 3.473718 2.810435 3.866316 4.304933 1.543480 12 C 3.570523 2.358506 2.691661 3.663868 2.534450 13 C 3.949474 3.456157 2.944215 3.436567 2.918256 14 C 3.456237 3.948897 3.435638 2.944071 2.535674 15 C 2.357758 3.569511 3.662402 2.690445 1.522418 16 H 2.450998 3.497545 4.649316 4.032870 1.107342 17 H 4.538957 3.796572 4.787953 5.314620 2.182190 18 H 4.423668 2.547003 2.903494 4.435986 3.515131 19 H 4.883289 4.120184 3.226385 4.039470 3.987271 20 H 4.120151 4.882623 4.038307 3.225954 3.460191 21 H 2.546575 4.423053 4.434697 2.902182 2.209214 22 H 3.497718 2.451372 4.033300 4.649705 2.187253 23 H 3.795973 4.538807 5.314059 4.787105 1.106487 11 12 13 14 15 11 C 0.000000 12 C 1.522311 0.000000 13 C 2.535693 1.462380 0.000000 14 C 2.918256 2.394721 1.351834 0.000000 15 C 2.534518 2.660233 2.394835 1.462526 0.000000 16 H 2.187246 3.282455 3.871327 3.445424 2.154569 17 H 1.106499 2.176481 2.977972 3.459294 3.291725 18 H 2.209236 1.093829 2.179523 3.361176 3.752404 19 H 3.460276 2.205850 1.083810 2.147610 3.410444 20 H 3.987236 3.410344 2.147624 1.083794 2.205941 21 H 3.515173 3.752525 3.361218 2.179484 1.093901 22 H 1.107347 2.154481 3.445325 3.871204 3.282310 23 H 2.182196 3.291428 3.459052 2.977694 2.176563 16 17 18 19 20 16 H 0.000000 17 H 2.896023 0.000000 18 H 4.184283 2.574410 0.000000 19 H 4.951516 3.737940 2.479134 0.000000 20 H 4.319176 4.449719 4.296746 2.542940 0.000000 21 H 2.518832 4.210425 4.843354 4.296749 2.478962 22 H 2.305083 1.761912 2.518623 4.319138 4.951373 23 H 1.761907 2.291991 4.210394 4.449514 3.737538 21 22 23 21 H 0.000000 22 H 4.184306 0.000000 23 H 2.574036 2.896231 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): 1.9790527 1.1028852 1.0113950 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 383.3192882362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000096 0.000000 0.000018 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523795697318E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.06D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.51D-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=3.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.47D-08 Max=5.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.94D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005051847 -0.000001892 -0.001747762 2 6 -0.042857257 0.018525678 0.037477988 3 6 -0.042919914 -0.018585118 0.037482452 4 1 -0.000429906 0.000000021 -0.000279917 5 1 -0.000100964 -0.000000151 -0.000075561 6 1 0.002615644 -0.003048221 -0.001545061 7 1 0.002623348 0.003051385 -0.001549255 8 8 -0.003044867 0.002474284 -0.002757370 9 8 -0.003052900 -0.002474894 -0.002753272 10 6 0.000283046 -0.000080717 -0.000228690 11 6 0.000285097 0.000083217 -0.000232150 12 6 0.046291352 0.014167848 -0.039372353 13 6 0.003243216 0.005172432 0.005294963 14 6 0.003244620 -0.005171227 0.005272325 15 6 0.046234199 -0.014117006 -0.039367707 16 1 -0.001553240 -0.000172203 -0.000151734 17 1 0.001200656 -0.000566186 0.001661454 18 1 0.000698405 0.000618293 -0.000378677 19 1 -0.004026076 -0.001011301 0.001057269 20 1 -0.004023494 0.001015754 0.001056303 21 1 0.000690109 -0.000616698 -0.000374663 22 1 -0.001551090 0.000174777 -0.000152531 23 1 0.001201863 0.000561924 0.001663949 ------------------------------------------------------------------- Cartesian Forces: Max 0.046291352 RMS 0.014867936 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 = 0.000006548 at pt 45 Maximum DWI gradient std dev = 0.002019795 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 1.80516 # 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 2.356944 -0.000549 0.320269 2 6 0 0.481288 0.755845 -0.869114 3 6 0 0.481236 -0.754731 -0.870342 4 1 0 3.402327 -0.000598 -0.015183 5 1 0 2.198143 -0.001240 1.407109 6 1 0 0.361981 1.340270 -1.779977 7 1 0 0.361285 -1.338124 -1.781662 8 8 0 1.708855 -1.160440 -0.253675 9 8 0 1.709428 1.160283 -0.252251 10 6 0 -2.122015 0.772720 -0.577538 11 6 0 -2.122873 -0.770683 -0.578559 12 6 0 -0.924215 -1.325818 0.185004 13 6 0 -0.628374 -0.675641 1.469821 14 6 0 -0.627594 0.673342 1.470665 15 6 0 -0.922429 1.325534 0.186470 16 1 0 -2.090647 1.153655 -1.616861 17 1 0 -3.072594 -1.146881 -0.154987 18 1 0 -0.866035 -2.419446 0.182619 19 1 0 -0.279421 -1.277166 2.300387 20 1 0 -0.278083 1.273453 2.301999 21 1 0 -0.863716 2.419211 0.186059 22 1 0 -2.091631 -1.150283 -1.618380 23 1 0 -3.071170 1.149428 -0.153180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346242 0.000000 3 C 2.346194 1.510577 0.000000 4 H 1.097886 3.135901 3.135728 0.000000 5 H 1.098381 2.949909 2.949967 1.863592 0.000000 6 H 3.191975 1.088787 2.287070 3.762463 3.915183 7 H 3.192158 2.287324 1.088688 3.762627 3.915299 8 O 1.447335 2.357507 1.432456 2.066388 2.083591 9 O 1.447268 1.432627 2.357493 2.066337 2.083615 10 C 4.633041 2.619635 3.032450 5.606480 4.816804 11 C 4.633546 3.032550 2.620453 5.606983 4.817271 12 C 3.541276 2.723954 1.848022 4.529376 3.605158 13 C 3.269456 2.958229 2.591110 4.348272 2.906535 14 C 3.268792 2.590558 2.957906 4.347666 2.905837 15 C 3.539870 1.846408 2.722981 4.528002 3.603922 16 H 4.986554 2.707808 3.288435 5.836989 5.373258 17 H 5.569544 4.093949 3.646261 6.577090 5.615452 18 H 4.032072 3.606092 2.386450 4.910078 4.091000 19 H 3.535680 3.841556 3.302281 4.532853 2.926475 20 H 3.534643 3.301594 3.841073 4.531882 2.925297 21 H 4.030620 2.385207 3.605383 4.908675 4.089563 22 H 4.986989 3.288561 2.708443 5.837430 5.373643 23 H 5.568753 3.645192 4.093864 6.576303 5.614641 6 7 8 9 10 6 H 0.000000 7 H 2.678395 0.000000 8 O 3.224472 2.045058 0.000000 9 O 2.044984 3.224691 2.320724 0.000000 10 C 2.817482 3.474530 4.303204 3.864709 0.000000 11 C 3.474770 2.817887 3.865178 4.303677 1.543404 12 C 3.552953 2.349561 2.674481 3.648008 2.533784 13 C 3.950428 3.462723 2.944165 3.435326 2.918971 14 C 3.462762 3.949874 3.434399 2.944015 2.537381 15 C 2.348795 3.551977 3.646567 2.673285 1.525883 16 H 2.465120 3.499727 4.652906 4.037670 1.107379 17 H 4.541235 3.804494 4.782487 5.310386 2.183350 18 H 4.415345 2.556164 2.899226 4.431319 3.513581 19 H 4.889963 4.132474 3.238842 4.051251 3.984927 20 H 4.132393 4.889317 4.050090 3.238395 3.455800 21 H 2.555728 4.414762 4.430056 2.897945 2.208467 22 H 3.499883 2.465510 4.038096 4.653287 2.186829 23 H 3.803868 4.541103 5.309824 4.781637 1.105840 11 12 13 14 15 11 C 0.000000 12 C 1.525773 0.000000 13 C 2.537404 1.470036 0.000000 14 C 2.918970 2.395318 1.348983 0.000000 15 C 2.533863 2.651353 2.395445 1.470183 0.000000 16 H 2.186821 3.279492 3.874554 3.450223 2.155524 17 H 1.105852 2.182463 2.972588 3.454559 3.294334 18 H 2.208495 1.095177 2.180418 3.358757 3.745406 19 H 3.455889 2.212006 1.083255 2.148056 3.414110 20 H 3.984892 3.413996 2.148068 1.083240 2.212093 21 H 3.513622 3.745518 3.358800 2.180372 1.095252 22 H 1.107384 2.155427 3.450129 3.874430 3.279358 23 H 2.183355 3.294029 3.454310 2.972304 2.182536 16 17 18 19 20 16 H 0.000000 17 H 2.897199 0.000000 18 H 4.183880 2.569494 0.000000 19 H 4.953207 3.721243 2.476663 0.000000 20 H 4.319399 4.438929 4.298251 2.550620 0.000000 21 H 2.521411 4.208618 4.838658 4.298253 2.476475 22 H 2.303939 1.761767 2.521201 4.319368 4.953063 23 H 1.761762 2.296309 4.208591 4.438717 3.720836 21 22 23 21 H 0.000000 22 H 4.183905 0.000000 23 H 2.569102 2.897409 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): 1.9839826 1.1067879 1.0143291 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 383.5924959028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000129 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618176880907E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.93D-05 Max=8.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.07D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.60D-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 -0.005544817 -0.000002896 -0.001821063 2 6 -0.042168664 0.016749955 0.037238630 3 6 -0.042252563 -0.016820083 0.037261432 4 1 -0.000475282 -0.000000100 -0.000300617 5 1 -0.000123072 -0.000000043 -0.000079914 6 1 0.002126154 -0.003040030 -0.001078467 7 1 0.002133696 0.003043158 -0.001081370 8 8 -0.003992085 0.002567683 -0.002723565 9 8 -0.004000057 -0.002569606 -0.002721218 10 6 0.001191541 -0.000151109 -0.000317434 11 6 0.001195516 0.000153610 -0.000321316 12 6 0.046637788 0.014361125 -0.038205737 13 6 0.002897641 0.003896590 0.003992419 14 6 0.002900554 -0.003891845 0.003972293 15 6 0.046551803 -0.014301286 -0.038180864 16 1 -0.001667297 -0.000135315 -0.000119748 17 1 0.001402341 -0.000600162 0.001880018 18 1 0.000891752 0.000679467 -0.000538315 19 1 -0.004164184 -0.001025701 0.000959445 20 1 -0.004161048 0.001030474 0.000958524 21 1 0.000883071 -0.000677286 -0.000534261 22 1 -0.001665784 0.000138190 -0.000120762 23 1 0.001402995 0.000595211 0.001881891 ------------------------------------------------------------------- Cartesian Forces: Max 0.046637788 RMS 0.014664216 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= -0.0010763325 Current lowest Hessian eigenvalue = 0.0005780524 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005591 at pt 67 Maximum DWI gradient std dev = 0.001687371 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 = 2.06304 # 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 2.355113 -0.000550 0.319683 2 6 0 0.468112 0.760859 -0.857396 3 6 0 0.468030 -0.759768 -0.858613 4 1 0 3.400449 -0.000598 -0.016354 5 1 0 2.197631 -0.001240 1.406802 6 1 0 0.369052 1.329059 -1.783523 7 1 0 0.368383 -1.326902 -1.785218 8 8 0 1.707793 -1.159823 -0.254314 9 8 0 1.708365 1.159665 -0.252889 10 6 0 -2.121486 0.772662 -0.577645 11 6 0 -2.122342 -0.770624 -0.578667 12 6 0 -0.909467 -1.321273 0.173125 13 6 0 -0.627515 -0.674548 1.470886 14 6 0 -0.626734 0.672251 1.471725 15 6 0 -0.907713 1.321009 0.174603 16 1 0 -2.097109 1.153238 -1.617257 17 1 0 -3.066979 -1.149186 -0.147500 18 1 0 -0.862318 -2.416856 0.180311 19 1 0 -0.295297 -1.281100 2.303905 20 1 0 -0.293945 1.277406 2.305514 21 1 0 -0.860032 2.416630 0.183767 22 1 0 -2.098088 -1.149855 -1.618780 23 1 0 -3.065554 1.151712 -0.145687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.350752 0.000000 3 C 2.350719 1.520627 0.000000 4 H 1.098020 3.144164 3.144013 0.000000 5 H 1.098467 2.949343 2.949405 1.863370 0.000000 6 H 3.183674 1.091044 2.286582 3.752365 3.910444 7 H 3.183852 2.286820 1.090948 3.752517 3.910565 8 O 1.446516 2.364220 1.436048 2.065311 