Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3532. 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 05-Dec-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\3rdyrdielsalder\mam exo irc j3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(reverse,maxpoints=50,recorrect=never,calcfc) ram1 geom=connecti vity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=2,26=1,38=1,42=50,44=3,57=2,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,140=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=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=2,26=1,42=50,44=3,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=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=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,22=2,26=1,42=50,44=3,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ----- daexo ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30711 -0.69509 -0.66498 C -1.37216 -1.35458 0.13206 C -0.96782 -0.76275 1.4381 C -0.96459 0.75932 1.44007 C -1.36878 1.35634 0.13637 C -2.30544 0.70164 -0.66267 H -1.69013 1.12951 2.21774 H 0.04725 1.14159 1.74583 H -1.69668 -1.13183 2.21321 H 0.04173 -1.15017 1.74486 H -1.21469 -2.44046 0.02703 H -2.91601 -1.24949 -1.3935 H -2.91299 1.25989 -1.38939 H -1.20871 2.44216 0.03473 C 1.42391 -1.14052 -0.23863 C 0.29153 -0.70447 -1.10021 C 0.29271 0.70567 -1.09954 C 1.42618 1.1391 -0.23814 O 2.07698 -0.00148 0.27432 O 1.88366 -2.22001 0.09756 O 1.88835 2.21751 0.09827 H -0.06672 -1.34574 -1.909 H -0.0655 1.34832 -1.90725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = All updating 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 -2.307114 -0.695086 -0.664981 2 6 0 -1.372159 -1.354579 0.132064 3 6 0 -0.967823 -0.762754 1.438095 4 6 0 -0.964587 0.759318 1.440069 5 6 0 -1.368784 1.356344 0.136372 6 6 0 -2.305441 0.701642 -0.662674 7 1 0 -1.690128 1.129514 2.217737 8 1 0 0.047252 1.141586 1.745833 9 1 0 -1.696675 -1.131832 2.213208 10 1 0 0.041734 -1.150167 1.744862 11 1 0 -1.214690 -2.440455 0.027025 12 1 0 -2.916013 -1.249491 -1.393499 13 1 0 -2.912985 1.259893 -1.389393 14 1 0 -1.208714 2.442163 0.034729 15 6 0 1.423912 -1.140524 -0.238627 16 6 0 0.291525 -0.704465 -1.100214 17 6 0 0.292706 0.705673 -1.099536 18 6 0 1.426175 1.139101 -0.238137 19 8 0 2.076984 -0.001475 0.274315 20 8 0 1.883664 -2.220013 0.097564 21 8 0 1.888351 2.217511 0.098266 22 1 0 -0.066716 -1.345739 -1.909003 23 1 0 -0.065504 1.348319 -1.907247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394400 0.000000 3 C 2.494235 1.489786 0.000000 4 C 2.889447 2.519038 1.522077 0.000000 5 C 2.393950 2.710929 2.519093 1.489779 0.000000 6 C 1.396731 2.393881 2.889102 2.494543 1.394430 7 H 3.466973 3.259119 2.170310 1.126154 2.118205 8 H 3.837763 3.293906 2.179814 1.124028 2.154447 9 H 2.974450 2.118039 1.126163 2.170287 3.257573 10 H 3.395810 2.154529 1.124011 2.179843 3.295360 11 H 2.172228 1.102251 2.206069 3.506821 3.801498 12 H 1.099482 2.172987 3.471352 3.984029 3.394819 13 H 2.171128 3.394767 3.983647 3.471698 2.172975 14 H 3.396823 3.801505 3.506987 2.206025 1.102251 15 C 3.781633 2.828647 2.945251 3.483152 3.764854 16 C 2.634851 2.170023 2.834143 3.189595 2.921079 17 C 2.984967 2.921173 3.191361 2.834300 2.170574 18 C 4.181374 3.766452 3.486837 2.945565 2.828294 19 O 4.536925 3.707791 3.347354 3.344988 3.706213 20 O 4.524323 3.369058 3.471542 4.334889 4.834279 21 O 5.164077 4.836517 4.339914 3.473617 3.369271 22 H 2.643922 2.422852 3.514958 4.056319 3.630453 23 H 3.277735 3.629297 4.057354 3.515650 2.423836 6 7 8 9 10 6 C 0.000000 7 H 2.976315 0.000000 8 H 3.395530 1.800369 0.000000 9 H 3.464523 2.261360 2.903128 0.000000 10 H 3.838575 2.901707 2.291760 