2.083642 9 O 1.446452 1.436211 2.364224 2.065262 2.083665 10 C 4.630658 2.604691 3.022065 5.603994 4.815779 11 C 4.631161 3.022181 2.605478 5.604494 4.816244 12 C 3.524666 2.700920 1.810322 4.511702 3.594232 13 C 3.267356 2.946471 2.575665 4.346331 2.904979 14 C 3.266692 2.575139 2.946126 4.345723 2.904281 15 C 3.523294 1.808780 2.699970 4.510362 3.593024 16 H 4.990516 2.704017 3.288627 5.841007 5.377968 17 H 5.562078 4.080330 3.626791 6.569937 5.608008 18 H 4.026142 3.597881 2.365402 4.903892 4.086902 19 H 3.549876 3.840080 3.294840 4.547727 2.942367 20 H 3.548832 3.294169 3.839581 4.546748 2.941186 21 H 4.024723 2.364226 3.597195 4.902524 4.085488 22 H 4.990946 3.288756 2.704623 5.841444 5.378352 23 H 5.561287 3.625753 4.080225 6.569150 5.607195 6 7 8 9 10 6 H 0.000000 7 H 2.655962 0.000000 8 O 3.213291 2.040981 0.000000 9 O 2.040905 3.213502 2.319488 0.000000 10 C 2.822498 3.473593 4.301444 3.863029 0.000000 11 C 3.473815 2.822928 3.863498 4.301914 1.543287 12 C 3.533743 2.338384 2.656844 3.631746 2.533222 13 C 3.949528 3.466928 2.943718 3.433959 2.919392 14 C 3.466933 3.948993 3.433034 2.943561 2.538559 15 C 2.337616 3.532811 3.630340 2.655681 1.529643 16 H 2.478004 3.501136 4.656731 4.042668 1.107350 17 H 4.541429 3.809910 4.775979 5.305262 2.184601 18 H 4.405087 2.562406 2.893873 4.425784 3.511841 19 H 4.895034 4.142885 3.251394 4.063150 3.981989 20 H 4.142760 4.894404 4.061990 3.250929 3.450692 21 H 2.561969 4.404536 4.424552 2.892627 2.207634 22 H 3.501276 2.478412 4.043093 4.657104 2.186454 23 H 3.809261 4.541312 5.304700 4.775128 1.105228 11 12 13 14 15 11 C 0.000000 12 C 1.529533 0.000000 13 C 2.538584 1.477137 0.000000 14 C 2.919390 2.395921 1.346800 0.000000 15 C 2.533312 2.642283 2.396062 1.477281 0.000000 16 H 2.186447 3.277066 3.877775 3.454729 2.157214 17 H 1.105239 2.187984 2.965710 3.448813 3.296672 18 H 2.207666 1.096620 2.180906 3.356461 3.738145 19 H 3.450783 2.217891 1.082679 2.148943 3.417595 20 H 3.981955 3.417467 2.148953 1.082666 2.217971 21 H 3.511883 3.738245 3.356505 2.180853 1.096696 22 H 1.107356 2.157111 3.454640 3.877650 3.276948 23 H 2.184605 3.296363 3.448561 2.965425 2.188041 16 17 18 19 20 16 H 0.000000 17 H 2.898618 0.000000 18 H 4.183483 2.564172 0.000000 19 H 4.954598 3.702568 2.474086 0.000000 20 H 4.319138 4.426662 4.299663 2.558507 0.000000 21 H 2.523927 4.206590 4.833488 4.299666 2.473883 22 H 2.303093 1.761651 2.523717 4.319113 4.954454 23 H 1.761648 2.300899 4.206567 4.426444 3.702162 21 22 23 21 H 0.000000 22 H 4.183512 0.000000 23 H 2.563764 2.898828 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): 1.9892959 1.1109557 1.0174391 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 383.8983147194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000163 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710281641977E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005955982 -0.000003992 -0.001856814 2 6 -0.040385611 0.014763096 0.036087425 3 6 -0.040490436 -0.014843380 0.036129857 4 1 -0.000515119 -0.000000274 -0.000317323 5 1 -0.000146628 0.000000079 -0.000083289 6 1 0.001617070 -0.002951909 -0.000660469 7 1 0.001623752 0.002954536 -0.000661617 8 8 -0.004921994 0.002600963 -0.002632253 9 8 -0.004928914 -0.002604728 -0.002631867 10 6 0.002125641 -0.000205643 -0.000353031 11 6 0.002132783 0.000208143 -0.000357514 12 6 0.045793689 0.014078356 -0.036232045 13 6 0.002512664 0.002888493 0.002734964 14 6 0.002515896 -0.002880285 0.002718650 15 6 0.045677292 -0.014008717 -0.036184883 16 1 -0.001739754 -0.000086777 -0.000075048 17 1 0.001578956 -0.000609236 0.002061527 18 1 0.001065506 0.000708042 -0.000674659 19 1 -0.004229302 -0.001014054 0.000836641 20 1 -0.004225701 0.001018991 0.000835978 21 1 0.001056454 -0.000705145 -0.000670489 22 1 -0.001738997 0.000089885 -0.000076267 23 1 0.001578736 0.000603556 0.002062525 ------------------------------------------------------------------- Cartesian Forces: Max 0.045793689 RMS 0.014128027 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 = 0.001488307 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 2.32093 # 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 2.353072 -0.000552 0.319064 2 6 0 0.455066 0.765428 -0.845645 3 6 0 0.454946 -0.764366 -0.846845 4 1 0 3.398334 -0.000600 -0.017641 5 1 0 2.196999 -0.001239 1.406470 6 1 0 0.374472 1.317767 -1.785683 7 1 0 0.373827 -1.315602 -1.787380 8 8 0 1.706454 -1.159175 -0.254955 9 8 0 1.707024 1.159016 -0.253530 10 6 0 -2.120621 0.772586 -0.577758 11 6 0 -2.121474 -0.770547 -0.578782 12 6 0 -0.894479 -1.316681 0.161458 13 6 0 -0.626750 -0.673704 1.471597 14 6 0 -0.625968 0.671410 1.472430 15 6 0 -0.892769 1.316443 0.162955 16 1 0 -2.104085 1.153012 -1.617477 17 1 0 -3.060462 -1.151590 -0.139011 18 1 0 -0.857786 -2.414089 0.177412 19 1 0 -0.312057 -1.285137 2.307082 20 1 0 -0.310691 1.281462 2.308689 21 1 0 -0.855537 2.413877 0.180885 22 1 0 -2.105063 -1.149617 -1.619005 23 1 0 -3.059039 1.154093 -0.137197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.354931 0.000000 3 C 2.354918 1.529794 0.000000 4 H 1.098155 3.152018 3.151897 0.000000 5 H 1.098549 2.948581 2.948650 1.863142 0.000000 6 H 3.175340 1.093273 2.285426 3.742701 3.905282 7 H 3.175512 2.285640 1.093183 3.742841 3.905404 8 O 1.445690 2.370440 1.439612 2.064237 2.083694 9 O 1.445627 1.439761 2.370468 2.064191 2.083715 10 C 4.627738 2.589590 3.011340 5.600930 4.814333 11 C 4.628237 3.011476 2.590334 5.601427 4.814796 12 C 3.507652 2.677818 1.772759 4.493595 3.582971 13 C 3.265088 2.934457 2.559972 4.344215 2.903447 14 C 3.264424 2.559482 2.934086 4.343607 2.902748 15 C 3.506327 1.771314 2.676900 4.492303 3.581798 16 H 4.994712 2.700962 3.289202 5.845247 5.382924 17 H 5.553473 4.066106 3.606807 6.561673 5.599349 18 H 4.019307 3.588809 2.343918 4.896686 4.082173 19 H 3.564447 3.838357 3.287362 4.563045 2.958861 20 H 3.563397 3.286716 3.837839 4.562057 2.957673 21 H 4.017926 2.342825 3.588150 4.895358 4.080786 22 H 4.995140 3.289337 2.701535 5.845681 5.383308 23 H 5.552686 3.605814 4.065978 6.560891 5.598539 6 7 8 9 10 6 H 0.000000 7 H 2.633370 0.000000 8 O 3.201961 2.036834 0.000000 9 O 2.036760 3.202163 2.318192 0.000000 10 C 2.825207 3.470733 4.299117 3.860740 0.000000 11 C 3.470938 2.825654 3.861208 4.299581 1.543134 12 C 3.513107 2.325204 2.638761 3.615122 2.532766 13 C 3.946933 3.469023 2.942873 3.432408 2.919463 14 C 3.469000 3.946412 3.431485 2.942711 2.539192 15 C 2.324456 3.512227 3.613765 2.637644 1.533642 16 H 2.489715 3.501853 4.660782 4.047831 1.107254 17 H 4.539606 3.812920 4.768332 5.299144 2.185922 18 H 4.393058 2.565921 2.887399 4.419393 3.509976 19 H 4.898690 4.151624 3.264090 4.075206 3.978370 20 H 4.151464 4.898070 4.074046 3.263607 3.444761 21 H 2.565496 4.392541 4.418196 2.886193 2.206765 22 H 3.501979 2.490140 4.048257 4.661149 2.186161 23 H 3.812256 4.539501 5.298585 4.767485 1.104659 11 12 13 14 15 11 C 0.000000 12 C 1.533536 0.000000 13 C 2.539219 1.483767 0.000000 14 C 2.919461 2.396509 1.345114 0.000000 15 C 2.532867 2.633125 2.396663 1.483906 0.000000 16 H 2.186154 3.275232 3.880952 3.458945 2.159614 17 H 1.104668 2.192947 2.957260 3.441923 3.298675 18 H 2.206800 1.098137 2.181108 3.354268 3.730724 19 H 3.444851 2.223491 1.082089 2.150177 3.420924 20 H 3.978337 3.420784 2.150184 1.082078 2.223559 21 H 3.510021 3.730812 3.354316 2.181051 1.098212 22 H 1.107261 2.159507 3.458862 3.880829 3.275132 23 H 2.185925 3.298369 3.441670 2.956978 2.192983 16 17 18 19 20 16 H 0.000000 17 H 2.900295 0.000000 18 H 4.183193 2.558478 0.000000 19 H 4.955613 3.681702 2.471405 0.000000 20 H 4.318280 4.412734 4.301018 2.566601 0.000000 21 H 2.526412 4.204353 4.827968 4.301022 2.471188 22 H 2.302630 1.761583 2.526204 4.318263 4.955472 23 H 1.761581 2.305684 4.204333 4.412511 3.681304 21 22 23 21 H 0.000000 22 H 4.183229 0.000000 23 H 2.558057 2.900501 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): 1.9949589 1.1154010 1.0207366 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 384.2369245570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798114527962E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.66D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006278544 -0.000005232 -0.001856049 2 6 -0.037545357 0.012621257 0.034022126 3 6 -0.037669099 -0.012710348 0.034084123 4 1 -0.000548505 -0.000000501 -0.000329658 5 1 -0.000171391 0.000000211 -0.000085668 6 1 0.001127293 -0.002798238 -0.000316084 7 1 0.001132597 0.002799924 -0.000315227 8 8 -0.005786175 0.002569956 -0.002489250 9 8 -0.005791124 -0.002576149 -0.002491078 10 6 0.003040271 -0.000241390 -0.000327333 11 6 0.003051849 0.000243951 -0.000332647 12 6 0.043762671 0.013305373 -0.033483987 13 6 0.002091225 0.002106881 0.001573262 14 6 0.002093529 -0.002095310 0.001562060 15 6 0.043616322 -0.013225837 -0.033414031 16 1 -0.001767664 -0.000030079 -0.000019320 17 1 0.001722639 -0.000592555 0.002198089 18 1 0.001209289 0.000700070 -0.000778601 19 1 -0.004223546 -0.000978082 0.000698205 20 1 -0.004219601 0.000983002 0.000698037 21 1 0.001199861 -0.000696376 -0.000774231 22 1 -0.001767746 0.000033342 -0.000020714 23 1 0.001721207 0.000586130 0.002197974 ------------------------------------------------------------------- Cartesian Forces: Max 0.043762671 RMS 0.013263130 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 = 0.000005382 at pt 29 Maximum DWI gradient std dev = 0.001402036 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 2.57881 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. 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 2.366994 -0.000554 0.324416 2 6 0 0.597463 0.693210 -0.970972 3 6 0 0.597436 -0.691997 -0.972099 4 1 0 3.412482 -0.000601 -0.008114 5 1 0 2.200163 -0.001226 1.409500 6 1 0 0.242882 1.422211 -1.673995 7 1 0 0.242249 -1.420102 -1.675688 8 8 0 1.711069 -1.164767 -0.247958 9 8 0 1.711647 1.164606 -0.246556 10 6 0 -2.117600 0.772199 -0.577920 11 6 0 -2.118480 -0.770158 -0.578943 12 6 0 -1.041726 -1.360843 0.298897 13 6 0 -0.639965 -0.710752 1.444873 14 6 0 -0.639153 0.708485 1.445773 15 6 0 -1.039966 1.360439 0.300460 16 1 0 -2.051558 1.159083 -1.611281 17 1 0 -3.094658 -1.134722 -0.190881 18 1 0 -0.876868 -2.431331 0.183286 19 1 0 -0.166325 -1.248696 2.261019 20 1 0 -0.164980 1.244891 2.262608 21 1 0 -0.874372 2.431034 0.186581 22 1 0 -2.052740 -1.155751 -1.612826 23 1 0 -3.093251 1.137411 -0.189174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300126 0.000000 3 C 2.300083 1.385207 0.000000 4 H 1.097097 3.054963 3.054796 0.000000 5 H 1.097835 2.952547 2.952611 1.865302 0.000000 6 H 3.244959 1.073039 2.255714 3.853039 3.919830 7 H 3.245008 2.255856 1.073001 3.853072 3.919824 8 O 1.453699 2.283625 1.409989 2.075479 2.083316 9 O 1.453646 1.410105 2.283605 2.075428 2.083347 10 C 4.639282 2.744503 3.109770 5.612816 4.815714 11 C 4.639809 3.109900 2.745338 5.613342 4.816206 12 C 3.670206 2.918671 2.179367 4.667385 3.686711 13 C 3.286580 3.055919 2.715375 4.363234 2.927627 14 C 3.285894 2.714794 3.055586 4.362607 2.926896 15 C 3.668822 2.177822 2.917702 4.666041 3.685450 16 H 4.961379 2.764841 3.294270 5.811259 5.343086 17 H 5.601921 4.193046 3.799719 6.607761 5.646341 18 H 4.056013 3.642625 2.556124 4.933924 4.108178 19 H 3.424324 3.847094 3.368426 4.417529 2.807406 20 H 3.423246 3.367746 3.846575 4.416522 2.806154 21 H 4.054390 2.554655 3.641715 4.932330 4.106603 22 H 4.962000 3.294573 2.765688 5.811895 5.343647 23 H 5.601162 3.798670 4.192955 6.606997 5.645572 6 7 8 9 10 6 H 0.000000 7 H 2.842313 0.000000 8 O 3.298728 2.064229 0.000000 9 O 2.064270 3.298827 2.329373 0.000000 10 C 2.682494 3.402964 4.303419 3.863536 0.000000 11 C 3.403183 2.682967 3.864028 4.303912 1.542357 12 C 3.645259 2.356075 2.813429 3.775774 2.544834 13 C 3.880243 3.319544 2.932433 3.450793 2.911054 14 C 3.319691 3.879597 3.449832 2.932283 2.507029 15 C 2.355417 3.644261 3.774337 2.812285 1.509593 16 H 2.310330 3.452229 4.627773 4.003025 1.105385 17 H 4.458331 3.663474 4.806160 5.328281 2.177336 18 H 4.421891 2.393907 2.913345 4.451509 3.518729 19 H 4.773419 3.961562 3.134744 3.954584 3.993878 20 H 3.961646 4.772651 3.953347 3.134339 3.479190 21 H 2.393267 4.421101 4.450070 2.911863 2.209482 22 H 3.452465 2.311018 4.003649 4.628321 2.189117 23 H 3.662730 4.458268 5.327755 4.805317 1.111934 11 12 13 14 15 11 C 0.000000 12 C 1.509606 0.000000 13 C 2.507064 1.377422 0.000000 14 C 2.911060 2.399897 1.419238 0.000000 15 C 2.544796 2.721283 2.399899 1.377475 0.000000 16 H 2.189102 3.319422 3.850838 3.397573 2.172237 17 H 1.111946 2.122626 2.980095 3.479304 3.269405 18 H 2.209545 1.089261 2.146652 3.392466 3.797085 19 H 3.479267 2.151471 1.086192 2.172269 3.378555 20 H 3.993870 3.378563 2.172289 1.086182 2.151506 21 H 3.518730 3.797230 3.392502 2.146641 1.089295 22 H 1.105404 2.172302 3.397570 3.850797 3.319275 23 H 2.177365 3.269287 3.479142 2.979870 2.122607 16 17 18 19 20 16 H 0.000000 17 H 2.892600 0.000000 18 H 4.182276 2.596110 0.000000 19 H 4.934188 3.820987 2.494087 0.000000 20 H 4.309705 4.501687 4.283103 2.493588 0.000000 21 H 2.497185 4.217436 4.862367 4.283111 2.494006 22 H 2.314835 1.762942 2.497158 4.309742 4.934137 23 H 1.762947 2.272134 4.217464 4.501539 3.820675 21 22 23 21 H 0.000000 22 H 4.182278 0.000000 23 H 2.595780 2.892757 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): 1.9490216 1.0784175 0.9917824 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 381.9777028631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= 0.000513 -0.000002 0.000662 Rot= 1.000000 0.000001 -0.000480 0.000000 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.711756758733E-02 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.33D-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=9.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-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 0.000649390 -0.000003406 0.000360853 2 6 0.007980194 -0.002537013 -0.007728764 3 6 0.007941823 0.002529357 -0.007700429 4 1 0.000045363 0.000000195 0.000034194 5 1 0.000014248 0.000000034 0.000017577 6 1 -0.000594662 0.000112737 0.000965081 7 1 -0.000605785 -0.000109347 0.000973453 8 8 0.000237953 -0.000315414 0.000607840 9 8 0.000224041 0.000316425 0.000609016 10 6 0.000329202 -0.000056526 0.000158349 11 6 0.000343609 0.000035730 0.000168504 12 6 -0.008204653 -0.003132148 0.007032359 13 6 -0.000541602 -0.002567817 -0.000949669 14 6 -0.000541357 0.002561929 -0.000935407 15 6 -0.008213856 0.003165680 0.007080850 16 1 0.000255131 0.000025341 0.000051910 17 1 -0.000117321 0.000067768 -0.000232213 18 1 -0.000203893 -0.000064866 0.000082503 19 1 0.000529340 0.000157209 -0.000255848 20 1 0.000526674 -0.000158129 -0.000254471 21 1 -0.000195045 0.000066645 0.000081807 22 1 0.000264439 -0.000023975 0.000064888 23 1 -0.000123234 -0.000070409 -0.000232381 ------------------------------------------------------------------- Cartesian Forces: Max 0.008213856 RMS 0.002781901 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 = 0.000013638 at pt 24 Maximum DWI gradient std dev = 0.030393495 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 = 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 2.368029 -0.000559 0.324989 2 6 0 0.610701 0.688128 -0.983433 3 6 0 0.610613 -0.686922 -0.984500 4 1 0 3.413505 -0.000601 -0.007411 5 1 0 2.200461 -0.001225 1.409921 6 1 0 0.230554 1.428092 -1.659689 7 1 0 0.229767 -1.425987 -1.661291 8 8 0 1.711484 -1.165191 -0.247208 9 8 0 1.712049 1.165028 -0.245800 10 6 0 -2.117237 0.772137 -0.577630 11 6 0 -2.118099 -0.770110 -0.578645 12 6 0 -1.054994 -1.365656 0.310918 13 6 0 -0.641015 -0.715271 1.442908 14 6 0 -0.640208 0.713003 1.443828 15 6 0 -1.053264 1.365290 0.312541 16 1 0 -2.046459 1.159335 -1.610379 17 1 0 -3.097457 -1.133460 -0.195814 18 1 0 -0.881567 -2.433512 0.185463 19 1 0 -0.155887 -1.246272 2.256882 20 1 0 -0.154579 1.242441 2.258510 21 1 0 -0.878965 2.433224 0.188743 22 1 0 -2.047534 -1.156026 -1.611891 23 1 0 -3.096094 1.136096 -0.194105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296619 0.000000 3 C 2.296599 1.375051 0.000000 4 H 1.097046 3.046749 3.046629 0.000000 5 H 1.097797 2.954773 2.954835 1.865558 0.000000 6 H 3.247890 1.072092 2.252467 3.860358 3.917395 7 H 3.247971 2.252573 1.072057 3.860471 3.917387 8 O 1.454245 2.277838 1.408637 2.076211 2.083265 9 O 1.454202 1.408724 2.277841 2.076168 2.083292 10 C 4.639978 2.759236 3.120186 5.613500 4.815700 11 C 4.640486 3.120363 2.759983 5.614009 4.816175 12 C 3.685210 2.944132 2.216536 4.683182 3.696953 13 C 3.288602 3.069764 2.731243 4.365010 2.930006 14 C 3.287927 2.730749 3.069385 4.364392 2.929278 15 C 3.683877 2.215147 2.943192 4.681886 3.695719 16 H 4.957691 2.770487 3.295515 5.807423 5.339048 17 H 5.605911 4.205825 3.817225 6.611467 5.650512 18 H 4.061847 3.652098 2.577982 4.940031 4.112689 19 H 3.413820 3.850871 3.377419 4.406732 2.796402 20 H 3.412785 3.376849 3.850335 4.405766 2.795178 21 H 4.060151 2.576520 3.651116 4.938347 4.111043 22 H 4.958206 3.295767 2.771177 5.807952 5.339511 23 H 5.605184 3.816287 4.205686 6.610735 5.649769 6 7 8 9 10 6 H 0.000000 7 H 2.854079 0.000000 8 O 3.303540 2.064735 0.000000 9 O 2.064731 3.303655 2.330220 0.000000 10 C 2.667068 3.393301 4.303664 3.863666 0.000000 11 C 3.393659 2.667352 3.864149 4.304136 1.542247 12 C 3.652527 2.354540 2.829327 3.790887 2.547162 13 C 3.870367 3.301428 2.931411 3.453139 2.911045 14 C 3.301727 3.869612 3.452198 2.931260 2.504278 15 C 2.354108 3.651493 3.789523 2.828217 1.508732 16 H 2.293349 3.444950 4.624261 3.998561 1.105216 17 H 4.447486 3.647412 4.809320 5.330750 2.176674 18 H 4.421921 2.379216 2.918862 4.456717 3.519286 19 H 4.758266 3.941206 3.124758 3.945501 3.994412 20 H 3.941456 4.757422 3.944300 3.124398 3.480934 21 H 2.378660 4.421020 4.455229 2.917276 2.209040 22 H 3.445233 2.293778 3.999082 4.624712 2.189147 23 H 3.646887 4.447274 5.330248 4.808508 1.112528 11 12 13 14 15 11 C 0.000000 12 C 1.508705 0.000000 13 C 2.504289 1.369591 0.000000 14 C 2.911046 2.403405 1.428274 0.000000 15 C 2.547159 2.730947 2.403417 1.369637 0.000000 16 H 2.189147 3.324149 3.848633 3.391893 2.174045 17 H 1.112531 2.117156 2.982348 3.483666 3.268165 18 H 2.209022 1.089097 2.142752 3.397396 3.804803 19 H 3.480980 2.146957 1.086216 2.175864 3.377278 20 H 3.994399 3.377281 2.175882 1.086207 2.146980 21 H 3.519331 3.804918 3.397435 2.142756 1.089123 22 H 1.105218 2.174000 3.391807 3.848540 3.324010 23 H 2.176687 3.268012 3.483501 2.982148 2.117161 16 17 18 19 20 16 H 0.000000 17 H 2.891798 0.000000 18 H 4.182173 2.597245 0.000000 19 H 4.931219 3.831616 2.495381 0.000000 20 H 4.307484 4.508785 4.282367 2.488714 0.000000 21 H 2.494529 4.217917 4.866738 4.282374 2.495322 22 H 2.315361 1.762986 2.494380 4.307422 4.931118 23 H 1.762982 2.269557 4.217855 4.508640 3.831336 21 22 23 21 H 0.000000 22 H 4.182170 0.000000 23 H 2.597070 2.891957 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): 1.9431170 1.0746942 0.9887245 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 381.7327705157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000083 -0.000001 0.000200 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944675695547E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=7.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.11D-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=4.44D-07 Max=5.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.49D-08 Max=7.