1.800486 0.000000 11 H 3.396792 4.215441 4.168671 2.593106 2.488857 12 H 2.171134 4.494829 4.934936 3.809063 4.313634 13 H 1.099488 3.811006 4.313542 4.492048 4.935819 14 H 2.172233 2.592360 2.489343 4.213943 4.170493 15 C 4.181084 4.569906 3.322845 3.968581 2.417589 16 C 2.985433 4.277760 3.401111 3.887717 2.890589 17 C 2.634622 3.887875 2.889012 4.278824 3.405544 18 C 3.781079 3.967714 2.416107 4.573666 3.330122 19 O 4.536295 4.387158 2.755316 4.390617 2.761203 20 O 5.163587 5.337270 4.170078 4.298711 2.692743 21 O 4.523801 4.299001 2.694761 5.342611 4.178819 22 H 3.279786 5.078615 4.422398 4.437921 3.660702 23 H 2.642815 4.438780 3.660662 5.078387 4.426266 11 12 13 14 15 11 H 0.000000 12 H 2.516105 0.000000 13 H 4.310803 2.509389 0.000000 14 H 4.882628 4.310802 2.516034 0.000000 15 C 2.953407 4.492277 5.088707 4.454334 0.000000 16 C 2.559885 3.266706 3.769776 3.666072 1.488214 17 C 3.665993 3.768947 3.266134 2.560511 2.330072 18 C 4.456198 5.088696 4.490912 2.952129 2.279626 19 O 4.104253 5.410099 5.409137 4.101778 1.409626 20 O 3.106987 5.118797 6.109716 5.594876 1.220530 21 O 5.597373 6.109614 5.116932 3.105852 3.406699 22 H 2.502889 2.897154 3.893656 4.407999 2.248164 23 H 4.406455 3.890753 2.895538 2.504934 3.346191 16 17 18 19 20 16 C 0.000000 17 C 1.410139 0.000000 18 C 2.330095 1.488160 0.000000 19 O 2.360379 2.360333 1.409636 0.000000 20 O 2.503291 3.538903 3.406705 2.233948 0.000000 21 O 3.538948 2.503291 1.220550 2.233937 4.437527 22 H 1.092570 2.234438 3.345885 3.342061 2.931663 23 H 2.234434 1.092568 2.248290 3.342366 4.533378 21 22 23 21 O 0.000000 22 H 4.533009 0.000000 23 H 2.931745 2.694059 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200006 0.8808821 0.6754619 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5601314326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196926302E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.05D-07 Max=5.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.64D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=2.49D-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 -- -1.55555 -1.45667 -1.44456 -1.36910 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83226 -0.81028 -0.67968 -0.66423 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59049 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55531 -0.54826 -0.54275 -0.52983 -0.52327 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45538 -0.45529 -0.44546 Alpha occ. eigenvalues -- -0.43244 -0.42543 -0.36668 -0.34275 Alpha virt. eigenvalues -- -0.04044 -0.02013 0.03385 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15451 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151527 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080658 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148967 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897064 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892520 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897116 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892479 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861906 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859918 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859918 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861879 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677311 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205134 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205265 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677301 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264534 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263272 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263273 