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.32D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.67D-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 0.001068466 -0.000003926 0.000595100 2 6 0.012514354 -0.003626487 -0.012170805 3 6 0.012475398 0.003626074 -0.012129757 4 1 0.000084487 -0.000000186 0.000058943 5 1 0.000031296 0.000000204 0.000033835 6 1 -0.000828987 0.000273233 0.001217138 7 1 -0.000830533 -0.000272924 0.001220050 8 8 0.000662957 -0.000534410 0.000981741 9 8 0.000655095 0.000530654 0.000983915 10 6 0.000209806 -0.000015432 0.000402852 11 6 0.000216055 0.000011776 0.000399735 12 6 -0.012855609 -0.004908226 0.010904971 13 6 -0.000810106 -0.003497204 -0.001259155 14 6 -0.000812977 0.003500541 -0.001249181 15 6 -0.012884187 0.004919738 0.010942128 16 1 0.000461517 0.000024325 0.000099787 17 1 -0.000251579 0.000119483 -0.000451316 18 1 -0.000471360 -0.000198683 0.000242059 19 1 0.000812823 0.000217072 -0.000356217 20 1 0.000811969 -0.000218209 -0.000355100 21 1 -0.000468573 0.000197951 0.000241128 22 1 0.000462730 -0.000024915 0.000099438 23 1 -0.000253041 -0.000120449 -0.000451287 ------------------------------------------------------------------- Cartesian Forces: Max 0.012884187 RMS 0.004330655 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 = 0.000015838 at pt 45 Maximum DWI gradient std dev = 0.018729334 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 = 0.51562 # 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 2.369187 -0.000563 0.325628 2 6 0 0.624087 0.684179 -0.996339 3 6 0 0.623961 -0.682972 -0.997365 4 1 0 3.414676 -0.000603 -0.006623 5 1 0 2.200898 -0.001222 1.410399 6 1 0 0.220261 1.433259 -1.647084 7 1 0 0.219460 -1.431157 -1.648670 8 8 0 1.712144 -1.165630 -0.246416 9 8 0 1.712703 1.165463 -0.245008 10 6 0 -2.117192 0.772138 -0.577124 11 6 0 -2.118048 -0.770115 -0.578144 12 6 0 -1.068646 -1.370799 0.322567 13 6 0 -0.641897 -0.718923 1.441572 14 6 0 -0.641092 0.716660 1.442502 15 6 0 -1.066946 1.370442 0.324226 16 1 0 -2.040314 1.159523 -1.609246 17 1 0 -3.101157 -1.131946 -0.202050 18 1 0 -0.888564 -2.436466 0.189328 19 1 0 -0.145653 -1.243866 2.252859 20 1 0 -0.144352 1.240022 2.254497 21 1 0 -0.885933 2.436172 0.192598 22 1 0 -2.041382 -1.156219 -1.610764 23 1 0 -3.099812 1.134576 -0.200342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293871 0.000000 3 C 2.293862 1.367152 0.000000 4 H 1.097014 3.039055 3.038961 0.000000 5 H 1.097747 2.957785 2.957843 1.865799 0.000000 6 H 3.250434 1.071291 2.250232 3.866699 3.915209 7 H 3.250504 2.250312 1.071261 3.866808 3.915189 8 O 1.454758 2.273333 1.407488 2.076873 2.083209 9 O 1.454721 1.407557 2.273348 2.076837 2.083233 10 C 4.641080 2.774543 3.131752 5.614639 4.816040 11 C 4.641583 3.131959 2.775240 5.615142 4.816513 12 C 3.700844 2.971160 2.253939 4.699572 3.707969 13 C 3.290592 3.084611 2.748109 4.366811 2.932158 14 C 3.289923 2.747668 3.084198 4.366198 2.931432 15 C 3.699549 2.252653 2.970232 4.698315 3.706756 16 H 4.953104 2.775003 3.296596 5.802690 5.334179 17 H 5.610983 4.219792 3.835441 6.616208 5.655998 18 H 4.070029 3.665017 2.602059 4.948706 4.119005 19 H 3.403592 3.855794 3.386866 4.396238 2.785715 20 H 3.402567 3.386354 3.855232 4.395281 2.784491 21 H 4.068314 2.600617 3.663994 4.946999 4.117336 22 H 4.953612 3.296863 2.775658 5.803213 5.334639 23 H 5.610270 3.834565 4.219622 6.615490 5.655267 6 7 8 9 10 6 H 0.000000 7 H 2.864416 0.000000 8 O 3.307840 2.065169 0.000000 9 O 2.065167 3.307941 2.331093 0.000000 10 C 2.654352 3.385655 4.304431 3.864338 0.000000 11 C 3.386027 2.654609 3.864822 4.304892 1.542253 12 C 3.661085 2.355553 2.845809 3.806661 2.549720 13 C 3.861995 3.286154 2.930931 3.455374 2.911167 14 C 3.286486 3.861219 3.454443 2.930780 2.502167 15 C 2.355188 3.660070 3.805343 2.844731 1.507786 16 H 2.277403 3.437987 4.620019 3.993285 1.105103 17 H 4.438492 3.634382 4.813623 5.334152 2.175868 18 H 4.424553 2.369936 2.927213 4.464206 3.520244 19 H 4.744518 3.923049 3.115109 3.936712 3.995002 20 H 3.923342 4.743655 3.935518 3.114761 3.482684 21 H 2.369373 4.423617 4.462702 2.925596 2.208502 22 H 3.438276 2.277813 3.993806 4.620460 2.189228 23 H 3.633890 4.438266 5.333665 4.812821 1.113044 11 12 13 14 15 11 C 0.000000 12 C 1.507762 0.000000 13 C 2.502178 1.363535 0.000000 14 C 2.911170 2.407185 1.435584 0.000000 15 C 2.549720 2.741242 2.407193 1.363570 0.000000 16 H 2.189227 3.328448 3.845988 3.386313 2.174913 17 H 1.113045 2.112670 2.986644 3.489099 3.267556 18 H 2.208477 1.088958 2.139839 3.402042 3.813472 19 H 3.482723 2.143375 1.086283 2.178486 3.376835 20 H 3.994994 3.376841 2.178501 1.086275 2.143393 21 H 3.520288 3.813568 3.402076 2.139844 1.088978 22 H 1.105105 2.174862 3.386228 3.845896 3.328322 23 H 2.175877 3.267410 3.488938 2.986452 2.112664 16 17 18 19 20 16 H 0.000000 17 H 2.890746 0.000000 18 H 4.182407 2.598176 0.000000 19 H 4.927664 3.843710 2.496472 0.000000 20 H 4.304609 4.517028 4.281978 2.483889 0.000000 21 H 2.491801 4.218344 4.872640 4.281983 2.496426 22 H 2.315742 1.763004 2.491656 4.304538 4.927568 23 H 1.762999 2.266523 4.218270 4.516884 3.843448 21 22 23 21 H 0.000000 22 H 4.182397 0.000000 23 H 2.598040 2.890900 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): 1.9364175 1.0705390 0.9853717 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 381.4394890099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000087 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124744440406E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=7.42D-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=4.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.53D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=7.35D-08 Max=5.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.05D-09 Max=8.04D-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 0.001363430 -0.000004740 0.000757049 2 6 0.014715068 -0.003229623 -0.014529226 3 6 0.014675088 0.003232092 -0.014484633 4 1 0.000114476 -0.000000279 0.000079258 5 1 0.000047855 0.000000252 0.000044505 6 1 -0.000757511 0.000307440 0.001160739 7 1 -0.000758168 -0.000308000 0.001161565 8 8 0.001171335 -0.000630283 0.001174926 9 8 0.001163396 0.000625125 0.001175128 10 6 -0.000166558 0.000041497 0.000704302 11 6 -0.000160122 -0.000044431 0.000699331 12 6 -0.015270951 -0.005900006 0.012404210 13 6 -0.000799489 -0.003329070 -0.000942447 14 6 -0.000802443 0.003332002 -0.000932124 15 6 -0.015303047 0.005910341 0.012444237 16 1 0.000622912 0.000012200 0.000130132 17 1 -0.000375379 0.000156854 -0.000650063 18 1 -0.000779931 -0.000312854 0.000451137 19 1 0.000916132 0.000234367 -0.000389128 20 1 0.000915588 -0.000235437 -0.000388470 21 1 -0.000777772 0.000312371 0.000450489 22 1 0.000623218 -0.000012682 0.000129550 23 1 -0.000377128 -0.000157135 -0.000650467 ------------------------------------------------------------------- Cartesian Forces: Max 0.015303047 RMS 0.005056849 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 = 0.000010518 at pt 45 Maximum DWI gradient std dev = 0.010334031 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 0.77343 # 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 2.370465 -0.000567 0.326332 2 6 0 0.637564 0.681270 -1.009583 3 6 0 0.637403 -0.680060 -1.010568 4 1 0 3.416016 -0.000607 -0.005697 5 1 0 2.201455 -0.001219 1.410927 6 1 0 0.212608 1.437659 -1.636838 7 1 0 0.211804 -1.435559 -1.638418 8 8 0 1.713083 -1.166062 -0.245616 9 8 0 1.713637 1.165892 -0.244208 10 6 0 -2.117536 0.772190 -0.576394 11 6 0 -2.118386 -0.770169 -0.577419 12 6 0 -1.082575 -1.376108 0.333863 13 6 0 -0.642622 -0.721810 1.440773 14 6 0 -0.641820 0.719549 1.441712 15 6 0 -1.080904 1.375760 0.335558 16 1 0 -2.033189 1.159548 -1.607909 17 1 0 -3.105747 -1.130282 -0.209645 18 1 0 -0.898191 -2.440192 0.195108 19 1 0 -0.135852 -1.241582 2.249009 20 1 0 -0.134555 1.237727 2.250653 21 1 0 -0.895540 2.439894 0.198373 22 1 0 -2.034255 -1.156249 -1.609433 23 1 0 -3.104421 1.132912 -0.207943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291837 0.000000 3 C 2.291837 1.361330 0.000000 4 H 1.097005 3.031920 3.031850 0.000000 5 H 1.097685 2.961489 2.961541 1.866007 0.000000 6 H 3.252519 1.070589 2.248866 3.871828 3.913407 7 H 3.252578 2.248927 1.070565 3.871930 3.913381 8 O 1.455216 2.270027 1.406569 2.077457 2.083147 9 O 1.455186 1.406623 2.270049 2.077426 2.083168 10 C 4.642653 2.790429 3.144396 5.616325 4.816772 11 C 4.643150 3.144631 2.791077 5.616823 4.817243 12 C 3.716941 2.999421 2.291354 4.716420 3.719575 13 C 3.292547 3.100283 2.765733 4.368633 2.934095 14 C 3.291884 2.765345 3.099838 4.368026 2.933371 15 C 3.715684 2.290164 2.998505 4.715202 3.718383 16 H 4.947658 2.778428 3.297428 5.797143 5.328504 17 H 5.617154 4.234855 3.854263 6.622020 5.662811 18 H 4.080821 3.681487 2.628644 4.960270 4.127300 19 H 3.393881 3.861859 3.396774 4.386283 2.775587 20 H 3.392861 3.396314 3.861268 4.385332 2.774359 21 H 4.079095 2.627227 3.680430 4.958548 4.125615 22 H 4.948166 3.297713 2.779056 5.797666 5.328969 23 H 5.616459 3.853448 4.234658 6.621319 5.662095 6 7 8 9 10 6 H 0.000000 7 H 2.873219 0.000000 8 O 3.311538 2.065518 0.000000 9 O 2.065517 3.311627 2.331954 0.000000 10 C 2.645177 3.380514 4.305795 3.865648 0.000000 11 C 3.380889 2.645420 3.866132 4.306247 1.542360 12 C 3.671300 2.359839 2.862798 3.822921 2.552430 13 C 3.855699 3.274278 2.930974 3.457533 2.911421 14 C 3.274629 3.854914 3.456613 2.930824 2.500652 15 C 2.359523 3.670312 3.821646 2.861753 1.506838 16 H 2.263136 3.431545 4.615068 3.987283 1.105071 17 H 4.432006 3.625014 4.819096 5.338546 2.174963 18 H 4.430308 2.367106 2.938774 4.474202 3.521564 19 H 4.732818 3.907759 3.106029 3.928444 3.995654 20 H 3.908079 4.731944 3.927254 3.105690 3.484413 21 H 2.366530 4.429350 4.472690 2.937136 2.207889 22 H 3.431837 2.263545 3.987811 4.615503 2.189288 23 H 3.624541 4.431778 5.338075 4.818308 1.113472 11 12 13 14 15 11 C 0.000000 12 C 1.506818 0.000000 13 C 2.500663 1.359012 0.000000 14 C 2.911425 2.411094 1.441360 0.000000 15 C 2.552432 2.751869 2.411097 1.359038 0.000000 16 H 2.189287 3.332220 3.842869 3.380783 2.175008 17 H 1.113472 2.109279 2.992944 3.495682 3.267642 18 H 2.207861 1.088818 2.137716 3.406422 3.822904 19 H 3.484446 2.140600 1.086382 2.180314 3.377114 20 H 3.995651 3.377123 2.180327 1.086376 2.140612 21 H 3.521606 3.822984 3.406449 2.137721 1.088834 22 H 1.105074 2.174956 3.380700 3.842783 3.332107 23 H 2.174970 3.267506 3.495528 2.992764 2.109263 16 17 18 19 20 16 H 0.000000 17 H 2.889436 0.000000 18 H 4.182967 2.598652 0.000000 19 H 4.923528 3.857155 2.497266 0.000000 20 H 4.301096 4.526424 4.281996 2.479309 0.000000 21 H 2.489213 4.218726 4.880087 4.281997 2.497230 22 H 2.315797 1.763001 2.489080 4.301022 4.923438 23 H 1.762996 2.263196 4.218646 4.526283 3.856914 21 22 23 21 H 0.000000 22 H 4.182950 0.000000 23 H 2.598547 2.889582 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): 1.9290762 1.0659631 0.9817404 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 381.0999085322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000091 0.000000 0.000152 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157894572573E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=5.65D-06 Max=8.61D-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=5.18D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.84D-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 0.001550171 -0.000004945 0.000853899 2 6 0.015458544 -0.002466868 -0.015437499 3 6 0.015420513 0.002470889 -0.015394039 4 1 0.000136813 -0.000000353 0.000097732 5 1 0.000060025 0.000000273 0.000051500 6 1 -0.000541582 0.000281671 0.000935034 7 1 -0.000541647 -0.000282156 0.000935269 8 8 0.001648874 -0.000634515 0.001207694 9 8 0.001641677 0.000628294 0.001206418 10 6 -0.000645314 