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829393 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829369 Mulliken charges: 1 1 C -0.149001 2 C -0.080686 3 C -0.151507 4 C -0.151527 5 C -0.080658 6 C -0.148967 7 H 0.102936 8 H 0.107480 9 H 0.102884 10 H 0.107521 11 H 0.138094 12 H 0.140082 13 H 0.140082 14 H 0.138121 15 C 0.322689 16 C -0.205134 17 C -0.205265 18 C 0.322699 19 O -0.264534 20 O -0.263272 21 O -0.263273 22 H 0.170607 23 H 0.170631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008919 2 C 0.057408 3 C 0.058898 4 C 0.058889 5 C 0.057463 6 C -0.008886 15 C 0.322689 16 C -0.034527 17 C -0.034635 18 C 0.322699 19 O -0.264534 20 O -0.263272 21 O -0.263273 APT charges: 1 1 C -0.149001 2 C -0.080686 3 C -0.151507 4 C -0.151527 5 C -0.080658 6 C -0.148967 7 H 0.102936 8 H 0.107480 9 H 0.102884 10 H 0.107521 11 H 0.138094 12 H 0.140082 13 H 0.140082 14 H 0.138121 15 C 0.322689 16 C -0.205134 17 C -0.205265 18 C 0.322699 19 O -0.264534 20 O -0.263272 21 O -0.263273 22 H 0.170607 23 H 0.170631 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008919 2 C 0.057408 3 C 0.058898 4 C 0.058889 5 C 0.057463 6 C -0.008886 15 C 0.322689 16 C -0.034527 17 C -0.034635 18 C 0.322699 19 O -0.264534 20 O -0.263272 21 O -0.263273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2730 Y= 0.0043 Z= -1.7780 Tot= 5.5647 N-N= 4.705601314326D+02 E-N=-8.432719384045D+02 KE=-4.715044404548D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.609 0.043 117.862 8.102 0.038 51.685 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029909 0.000015860 -0.000007638 2 6 0.000003967 -0.000015207 0.000026746 3 6 0.000015595 0.000005381 -0.000023158 4 6 0.000011518 0.000005095 -0.000020747 5 6 -0.000015815 -0.000020159 -0.000034535 6 6 0.000010716 0.000018547 0.000036084 7 1 -0.000012322 -0.000006542 -0.000007648 8 1 0.000002297 0.000006244 -0.000002103 9 1 0.000002586 0.000001608 0.000004049 10 1 0.000005942 -0.000002058 -0.000013757 11 1 0.000003183 -0.000000048 -0.000000271 12 1 0.000004076 -0.000000323 -0.000005305 13 1 -0.000001851 0.000000776 0.000004420 14 1 0.000007049 -0.000002163 -0.000006353 15 6 -0.000003079 0.000012656 -0.000003468 16 6 -0.000000245 -0.000016226 0.000030863 17 6 -0.000020210 0.000007362 0.000046026 18 6 0.000011166 0.000026857 0.000010985 19 8 0.000004316 -0.000007071 -0.000009098 20 8 0.000003379 -0.000012326 0.000006282 21 8 -0.000021423 -0.000020764 -0.000004017 22 1 0.000002518 0.000004230 -0.000021911 23 1 0.000016544 -0.000001728 -0.000005448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046026 RMS 0.000014705 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 0.2654 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 -2.374830 -0.690152 -0.659679 2 6 0 -1.420287 -1.350633 0.131580 3 6 0 -1.032987 -0.762801 1.446039 4 6 0 -1.029749 0.759407 1.448017 5 6 0 -1.416947 1.352433 0.135878 6 6 0 -2.373173 0.696763 -0.657390 7 1 0 -1.758537 1.130918 2.221273 8 1 0 -0.018566 1.140949 1.757773 9 1 0 -1.765085 -1.133173 2.216722 10 1 0 -0.024093 -1.149502 1.756796 11 1 0 -1.277734 -2.439444 0.032162 12 1 0 -2.990539 -1.252269 -1.376462 13 1 0 -2.987494 1.262699 -1.372366 14 1 0 -1.271759 2.441199 0.039859 15 6 0 1.358039 -1.140491 -0.231345 16 6 0 0.213521 -0.711061 -1.080277 17 6 0 0.214732 0.712311 -1.079584 18 6 0 1.360307 1.139108 -0.230863 19 8 0 2.011439 -0.001455 0.280693 20 8 0 1.819056 -2.219783 0.105237 21 8 0 1.823741 2.217321 0.105939 22 1 0 -0.116708 -1.339570 -1.912410 23 1 0 -0.115569 1.342202 -1.910632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404806 0.000000 3 C 2.497973 1.491090 0.000000 4 C 2.890129 2.517498 1.522213 0.000000 5 C 2.392197 