0.000097596 0.000982607 11 6 -0.000638222 -0.000099890 0.000976736 12 6 -0.016157003 -0.006184879 0.012676874 13 6 -0.000709935 -0.002765365 -0.000532804 14 6 -0.000713295 0.002767317 -0.000522688 15 6 -0.016189168 0.006194658 0.012716298 16 1 0.000739512 -0.000007077 0.000156550 17 1 -0.000468564 0.000171632 -0.000806685 18 1 -0.001068140 -0.000401748 0.000657884 19 1 0.000907392 0.000226317 -0.000383699 20 1 0.000907081 -0.000227313 -0.000383233 21 1 -0.001066629 0.000401384 0.000657698 22 1 0.000739371 0.000006577 0.000155885 23 1 -0.000470472 -0.000171501 -0.000807432 ------------------------------------------------------------------- Cartesian Forces: Max 0.016189168 RMS 0.005287795 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 = 0.000006409 at pt 34 Maximum DWI gradient std dev = 0.007207112 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 = 1.03126 # 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 2.371856 -0.000572 0.327092 2 6 0 0.651073 0.679165 -1.023011 3 6 0 0.650880 -0.677951 -1.023960 4 1 0 3.417529 -0.000611 -0.004596 5 1 0 2.202099 -0.001217 1.411499 6 1 0 0.207741 1.441285 -1.629229 7 1 0 0.206938 -1.439187 -1.630807 8 8 0 1.714296 -1.166467 -0.244848 9 8 0 1.714846 1.166292 -0.243441 10 6 0 -2.118293 0.772282 -0.575450 11 6 0 -2.119137 -0.770263 -0.576480 12 6 0 -1.096644 -1.381389 0.344877 13 6 0 -0.643236 -0.724069 1.440365 14 6 0 -0.642436 0.721809 1.441313 15 6 0 -1.095001 1.381050 0.346606 16 1 0 -2.025153 1.159376 -1.606350 17 1 0 -3.111096 -1.128611 -0.218496 18 1 0 -0.910450 -2.444590 0.202820 19 1 0 -0.126659 -1.239461 2.245361 20 1 0 -0.125364 1.235596 2.247010 21 1 0 -0.907786 2.444289 0.206085 22 1 0 -2.026222 -1.156082 -1.607881 23 1 0 -3.109791 1.131244 -0.216802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290396 0.000000 3 C 2.290402 1.357116 0.000000 4 H 1.097019 3.025318 3.025267 0.000000 5 H 1.097614 2.965711 2.965756 1.866172 0.000000 6 H 3.254157 1.069986 2.248085 3.875724 3.912071 7 H 3.254206 2.248130 1.069967 3.875818 3.912040 8 O 1.455614 2.267673 1.405887 2.077967 2.083085 9 O 1.455590 1.405929 2.267701 2.077941 2.083104 10 C 4.644709 2.806844 3.157952 5.618592 4.817889 11 C 4.645200 3.158211 2.807447 5.619083 4.818358 12 C 3.733292 3.028451 2.328601 4.733545 3.731523 13 C 3.294480 3.116492 2.783840 4.370483 2.935860 14 C 3.293824 2.783501 3.116018 4.369882 2.935138 15 C 3.732071 2.327502 3.027546 4.732363 3.730352 16 H 4.941393 2.780840 3.297894 5.790853 5.322034 17 H 5.624313 4.250789 3.873543 6.628807 5.670797 18 H 4.094166 3.701197 2.657773 4.974682 4.137504 19 H 3.384845 3.868882 3.407098 4.377022 2.766168 20 H 3.383829 3.406685 3.868263 4.376074 2.764935 21 H 4.092436 2.656385 3.700113 4.972954 4.135807 22 H 4.941904 3.298199 2.781448 5.791379 5.322506 23 H 5.623636 3.872783 4.250570 6.628125 5.670098 6 7 8 9 10 6 H 0.000000 7 H 2.880472 0.000000 8 O 3.314602 2.065766 0.000000 9 O 2.065767 3.314679 2.332760 0.000000 10 C 2.639782 3.378028 4.307759 3.867613 0.000000 11 C 3.378400 2.640017 3.868096 4.308201 1.542546 12 C 3.683206 2.367698 2.880165 3.839438 2.555205 13 C 3.851665 3.265929 2.931487 3.459656 2.911765 14 C 3.266294 3.850878 3.458744 2.931338 2.499607 15 C 2.367422 3.682246 3.838203 2.879152 1.505959 16 H 2.250736 3.425691 4.609416 3.980599 1.105112 17 H 4.428229 3.619451 4.825612 5.343868 2.174044 18 H 4.439232 2.370987 2.953523 4.486625 3.523189 19 H 4.723416 3.895620 3.097673 3.920832 3.996335 20 H 3.895958 4.722536 3.919643 3.097341 3.486073 21 H 2.370399 4.438261 4.485110 2.951872 2.207200 22 H 3.425984 2.251150 3.981136 4.609850 2.189288 23 H 3.618991 4.428004 5.343415 4.824838 1.113800 11 12 13 14 15 11 C 0.000000 12 C 1.505943 0.000000 13 C 2.499617 1.355635 0.000000 14 C 2.911771 2.414937 1.445878 0.000000 15 C 2.555208 2.762440 2.414938 1.355654 0.000000 16 H 2.189286 3.335402 3.839210 3.375148 2.174479 17 H 1.113799 2.106965 3.000968 3.503327 3.268391 18 H 2.207171 1.088689 2.136145 3.410539 3.832786 19 H 3.486101 2.138423 1.086507 2.181536 3.377874 20 H 3.996335 3.377885 2.181548 1.086502 2.138431 21 H 3.523226 3.832851 3.410560 2.136150 1.088702 22 H 1.105114 2.174429 3.375069 3.839131 3.335300 23 H 2.174050 3.268267 3.503182 3.000804 2.106944 16 17 18 19 20 16 H 0.000000 17 H 2.887957 0.000000 18 H 4.183806 2.598490 0.000000 19 H 4.918778 3.871659 2.497726 0.000000 20 H 4.296905 4.536826 4.282387 2.475057 0.000000 21 H 2.486851 4.219059 4.888881 4.282384 2.497698 22 H 2.315460 1.762979 2.486733 4.296832 4.918696 23 H 1.762973 2.259857 4.218978 4.536691 3.871442 21 22 23 21 H 0.000000 22 H 4.183783 0.000000 23 H 2.598412 2.888094 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): 1.9213478 1.0610216 0.9778833 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 380.7228689263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191556589534E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=5.00D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-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=3.45D-08 Max=2.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.24D-09 Max=5.46D-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 0.001654183 -0.000004748 0.000902841 2 6 0.015356966 -0.001750664 -0.015409095 3 6 0.015322904 0.001755793 -0.015369098 4 1 0.000152699 -0.000000404 0.000115425 5 1 0.000065508 0.000000270 0.000055108 6 1 -0.000281327 0.000231401 0.000645822 7 1 -0.000281203 -0.000231801 0.000645840 8 8 0.002043009 -0.000572013 0.001113688 9 8 0.002037063 0.000565134 0.001111244 10 6 -0.001120397 0.000136413 0.001203789 11 6 -0.001112646 -0.000138149 0.001197619 12 6 -0.016101103 -0.005973131 0.012328176 13 6 -0.000617627 -0.002154099 -0.000200902 14 6 -0.000621466 0.002155118 -0.000191373 15 6 -0.016131345 0.005982145 0.012364938 16 1 0.000813495 -0.000028699 0.000179501 17 1 -0.000524679 0.000164541 -0.000913401 18 1 -0.001305519 -0.000457646 0.000834242 19 1 0.000834875 0.000204502 -0.000356865 20 1 0.000834683 -0.000205417 -0.000356498 21 1 -0.001304602 0.000457457 0.000834513 22 1 0.000813169 0.000028147 0.000178825 23 1 -0.000526639 -0.000164151 -0.000914340 ------------------------------------------------------------------- Cartesian Forces: Max 0.016131345 RMS 0.005231635 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 = 0.000003871 at pt 34 Maximum DWI gradient std dev = 0.005220936 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.28909 # 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 2.373349 -0.000576 0.327902 2 6 0 0.664583 0.677651 -1.036489 3 6 0 0.664363 -0.676432 -1.037405 4 1 0 3.419218 -0.000615 -0.003281 5 1 0 2.202779 -0.001214 1.412105 6 1 0 0.205618 1.444178 -1.624336 7 1 0 0.204817 -1.442081 -1.625914 8 8 0 1.715773 -1.166825 -0.244155 9 8 0 1.716320 1.166646 -0.242750 10 6 0 -2.119467 0.772400 -0.574310 11 6 0 -2.120303 -0.770382 -0.575345 12 6 0 -1.110760 -1.386487 0.355664 13 6 0 -0.643778 -0.725830 1.440232 14 6 0 -0.642982 0.723571 1.441188 15 6 0 -1.109142 1.386154 0.357424 16 1 0 -2.016315 1.158994 -1.604553 17 1 0 -3.117038 -1.127072 -0.228437 18 1 0 -0.925224 -2.449523 0.212381 19 1 0 -0.118209 -1.237534 2.241945 20 1 0 -0.116916 1.233659 2.243598 21 1 0 -0.922554 2.449219 0.215650 22 1 0 -2.017388 -1.155705 -1.606090 23 1 0 -3.115755 1.129710 -0.226752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289418 0.000000 3 C 2.289427 1.354083 0.000000 4 H 1.097053 3.019202 3.019167 0.000000 5 H 1.097539 2.970273 2.970310 1.866292 0.000000 6 H 3.255397 1.069475 2.247649 3.878463 3.911239 7 H 3.255437 2.247682 1.069460 3.878549 3.911204 8 O 1.455951 2.266029 1.405417 2.078411 2.083032 9 O 1.455932 1.405450 2.266060 2.078390 2.083047 10 C 4.647243 2.823742 3.172267 5.621446 4.819350 11 C 4.647727 3.172546 2.824303 5.621930 4.819815 12 C 3.749737 3.057875 2.365561 4.750809 3.743606 13 C 3.296410 3.133004 2.802205 4.372368 2.937472 14 C 3.295761 2.801914 3.132504 4.371774 2.936752 15 C 3.748551 2.364545 3.056980 4.749662 3.742454 16 H 4.934383 2.782374 3.297951 5.783925 5.314796 17 H 5.632304 4.267392 3.893135 6.636434 5.679735 18 H 4.109899 3.723759 2.689349 4.991777 4.149453 19 H 3.376608 3.876703 3.417804 4.368570 2.757554 20 H 3.375595 3.417434 3.876058 4.367625 2.756315 21 H 4.108171 2.687994 3.722653 4.990051 4.147750 22 H 4.934898 3.298274 2.782965 5.784455 5.315276 23 H 5.631647 3.892427 4.267153 6.635770 5.679053 6 7 8 9 10 6 H 0.000000 7 H 2.886260 0.000000 8 O 3.317049 2.065918 0.000000 9 O 2.065920 3.317114 2.333472 0.000000 10 C 2.638154 3.378179 4.310298 3.870223 0.000000 11 C 3.378546 2.638382 3.870703 4.310728 1.542783 12 C 3.696744 2.379178 2.897814 3.856030 2.557955 13 C 3.849933 3.261040 2.932425 3.461785 2.912169 14 C 3.261416 3.849146 3.460882 2.932281 2.498925 15 C 2.378935 3.695813 3.854834 2.896831 1.505184 16 H 2.240247 3.420450 4.603108 3.973303 1.105212 17 H 4.427178 3.617581 4.833001 5.350019 2.173194 18 H 4.451207 2.381441 2.971297 4.501286 3.525037 19 H 4.716415 3.886711 3.090175 3.913986 3.997019 20 H 3.887063 4.715530 3.912798 3.089850 3.487632 21 H 2.380846 4.450230 4.499774 2.969643 2.206436 22 H 3.420743 2.240669 3.973850 4.603541 2.189196 23 H 3.617132 4.426958 5.349583 4.832243 1.114027 11 12 13 14 15 11 C 0.000000 12 C 1.505172 0.000000 13 C 2.498933 1.353081 0.000000 14 C 2.912178 2.418578 1.449401 0.000000 15 C 2.557960 2.772642 2.418576 1.353095 0.000000 16 H 2.189195 3.337956 3.834988 3.369298 2.173458 17 H 1.114026 2.105617 3.010393 3.511905 3.269738 18 H 2.206408 1.088577 2.134935 3.414403 3.842822 19 H 3.487655 2.136679 1.086649 2.182322 3.378920 20 H 3.997022 3.378932 2.182333 1.086645 2.136684 21 H 3.525069 3.842872 3.414418 2.134939 1.088587 22 H 1.105215 2.173411 3.369225 3.834915 3.337866 23 H 2.173199 3.269627 3.511771 3.010245 2.105593 16 17 18 19 20 16 H 0.000000 17 H 2.886413 0.000000 18 H 4.184867 2.597546 0.000000 19 H 4.913420 3.886896 2.497863 0.000000 20 H 4.292034 4.548048 4.283110 2.471194 0.000000 21 H 2.484780 4.219340 4.898744 4.283105 2.497841 22 H 2.314700 1.762946 2.484677 4.291963 4.913344 23 H 1.762940 2.256783 4.219261 4.547921 3.886704 21 22 23 21 H 0.000000 22 H 4.184839 0.000000 23 H 2.597490 2.886539 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): 1.9134497 1.0557686 0.9738479 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 380.3170758960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224410235871E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.001696807 -0.000004327 0.000918923 2 6 0.014787096 -0.001199437 -0.014801905 3 6 0.014757954 0.001205220 -0.014766685 4 1 0.000163310 -0.000000438 0.000132648 5 1 0.000063384 0.000000255 0.000055919 6 1 -0.000034090 0.000177327 0.000357778 7 1 -0.000033952 -0.000177623 0.000357782 8 8 0.002341904 -0.000469028 0.000928541 9 8 0.002337450 0.000461884 0.000925135 10 6 -0.001533626 0.000153195 0.001357132 11 6 -0.001525468 -0.000154414 0.001351000 12 6 -0.015500364 -0.005458953 0.011670265 13 6 -0.000547692 -0.001625307 0.000025257 14 6 -0.000551953 0.001625634 0.000033954 15 6 -0.015527718 0.005466878 0.011703257 16 1 0.000849317 -0.000048962 0.000199118 17 1 -0.000546448 0.000141608 -0.000971481 18 1 -0.001479314 -0.000481044 0.000966901 19 1 0.000730942 0.000176173 -0.000318701 20 1 0.000730780 -0.000176985 -0.000318383 21 1 -0.001478924 0.000481030 0.000967555 22 1 0.000848954 0.000048369 0.000198461 23 1 -0.000548351 -0.000141056 -0.000972468 ------------------------------------------------------------------- Cartesian Forces: Max 0.015527718 RMS 0.005013453 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 = 0.000002335 at pt 34 Maximum DWI gradient std dev = 0.003915217 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.54695 # 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 2.374936 -0.000580 0.328758 2 6 0 0.678082 0.676558 -1.049906 3 6 0 0.677837 -0.675334 -1.050790 4 1 0 3.421083 -0.000620 -0.001711 5 1 0 2.203429 -0.001211 1.412734 6 1 0 0.206061 1.446420 -1.622071 7 1 0 0.205262 -1.444324 -1.623649 8 8 0 1.717504 -1.167122 -0.243579 9 8 0 1.718048 1.166938 -0.242177 10 6 0 -2.121043 0.772528 -0.572998 11 6 0 -2.121872 -0.770512 -0.574039 12 6 0 -1.124863 -1.391285 0.366263 13 6 0 -0.644283 -0.727204 1.440288 14 6 0 -0.643492 0.724946 1.441252 15 6 0 -1.123269 1.390959 0.368051 16 1 0 -2.006812 1.158403 -1.602500 17 1 0 -3.123405 -1.125772 -0.239266 18 1 0 -0.942310 -2.454830 0.223630 19 1 0 -0.110590 -1.235822 2.238792 20 1 0 -0.109299 1.231938 2.240449 21 1 0 -0.939637 2.454526 0.226908 22 1 0 -2.007889 -1.155121 -1.604044 23 1 0 -3.122143 1.128418 -0.237592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288786 0.000000 3 C 2.288797 1.351893 0.000000 4 H 1.097103 3.013526 3.013504 0.000000 5 H 1.097460 2.975004 2.975034 1.866370 0.000000 6 H 3.256311 1.069049 2.247393 3.880189 3.910903 7 H 3.256344 2.247417 1.069037 3.880267 3.910866 8 O 1.456230 2.264888 1.405117 2.078800 2.082989 9 O 1.456216 1.405143 2.264920 2.078784 2.083002 10 C 4.650235 2.841084 3.187212 5.624882 4.821086 11 C 4.650712 3.187508 2.841606 5.625358 4.821548 12 C 3.766172 3.087413 2.402155 4.768121 3.755653 13 C 3.298358 3.149645 2.820667 4.374299 2.938927 14 C 3.297716 2.820419 3.149121 4.373712 2.938209 15 C 3.765018 2.401216 3.086529 4.767007 3.754520 16 H 4.926735 2.783199 3.297623 5.776497 5.306833 17 H 5.640963 4.284488 3.912916 6.644752 5.689368 18 H 4.127773 3.748754 2.723165 5.011300 4.162918 19 H 3.369257 3.885194 3.428865 4.360997 2.749785 20 H 3.368246 3.428534 3.884524 4.360055 2.748541 21 H 4.126052 2.721845 3.747634 5.009580 4.161213 22 H 4.927255 3.297963 2.783776 5.777031 5.307321 23 H 5.640324 3.912256 4.284234 6.644108 5.688704 6 7 8 9 10 6 H 0.000000 7 H 2.890745 0.000000 8 O 3.318931 2.065989 0.000000 9 O 2.065992 3.318987 2.334060 0.000000 10 C 2.640095 3.380828 4.313375 3.873451 0.000000 11 C 3.381188 2.640314 3.873928 4.313796 1.543040 12 C 3.711792 2.394116 2.915682 3.872576 2.560600 13 C 3.850425 3.259401 2.933764 3.463968 2.912617 14 C 3.259787 3.849640 3.463073 2.933626 2.498524 15 C 2.393905 3.710889 3.871416 2.914729 1.504521 16 H 2.231624 3.415832 4.596223 3.965493 1.105361 17 H 4.428732 3.619118 4.841088 5.356883 2.172476 18 H 4.465996 2.398016 2.991836 4.517929 3.527020 19 H 4.711789 3.880939 3.083636 3.907989 3.997693 20 H 3.881303 4.710900 3.906801 3.083319 3.489077 21 H 2.397421 4.465018 4.516424 2.990187 2.205603 22 H 3.416126 2.232053 3.966051 4.596656 2.188994 23 H 3.618681 4.428519 5.356465 4.840347 1.114161 11 12 13 14 15 11 C 0.000000 12 C 1.504511 0.000000 13 C 2.498531 1.351107 0.000000 14 C 2.912627 2.421931 1.452150 0.000000 15 C 2.560605 2.782245 2.421928 1.351118 0.000000 16 H 2.188992 3.339876 3.830217 3.363176 2.172051 17 H 1.114159 2.105074 3.020895 3.521259 3.271592 18 H 2.205577 1.088484 2.133955 3.418020 3.852751 19 H 3.489095 2.135247 1.086797 2.182811 3.380113 20 H 3.997699 3.380124 2.182821 1.086793 2.135250 21 H 3.527047 3.852789 3.418030 2.133959 1.088493 22 H 1.105363 2.172008 3.363107 3.830151 3.339796 23 H 2.172480 3.271494 3.521137 3.020764 2.105048 16 17 18 19 20 16 H 0.000000 17 H 2.884899 0.000000 18 H 4.186092 2.595735 0.000000 19 H 4.907494 3.902555 2.497722 0.000000 20 H 4.286516 4.559893 4.284124 2.467761 0.000000 21 H 2.483049 4.219561 4.909357 4.284117 2.497705 22 H 2.313525 1.762912 2.482961 4.286449 4.907425 23 H 1.762906 2.254191 4.219486 4.559775 3.902388 21 22 23 21 H 0.000000 22 H 4.186060 0.000000 23 H 2.595699 2.885014 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): 1.9055503 1.0502521 0.9696730 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 379.8901191520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000107 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255731945582E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.33D-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 0.001694096 -0.000003813 0.000913400 2 6 0.013970883 -0.000809368 -0.013860481 3 6 0.013946857 0.000815394 -0.013830635 4 1 0.000169706 -0.000000453 0.000149457 5 1 0.000053993 0.000000235 0.000054577 6 1 0.000173389 0.000129477 0.000105657 7 1 0.000173471 -0.000129661 0.000105725 8 8 0.002556271 -0.000350205 0.000685971 9 8 0.002553350 0.000343148 0.000681756 10 6 -0.001860518 0.000150382 0.001444685 11 6 -0.001852281 -0.000151143 0.001438806 12 6 -0.014609356 -0.004793848 0.010865267 13 6 -0.000504451 -0.001207077 0.000167215 14 6 -0.000509045 0.001206941 0.000174961 15 6 -0.014633491 0.004800510 0.010894063 16 1 0.000852510 -0.000065468 0.000215231 17 1 -0.000541134 0.000110620 -0.000987383 18 1 -0.001588200 -0.000476060 0.001052781 19 1 0.000616544 0.000145909 -0.000275683 20 1 0.000616350 -0.000146602 -0.000275388 21 1 -0.001588250 0.000476199 0.001053718 22 1 0.000852201 0.000064857 0.000214604 23 1 -0.000542896 -0.000109973 -0.000988304 ------------------------------------------------------------------- Cartesian Forces: Max 0.014633491 RMS 0.004709272 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 = 0.000001390 at pt 34 Maximum DWI gradient std dev = 0.003061652 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 = 1.80481 # 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 2.376608 -0.000583 0.329659 2 6 0 0.691569 0.675764 -1.063173 3 6 0 0.691302 -0.674534 -1.064030 4 1 0 3.423125 -0.000626 0.000160 5 1 0 2.203973 -0.001208 1.413376 6 1 0 0.208820 1.448112 -1.622229 7 1 0 0.208022 -1.446016 -1.623805 8 8 0 1.719483 -1.167349 -0.243159 9 8 0 1.720025 1.167160 -0.241761 10 6 0 -2.123002 0.772653 -0.571539 11 6 0 -2.123823 -0.770637 -0.572585 12 6 0 -1.138924 -1.395708 0.376695 13 6 0 -0.644783 -0.728282 1.440479 14 6 0 -0.643997 0.726023 1.441450 15 6 0 -1.137353 1.395389 0.378511 16 1 0 -1.996800 1.157624 -1.600182 17 1 0 -3.130050 -1.124777 -0.250777 18 1 0 -0.961443 -2.460345 0.236363 19 1 0 -0.103844 -1.234336 2.235925 20 1 0 -0.102555 1.230445 2.237586 21 1 0 -0.958773 2.460042 0.239653 22 1 0 -1.997879 -1.154349 -1.601732 23 1 0 -3.128808 1.127431 -0.249112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288402 0.000000 3 C 2.288413 1.350298 0.000000 4 H 1.097164 3.008251 3.008240 0.000000 5 H 1.097381 2.979758 2.979780 1.866417 0.000000 6 H 3.256975 1.068696 2.247221 3.881075 3.911018 7 H 3.257002 2.247238 1.068687 3.881147 3.910980 8 O 1.456460 2.264088 1.404939 2.079145 2.082961 9 O 1.456449 1.404959 2.264119 2.079133 2.082971 10 C 4.653659 2.858829 3.202687 5.628883 4.823014 11 C 4.654128 3.202996 2.859315 5.629350 4.823472 12 C 3.782532 3.116877 2.438341 4.785428 3.767532 13 C 3.300344 3.166300 2.839116 4.376286 2.940201 14 C 3.299710 2.838907 3.165756 4.375707 2.939487 15 C 3.781407 2.437471 3.116004 4.784345 3.766416 16 H 4.918579 2.783504 3.296991 5.768727 5.298199 17 H 5.650132 4.301942 3.932789 6.653629 5.699440 18 H 4.147495 3.775768 2.758933 5.032936 4.177628 19 H 3.362831 3.894254 3.440253 4.354331 2.742847 20 H 3.361824 3.439958 3.893562 4.353392 2.741599 21 H 4.145786 2.757650 3.774640 5.031230 4.175925 22 H 4.919104 3.297346 2.784069 5.769265 5.298696 23 H 5.649513 3.932172 4.301675 6.653004 5.698794 6 7 8 9 10 6 H 0.000000 7 H 2.894128 0.000000 8 O 3.320327 2.065999 0.000000 9 O 2.066003 3.320375 2.334510 0.000000 10 C 2.645295 3.385768 4.316959 3.877273 0.000000 11 C 3.386122 2.645506 3.877744 4.317368 1.543290 12 C 3.728193 2.412218 2.933744 3.889007 2.563074 13 C 3.852986 3.260714 2.935502 3.466259 2.913099 14 C 3.261109 3.852204 3.465371 2.935370 2.498350 15 C 2.412036 3.727316 3.887880 2.932820 1.503961 16 H 2.224775 3.411852 4.588874 3.957295 1.105548 17 H 4.432684 3.623689 4.849725 5.364353 2.171928 18 H 4.483293 2.420070 3.014821 4.536261 3.529051 19 H 4.709420 3.878090 3.078127 3.902898 3.998357 20 H 3.878467 4.708529 3.901709 3.077818 3.490410 21 H 2.419479 4.482319 4.534769 3.013182 2.204710 22 H 3.412146 2.225209 3.957862 4.589307 2.188673 23 H 3.623264 4.432476 5.363951 4.849002 1.114213 11 12 13 14 15 11 C 0.000000 12 C 1.503953 0.000000 13 C 2.498355 1.349544 0.000000 14 C 2.913110 2.424953 1.454305 0.000000 15 C 2.563079 2.791099 2.424949 1.349552 0.000000 16 H 2.188671 3.341183 3.824945 3.356766 2.170347 17 H 1.114212 2.105162 3.032178 3.531225 3.273848 18 H 2.204686 1.088413 2.133122 3.421395 3.862361 19 H 3.490424 2.134049 1.086942 2.183108 3.381358 20 H 3.998364 3.381369 2.183118 1.086938 2.134051 21 H 3.529073 3.862389 3.421401 2.133125 1.088420 22 H 1.105550 2.170308 3.356702 3.824886 3.341113 23 H 2.171932 3.273760 3.531114 3.032065 2.105138 16 17 18 19 20 16 H 0.000000 17 H 2.883488 0.000000 18 H 4.187429 2.593049 0.000000 19 H 4.901068 3.918369 2.497363 0.000000 20 H 4.280412 4.572171 4.285384 2.464782 0.000000 21 H 2.481690 4.219703 4.920389 4.285375 2.497350 22 H 2.311974 1.762885 2.481616 4.280348 4.901007 23 H 1.762879 2.252209 4.219632 4.572063 3.918225 21 22 23 21 H 0.000000 22 H 4.187394 0.000000 23 H 2.593028 2.883591 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): 1.8977703 1.0445103 0.9653863 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 379.4480512878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285144397350E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=3.61D-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 0.001657757 -0.000003292 0.000894016 2 6 0.013036989 -0.000543745 -0.012749229 3 6 0.013017784 0.000549667 -0.012724798 4 1 0.000172746 -0.000000455 0.000165828 5 1 0.000038472 0.000000215 0.000051625 6 1 0.000333053 0.000091374 -0.000095918 7 1 0.000333068 -0.000091451 -0.000095781 8 8 0.002704995 -0.000235013 0.000414662 9 8 0.002703524 0.000228339 0.000409801 10 6 -0.002097531 0.000133797 0.001475143 11 6 -0.002089511 -0.000134183 0.001469654 12 6 -0.013584209 -0.004082776 0.010002809 13 6 -0.000486644 -0.000890007 0.000253240 14 6 -0.000491453 0.000889586 0.000260015 15 6 -0.013605172 0.004088176 0.010027432 16 1 0.000829129 -0.000076995 0.000227650 17 1 -0.000517043 0.000078476 -0.000969677 18 1 -0.001637364 -0.000448692 0.001094986 19 1 0.000504560 0.000116629 -0.000232230 20 1 0.000504301 -0.000117196 -0.000231941 21 1 -0.001637759 0.000448941 0.001096104 22 1 0.000828925 0.000076388 0.000227065 23 1 -0.000518617 -0.000077782 -0.000970456 ------------------------------------------------------------------- Cartesian Forces: Max 0.013605172 RMS 0.004365722 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 = 0.000000797 at pt 34 Maximum DWI gradient std dev = 0.002545937 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.06269 # 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 2.378356 -0.000586 0.330605 2 6 0 0.705045 0.675180 -1.076229 3 6 0 0.704760 -0.673944 -1.077063 4 1 0 3.425344 -0.000631 0.002380 5 1 0 2.204330 -0.001206 1.414021 6 1 0 0.213618 1.449360 -1.624536 7 1 0 0.212821 -1.447263 -1.626110 8 8 0 1.721713 -1.167507 -0.242930 9 8 0 1.722255 1.167312 -0.241535 10 6 0 -2.125319 0.772762 -0.569957 11 6 0 -2.126131 -0.770747 -0.571009 12 6 0 -1.152934 -1.399716 0.386979 13 6 0 -0.645309 -0.729129 1.440773 14 6 0 -0.644528 0.726870 1.441750 15 6 0 -1.151384 1.399402 0.388819 16 1 0 -1.986441 1.156688 -1.597589 17 1 0 -3.136854 -1.124104 -0.262771 18 1 0 -0.982329 -2.465908 0.250354 19 1 0 -0.097971 -1.233080 2.233357 20 1 0 -0.096686 1.229182 2.235022 21 1 0 -0.979665 2.465608 0.253659 22 1 0 -1.987523 -1.153420 -1.599147 23 1 0 -3.135632 1.126768 -0.261114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288189 0.000000 3 C 2.288201 1.349124 0.000000 4 H 1.097230 3.003355 3.003352 0.000000 5 H 1.097304 2.984409 2.984424 1.866442 0.000000 6 H 3.257454 1.068407 2.247079 3.881302 3.911508 7 H 3.257476 2.247091 1.068400 3.881369 3.911469 8 O 1.456648 2.263514 1.404841 2.079455 2.082946 9 O 1.456640 1.404857 2.263543 2.079446 2.082954 10 C 4.657485 2.876942 3.218612 5.633432 4.825044 11 C 4.657946 3.218930 2.877396 5.633891 4.825498 12 C 3.798783 3.146150 2.474105 4.802706 3.779136 13 C 3.302393 3.182898 2.857486 4.378344 2.941264 14 C 3.301766 2.857313 3.182338 4.377773 2.940553 15 C 3.797686 2.473296 3.145289 4.801652 3.778036 16 H 4.910058 2.783481 3.296168 5.760791 5.288958 17 H 5.659676 4.319645 3.952685 6.662953 5.709709 18 H 4.168747 3.804404 2.796326 5.056348 4.193289 19 H 3.357336 3.903800 3.451941 4.348556 2.736680 20 H 3.356333 3.451678 3.903090 4.347623 2.735429 21 H 4.167054 2.795082 3.803274 5.054659 4.191591 22 H 4.910587 3.296535 2.784036 5.761331 5.289462 23 H 5.659075 3.952107 4.319369 6.662347 5.709081 6 7 8 9 10 6 H 0.000000 7 H 2.896623 0.000000 8 O 3.321321 2.065964 0.000000 9 O 2.065968 3.321362 2.334820 0.000000 10 C 2.653403 3.392767 4.321024 3.881669 0.000000 11 C 3.393113 2.653603 3.882134 4.321424 1.543510 12 C 3.745783 2.433120 2.952000 3.905302 2.565331 13 C 3.857419 3.264639 2.937656 3.468719 2.913613 14 C 3.265044 3.856639 3.467838 2.937533 2.498362 15 C 2.432966 3.744929 3.904205 2.951104 1.503488 16 H 2.219605 3.408538 4.581200 3.948851 1.105764 17 H 4.438782 3.630902 4.858802 5.372335 2.171559 18 H 4.502757 2.446863 3.039904 4.555987 3.531051 19 H 4.709130 3.877880 3.073686 3.898743 3.999014 20 H 3.878267 4.708237 3.897555 3.073388 3.491644 21 H 2.446283 4.501790 4.554511 3.038283 2.203767 22 H 3.408831 2.220041 3.949425 4.581633 2.188241 23 H 3.630491 4.438579 5.371949 4.858096 1.114198 11 12 13 14 15 11 C 0.000000 12 C 1.503481 0.000000 13 C 2.498366 1.348277 0.000000 14 C 2.913624 2.427630 1.455999 0.000000 15 C 2.565336 2.799119 2.427625 1.348283 0.000000 16 H 2.188238 3.341923 3.819239 3.350084 2.168421 17 H 1.114196 2.105725 3.043988 3.541636 3.276392 18 H 2.203745 1.088364 2.132388 3.424523 3.871482 19 H 3.491655 2.133032 1.087077 2.183293 3.382597 20 H 3.999022 3.382607 2.183301 1.087074 2.133033 21 H 3.531069 3.871502 3.424526 2.132390 1.088370 22 H 1.105766 2.168386 3.350025 3.819186 3.341861 23 H 2.171563 3.276315 3.541537 3.043891 2.105703 16 17 18 19 20 16 H 0.000000 17 H 2.882222 0.000000 18 H 4.188835 2.589539 0.000000 19 H 4.894227 3.934125 2.496849 0.000000 20 H 4.273798 4.584709 4.286836 2.462263 0.000000 21 H 2.480724 4.219739 4.931517 4.286826 2.496838 22 H 2.310109 1.762873 2.480664 4.273738 4.894171 23 H 1.762867 2.250873 4.219672 4.584610 3.934004 21 22 23 21 H 0.000000 22 H 4.188798 0.000000 23 H 2.589532 2.882315 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): 1.8901898 1.0385721 0.9610049 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 378.9953900540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312473789459E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=5.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-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 0.001596639 -0.000002812 0.000866072 2 6 0.012059913 -0.000365723 -0.011575993 3 6 0.012044946 0.000371287 -0.011556615 4 1 0.000173121 -0.000000453 0.000181689 5 1 0.000018377 0.000000203 0.000047518 6 1 0.000446791 0.000063069 -0.000245064 7 1 0.000446757 -0.000063053 -0.000244886 8 8 0.002806799 -0.000135969 0.000136815 9 8 0.002806602 0.000129889 0.000131496 10 6 -0.002252437 0.000109984 0.001460639 11 6 -0.002244853 -0.000110082 0.001455614 12 6 -0.012516886 -0.003392059 0.009134620 13 6 -0.000492373 -0.000654671 0.000305531 14 6 -0.000497281 0.000654096 0.000311384 15 6 -0.012534915 0.003396314 0.009155353 16 1 0.000785366 -0.000083256 0.000236266 17 1 -0.000481588 0.000049889 -0.000927092 18 1 -0.001635342 -0.000405520 0.001099845 19 1 0.000402180 0.000090143 -0.000191295 20 1 0.000401843 -0.000090589 -0.000190998 21 1 -0.001635992 0.000405831 0.001101057 22 1 0.000785289 0.000082670 0.000235731 23 1 -0.000482958 -0.000049187 -0.000927688 ------------------------------------------------------------------- Cartesian Forces: Max 0.012534915 RMS 0.004011144 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 = 0.000000417 at pt 34 Maximum DWI gradient std dev = 0.002303035 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 = 2.32057 # 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 2.380172 -0.000589 0.331596 2 6 0 0.718517 0.674746 -1.089033 3 6 0 0.718217 -0.673503 -1.089847 4 1 0 3.427743 -0.000637 0.005005 5 1 0 2.204417 -0.001203 1.414658 6 1 0 0.220187 1.450262 -1.628694 7 1 0 0.219389 -1.448164 -1.630267 8 8 0 1.724208 -1.167601 -0.242920 9 8 0 1.724750 1.167401 -0.241531 10 6 0 -2.127970 0.772851 -0.568274 11 6 0 -2.128774 -0.770835 -0.569332 12 6 0 -1.166897 -1.403291 0.397126 13 6 0 -0.645893 -0.729799 1.441153 14 6 0 -0.645117 0.727538 1.442137 15 6 0 -1.165366 1.402982 0.398988 16 1 0 -1.975902 1.155635 -1.594719 17 1 0 -3.143735 -1.123737 -0.275066 18 1 0 -1.004658 -2.471371 0.265375 19 1 0 -0.092946 -1.232044 2.231089 20 1 0 -0.091666 1.228141 2.232758 21 1 0 -1.002005 2.471075 0.268697 22 1 0 -1.976984 -1.152374 -1.596283 23 1 0 -3.142532 1.126410 -0.273415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288091 0.000000 3 C 2.288101 1.348250 0.000000 4 H 1.097300 2.998827 2.998830 0.000000 5 H 1.097230 2.988858 2.988867 1.866454 0.000000 6 H 3.257797 1.068172 2.246947 3.881043 3.912277 7 H 3.257815 2.246956 1.068167 3.881105 3.912237 8 O 1.456802 2.263087 1.404790 2.079736 2.082942 9 O 1.456796 1.404804 2.263113 2.079731 2.082949 10 C 4.661686 2.895394 3.234928 5.638517 4.827086 11 C 4.662139 3.235253 2.895819 5.638967 4.827535 12 C 3.814913 3.175168 2.509449 4.819949 3.790380 13 C 3.304532 3.199407 2.875748 4.380492 2.942078 14 C 3.303914 2.875606 3.198834 4.379929 2.941371 15 C 3.813842 2.508695 3.174319 4.818923 3.789295 16 H 4.901319 2.783320 3.295287 5.752866 5.279175 17 H 5.669484 4.337520 3.972563 6.672640 5.719963 18 H 4.191208 3.834294 2.835005 5.081191 4.209602 19 H 3.352740 3.913762 3.463895 4.343623 2.731192 20 H 3.351742 3.463660 3.913038 4.342697 2.729940 21 H 4.189534 2.833800 3.833168 5.079524 4.207912 22 H 4.901850 3.295663 2.783864 5.753407 5.279685 23 H 5.668900 3.972019 4.337238 6.672051 5.719350 6 7 8 9 10 6 H 0.000000 7 H 2.898427 0.000000 8 O 3.321995 2.065896 0.000000 9 O 2.065900 3.322030 2.335002 0.000000 10 C 2.664061 3.401592 4.325561 3.886628 0.000000 11 C 3.401932 2.664250 3.887086 4.325952 1.543686 12 C 3.764401 2.456445 2.970470 3.921474 2.567344 13 C 3.863512 3.270838 2.940263 3.471417 2.914156 14 C 3.271251 3.862734 3.470543 2.940150 2.498531 15 C 2.456316 3.763569 3.920405 2.969601 1.503086 16 H 2.216025 3.405927 4.573357 3.940315 1.106000 17 H 4.446769 3.640389 4.868247 5.380761 2.171358 18 H 4.524042 2.477640 3.066740 4.576821 3.532956 19 H 4.710705 3.879990 3.070329 3.895536 3.999670 20 H 3.880387 4.709812 3.894349 3.070042 3.492794 21 H 2.477076 4.523085 4.575363 3.065141 2.202790 22 H 3.406219 2.216461 3.940893 4.573788 2.187713 23 H 3.639992 4.446571 5.380387 4.867559 1.114129 11 12 13 14 15 11 C 0.000000 12 C 1.503080 0.000000 13 C 2.498533 1.347230 0.000000 14 C 2.914166 2.429966 1.457337 0.000000 15 C 2.567348 2.806274 2.429961 1.347235 0.000000 16 H 2.187710 3.342161 3.813175 3.343164 2.166337 17 H 1.114127 2.106629 3.056110 3.552337 3.279116 18 H 2.202770 1.088336 2.131723 3.427399 3.879986 19 H 3.492802 2.132162 1.087198 2.183415 3.383791 20 H 3.999678 3.383800 2.183423 1.087196 2.132162 21 H 3.532970 3.879999 3.427398 2.131725 1.088341 22 H 1.106002 2.166306 3.343110 3.813126 3.342106 23 H 2.171362 3.279047 3.552247 3.056026 2.106609 16 17 18 19 20 16 H 0.000000 17 H 2.881120 0.000000 18 H 4.190279 2.585314 0.000000 19 H 4.887058 3.949665 2.496233 0.000000 20 H 4.266754 4.597351 4.288420 2.460187 0.000000 21 H 2.480156 4.219639 4.942448 4.288410 2.496225 22 H 2.308010 1.762880 2.480109 4.266698 4.887006 23 H 1.762873 2.250148 4.219577 4.597263 3.949562 21 22 23 21 H 0.000000 22 H 4.190240 0.000000 23 H 2.585317 2.881204 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): 1.8828575 1.0324574 0.9565366 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 378.5352874136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\endo_irc_10.chk" B after Tr= -0.000135 0.000000 0.000029 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337668041787E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=8.92D-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=1.97D-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 0.001517806 -0.000002395 0.000833297 2 6 0.011083004 -0.000246856 -0.010409030 3 6 0.011071631 0.000251905 -0.010394151 4 1 0.000171400 -0.000000441 0.000196901 5 1 -0.000004624 0.000000187 0.000042643 6 1 0.000520989 0.000043019 -0.000346962 7 1 0.000520931 -0.000042933 -0.000346784 8 8 0.002876476 -0.000058926 -0.000131833 9 8 0.002877353 0.000053561 -0.000137445 10 6 -0.002337963 0.000084536 0.001414298 11 6 -0.002330956 -0.000084438 0.001409765 12 6 -0.011459019 -0.002759404 0.008290446 13 6 -0.000519916 -0.000481880 0.000338718 14 6 -0.000524807 0.000481254 0.000343740 15 6 -0.011474452 0.002762692 0.008307711 16 1 0.000727147 -0.000084688 0.000241158 17 1 -0.000440536 0.000027190 -0.000867409 18 1 -0.001592003 -0.000352882 0.001074866 19 1 0.000312647 0.000067444 -0.000154598 20 1 0.000312235 -0.000067783 -0.000154288 21 1 -0.001592825 0.000353207 0.001076097 22 1 0.000727195 0.000084138 0.000240675 23 1 -0.000441713 -0.000026508 -0.000867814 ------------------------------------------------------------------- Cartesian Forces: Max 0.011474452 RMS 0.003662300 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 = 0.000000171 at pt 34 Maximum DWI gradient std dev = 0.002271631 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 2.57846 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Maximum number of steps reached. 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 -0.02761 -2.57846 2 -0.02509 -2.32057 3 -0.02236 -2.06269 4 -0.01942 -1.80481 5 -0.01629 -1.54695 6 -0.01300 -1.28909 7 -0.00964 -1.03126 8 -0.00632 -0.77343 9 -0.00330 -0.51562 10 -0.00097 -0.25782 11 0.00000 0.00000 12 -0.00120 0.25792 13 -0.00502 0.51579 14 -0.01114 0.77367 15 -0.01885 1.03154 16 -0.02754 1.28941 17 -0.03677 1.54728 18 -0.04623 1.80516 19 -0.05566 2.06304 20 -0.06487 2.32093 21 -0.07366 2.57881 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 21 Total number of Hessian calculations: 21 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380172 -0.000589 0.331596 2 6 0 0.718517 0.674746 -1.089033 3 6 0 0.718217 -0.673503 -1.089847 4 1 0 3.427743 -0.000637 0.005005 5 1 0 2.204417 -0.001203 1.414658 6 1 0 0.220187 1.450262 -1.628694 7 1 0 0.219389 -1.448164 -1.630267 8 8 0 1.724208 -1.167601 -0.242920 9 8 0 1.724750 1.167401 -0.241531 10 6 0 -2.127970 0.772851 -0.568274 11 6 0 -2.128774 -0.770835 -0.569332 12 6 0 -1.166897 -1.403291 0.397126 13 6 0 -0.645893 -0.729799 1.441153 14 6 0 -0.645117 0.727538 1.442137 15 6 0 -1.165366 1.402982 0.398988 16 1 0 -1.975902 1.155635 -1.594719 17 1 0 -3.143735 -1.123737 -0.275066 18 1 0 -1.004658 -2.471371 0.265375 19 1 0 -0.092946 -1.232044 2.231089 20 1 0 -0.091666 1.228141 2.232758 21 1 0 -1.002005 2.471075 0.268697 22 1 0 -1.976984 -1.152374 -1.596283 23 1 0 -3.142532 1.126410 -0.273415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288091 0.000000 3 C 2.288101 1.348250 0.000000 4 H 1.097300 2.998827 2.998830 0.000000 5 H 1.097230 2.988858 2.988867 1.866454 0.000000 6 H 3.257797 1.068172 2.246947 3.881043 3.912277 7 H 3.257815 2.246956 1.068167 3.881105 3.912237 8 O 1.456802 2.263087 1.404790 2.079736 2.082942 9 O 1.456796 1.404804 2.263113 2.079731 2.082949 10 C 4.661686 2.895394 3.234928 5.638517 4.827086 11 C 4.662139 3.235253 2.895819 5.638967 4.827535 12 C 3.814913 3.175168 2.509449 4.819949 3.790380 13 C 3.304532 3.199407 2.875748 4.380492 2.942078 14 C 3.303914 2.875606 3.198834 4.379929 2.941371 15 C 3.813842 2.508695 3.174319 4.818923 3.789295 16 H 4.901319 2.783320 3.295287 5.752866 5.279175 17 H 5.669484 4.337520 3.972563 6.672640 5.719963 18 H 4.191208 3.834294 2.835005 5.081191 4.209602 19 H 3.352740 3.913762 3.463895 4.343623 2.731192 20 H 3.351742 3.463660 3.913038 4.342697 2.729940 21 H 4.189534 2.833800 3.833168 5.079524 4.207912 22 H 4.901850 3.295663 2.783864 5.753407 5.279685 23 H 5.668900 3.972019 4.337238 6.672051 5.719350 6 7 8 9 10 6 H 0.000000 7 H 2.898427 0.000000 8 O 3.321995 2.065896 0.000000 9 O 2.065900 3.322030 2.335002 0.000000 10 C 2.664061 3.401592 4.325561 3.886628 0.000000 11 C 3.401932 2.664250 3.887086 4.325952 1.543686 12 C 3.764401 2.456445 2.970470 3.921474 2.567344 13 C 3.863512 3.270838 2.940263 3.471417 2.914156 14 C 3.271251 3.862734 3.470543 2.940150 2.498531 15 C 2.456316 3.763569 3.920405 2.969601 1.503086 16 H 2.216025 3.405927 4.573357 3.940315 1.106000 17 H 4.446769 3.640389 4.868247 5.380761 2.171358 18 H 4.524042 2.477640 3.066740 4.576821 3.532956 19 H 4.710705 3.879990 3.070329 3.895536 3.999670 20 H 3.880387 4.709812 3.894349 3.070042 3.492794 21 H 2.477076 4.523085 4.575363 3.065141 2.202790 22 H 3.406219 2.216461 3.940893 4.573788 2.187713 23 H 3.639992 4.446571 5.380387 4.867559 1.114129 11 12 13 14 15 11 C 0.000000 12 C 1.503080 0.000000 13 C 2.498533 1.347230 0.000000 14 C 2.914166 2.429966 1.457337 0.000000 15 C 2.567348 2.806274 2.429961 1.347235 0.000000 16 H 2.187710 3.342161 3.813175 3.343164 2.166337 17 H 1.114127 2.106629 3.056110 3.552337 3.279116 18 H 2.202770 1.088336 2.131723 3.427399 3.879986 19 H 3.492802 2.132162 1.087198 2.183415 3.383791 20 H 3.999678 3.383800 2.183423 1.087196 2.132162 21 H 3.532970 3.879999 3.427398 2.131725 1.088341 22 H 1.106002 2.166306 3.343110 3.813126 3.342106 23 H 2.171362 3.279047 3.552247 3.056026 2.106609 16 17 18 19 20 16 H 0.000000 17 H 2.881120 0.000000 18 H 4.190279 2.585314 0.000000 19 H 4.887058 3.949665 2.496233 0.000000 20 H 4.266754 4.597351 4.288420 2.460187 0.000000 21 H 2.480156 4.219639 4.942448 4.288410 2.496225 22 H 2.308010 1.762880 2.480109 4.266698 4.887006 23 H 1.762873 2.250148 4.219577 4.597263 3.949562 21 22 23 21 H 0.000000 22 H 4.190240 0.000000 23 H 2.585317 2.881204 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): 1.8828575 1.0324574 0.9565366 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17359 -1.08003 -1.06255 -0.97124 -0.95289 Alpha occ. eigenvalues -- -0.95098 -0.87698 -0.80812 -0.79475 -0.76131 Alpha occ. eigenvalues -- -0.66010 -0.63318 -0.62462 -0.59402 -0.58048 Alpha occ. eigenvalues -- -0.57138 -0.56370 -0.53340 -0.51217 -0.49791 Alpha occ. eigenvalues -- -0.48808 -0.48638 -0.46282 -0.46121 -0.44852 Alpha occ. eigenvalues -- -0.43043 -0.42447 -0.39791 -0.31804 -0.30909 Alpha virt. eigenvalues -- 0.02124 0.03718 0.05921 0.08117 0.08178 Alpha virt. eigenvalues -- 0.10893 0.14430 0.15019 0.16153 0.17025 Alpha virt. eigenvalues -- 0.17588 0.18130 0.18243 0.18969 0.18988 Alpha virt. eigenvalues -- 0.20834 0.20960 0.21129 0.21405 0.21785 Alpha virt. eigenvalues -- 0.22163 0.22744 0.23146 0.23540 0.24202 Alpha virt. eigenvalues -- 0.24218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791850 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.013364 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.013344 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873478 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870781 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814609 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 0.814604 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.408341 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.408360 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.258520 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258494 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126970 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 4.159102 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.159195 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.126874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.870710 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858029 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863973 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 0.858350 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858346 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.863967 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870711 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858026 Mulliken charges: 1 1 C 0.208150 2 C -0.013364 3 C -0.013344 4 H 0.126522 5 H 0.129219 6 H 0.185391 7 H 0.185396 8 O -0.408341 9 O -0.408360 10 C -0.258520 11 C -0.258494 12 C -0.126970 13 C -0.159102 14 C -0.159195 15 C -0.126874 16 H 0.129290 17 H 0.141971 18 H 0.136027 19 H 0.141650 20 H 0.141654 21 H 0.136033 22 H 0.129289 23 H 0.141974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463891 2 C 0.172027 3 C 0.172053 8 O -0.408341 9 O -0.408360 10 C 0.012743 11 C 0.012766 12 C 0.009057 13 C -0.017452 14 C -0.017541 15 C 0.009158 APT charges: 1 1 C 0.208150 2 C -0.013364 3 C -0.013344 4 H 0.126522 5 H 0.129219 6 H 0.185391 7 H 0.185396 8 O -0.408341 9 O -0.408360 10 C -0.258520 11 C -0.258494 12 C -0.126970 13 C -0.159102 14 C -0.159195 15 C -0.126874 16 H 0.129290 17 H 0.141971 18 H 0.136027 19 H 0.141650 20 H 0.141654 21 H 0.136033 22 H 0.129289 23 H 0.141974 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.463891 2 C 0.172027 3 C 0.172053 8 O -0.408341 9 O -0.408360 10 C 0.012743 11 C 0.012766 12 C 0.009057 13 C -0.017452 14 C -0.017541 15 C 0.009158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9975 Y= 0.0009 Z= -0.7337 Tot= 1.2382 N-N= 3.785352874136D+02 E-N=-6.807881291229D+02 KE=-3.748925066398D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.271 0.001 78.280 20.432 0.006 55.370 This type of calculation cannot be archived. TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 14:23:41 2016.