2.703072 2.517571 1.491078 0.000000 6 C 1.386918 2.392133 2.889782 2.498290 1.404830 7 H 3.463523 3.261797 2.171078 1.125645 2.124765 8 H 3.840441 3.288968 2.179563 1.124284 2.151915 9 H 2.973506 2.124615 1.125653 2.171056 3.260268 10 H 3.402398 2.152007 1.124266 2.179592 3.290456 11 H 2.177679 1.102594 2.206826 3.506963 3.795849 12 H 1.099478 2.179349 3.469597 3.983619 3.398211 13 H 2.167235 3.398161 3.983234 3.469961 2.179328 14 H 3.392857 3.795848 3.507131 2.206785 1.102592 15 C 3.784255 2.809799 2.945042 3.483016 3.748342 16 C 2.622385 2.132365 2.817576 3.178092 2.897493 17 C 2.974736 2.897576 3.179863 2.817750 2.132950 18 C 4.181067 3.749917 3.486705 2.945366 2.809474 19 O 4.538498 3.690428 3.347568 3.345203 3.688877 20 O 4.529188 3.354021 3.471987 4.335242 4.820102 21 O 5.164065 4.822310 4.340264 3.474060 3.354248 22 H 2.662742 2.424322 3.528656 4.065934 3.623946 23 H 3.286276 3.622746 4.066932 3.529292 2.425261 6 7 8 9 10 6 C 0.000000 7 H 2.975394 0.000000 8 H 3.402130 1.800675 0.000000 9 H 3.461063 2.264105 2.903893 0.000000 10 H 3.841245 2.902473 2.290458 1.800792 0.000000 11 H 3.392825 4.215550 4.169227 2.591555 2.491972 12 H 2.167241 4.487884 4.937970 3.798275 4.315978 13 H 1.099484 3.800255 4.315916 4.485091 4.938837 14 H 2.177688 2.590821 2.492463 4.214052 4.171052 15 C 4.180784 4.570304 3.325147 3.968247 2.421378 16 C 2.975196 4.264051 3.396813 3.868238 2.880568 17 C 2.622164 3.868420 2.879019 4.265104 3.401240 18 C 3.783711 3.967395 2.419911 4.574058 3.332429 19 O 4.537878 4.388717 2.758220 4.392167 2.764106 20 O 5.163587 5.338911 4.171601 4.299436 2.696357 21 O 4.528670 4.299724 2.698375 5.344239 4.180349 22 H 3.288368 5.087853 4.430898 4.450784 3.675293 23 H 2.661576 4.451587 3.675202 5.087577 4.434748 11 12 13 14 15 11 H 0.000000 12 H 2.515414 0.000000 13 H 4.312985 2.514973 0.000000 14 H 4.880652 4.312990 2.515351 0.000000 15 C 2.950257 4.498212 5.095184 4.451729 0.000000 16 C 2.539423 3.262918 3.771941 3.660260 1.488292 17 C 3.660190 3.771137 3.262346 2.540052 2.336564 18 C 4.453591 5.095188 4.496852 2.948983 2.279600 19 O 4.101734 5.415763 5.414797 4.099262 1.409439 20 O 3.105430 5.124814 6.116691 5.593046 1.220941 21 O 5.595538 6.116605 5.122955 3.104289 3.406690 22 H 2.517750 2.924682 3.912143 4.409049 2.245104 23 H 4.407485 3.909229 2.923013 2.519720 3.339953 16 17 18 19 20 16 C 0.000000 17 C 1.423373 0.000000 18 C 2.336610 1.488229 0.000000 19 O 2.363956 2.363889 1.409449 0.000000 20 O 2.501885 3.546101 3.406694 2.233557 0.000000 21 O 3.546172 2.501885 1.220963 2.233548 4.437107 22 H 1.093856 2.239122 3.339614 3.336055 2.931358 23 H 2.239125 1.093848 2.245235 3.336388 4.527057 21 22 23 21 O 0.000000 22 H 4.526649 0.000000 23 H 2.931435 2.681773 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2224407 0.8831606 0.6765005 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7805614792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.122640 0.000040 0.014513 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513543403290E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001918411 0.002730268 -0.001661647 2 6 0.010366696 0.002174083 -0.004897019 3 6 -0.000205311 -0.000062037 0.000128122 4 6 -0.000208077 0.000072538 0.000133245 5 6 0.010326558 -0.002214297 -0.004964032 6 6 -0.001887079 -0.002687355 -0.001628171 7 1 -0.000155589 0.000051894 -0.000213202 8 1 -0.000054605 -0.000033439 0.000181861 9 1 -0.000140682 -0.000055866 -0.000202551 10 1 -0.000051372 0.000037042 0.000169970 11 1 0.000014355 0.000091115 -0.000074537 12 1 -0.000446743 -0.000106419 0.000553864 13 1 -0.000452110 0.000105897 0.000562862 14 1 0.000018099 -0.000092876 -0.000081022 15 6 -0.000338072 -0.000041898 -0.000185368 16 6 -0.008082589 -0.004825682 0.007011828 17 6 -0.008082655 0.004815922 0.007038765 18 6 -0.000320332 0.000080031 -0.000175352 19 8 -0.000475721 -0.000007683 -0.001048277 20 8 0.000209005 0.000223115 -0.000063706 21 8 0.000182708 -0.000257978 -0.000074595 22 1 0.000846017 0.000572227 -0.000263269 23 1 0.000855911 -0.000568602 -0.000247770 ------------------------------------------------------------------- Cartesian Forces: Max 0.010366696 RMS 0.002901771 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 = 0.000008554 at pt 24 Maximum DWI gradient std dev = 0.053109969 at pt 4 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 0.26539 # 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 -2.377810 -0.685381 -0.662227 2 6 0 -1.403444 -1.346904 0.123446 3 6 0 -1.033290 -0.762867 1.446232 4 6 0 -1.030080 0.759489 1.448213 5 6 0 -1.400108 1.348674 0.127682 6 6 0 -2.376159 0.692023 -0.659930 7 1 0 -1.761777 1.132200 2.217309 8 1 0 -0.019440 1.140261 1.761563 9 1 0 -1.768082 -1.134495 2.212900 10 1 0 -0.024859 -1.148741 1.760406 11 1 0 -1.277182 -2.438753 0.030535 12 1 0 -3.000428 -1.255219 -1.366707 13 1 0 -2.997460 1.265668 -1.362493 14 1 0 -1.271140 2.440485 0.038141 15 6 0 1.357386 -1.140465 -0.231800 16 6 0 0.200477 -0.718150 -1.068250 17 6 0 0.201704 0.719389 -1.067504 18 6 0 1.359659 1.139085 -0.231306 19 8 0 2.010877 -0.001462 0.279430 20 8 0 1.819369 -2.219593 0.105204 21 8 0 1.824038 2.217123 0.105903 22 1 0 -0.102090 -1.332781 -1.922835 23 1 0 -0.100917 1.335512 -1.920959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415727 0.000000 3 C 2.501867 1.492607 0.000000 4 C 2.891018 2.516207 1.522361 0.000000 5 C 2.391075 2.695583 2.516295 1.492603 0.000000 6 C 1.377407 2.391040 2.890661 2.502148 1.415697 7 H 3.460467 3.264754 2.171758 1.125079 2.131715 8 H 3.843129 3.284034 2.179270 1.124530 2.149244 9 H 2.973185 2.131642 1.125081 2.171766 3.263383 10 H 3.408846 2.149279 1.124516 2.179283 3.285450 11 H 2.183028 1.103045 2.207323 3.507082 3.790666 12 H 1.099390 2.186165 3.467660 3.983101 3.402129 13 H 2.163546 3.402122 3.982695 3.467978 2.186103 14 H 3.389141 3.790659 3.507244 2.207297 1.103042 15 C 3.787355 2.791236 2.945115 3.483140 3.732133 16 C 2.610267 2.094763 2.801214 3.167061 2.874698 17 C 2.965051 2.874792 3.168780 2.801380 2.095298 18 C 4.181274 3.733728 3.486798 2.945459 2.790899 19 O 4.540379 3.673164 3.347853 3.345523 3.671610 20 O 4.534211 3.338928 3.472473 4.335662 4.806046 21 O 5.164309 4.808246 4.340638 3.474547 3.339131 22 H 2.680888 2.425074 3.541546 4.074644 3.616583 23 H 3.294338 3.615456 4.075597 3.542099 2.425903 6 7 8 9 10 6 C 0.000000 7 H 2.974849 0.000000 8 H 3.408616 1.800974 0.000000 9 H 3.458190 2.266708 2.904474 0.000000 10 H 3.843832 2.903159 2.289008 1.801050 0.000000 11 H 3.389137 4.215272 4.169857 2.589361 2.494974 12 H 2.163561 4.480982 4.940717 3.787722 4.317890 13 H 1.099400 3.789421 4.317876 4.478347 4.941480 14 H 2.183000 2.588650 2.495500 4.213907 4.171565 15 C 4.180988 4.570811 3.327290 3.968015 2.424779 16 C 2.965530 4.250780 3.392623 3.848963 2.870101 17 C 2.610027 3.849113 2.868738 4.251823 3.396810 18 C 3.786808 3.967257 2.423519 4.574503 3.334360 19 O 4.539758 4.390158 2.760876 4.393473 2.766543 20 O 5.163855 5.340422 4.172932 4.299957 2.699555 21 O 4.533661 4.300367 2.701712 5.345662 4.181487 22 H 3.296385 5.096223 4.438192 4.463088 3.688644 23 H 2.679739 4.463749 3.688595 5.095995 4.441818 11 12 13 14 15 11 H 0.000000 12 H 2.514480 0.000000 13 H 4.315393 2.520892 0.000000 14 H 4.879248 4.315352 2.514389 0.000000 15 C 2.948783 4.504633 5.102218 4.450306 0.000000 16 C 2.520175 3.259342 3.774774 3.656054 1.488770 17 C 3.656044 3.773890 3.258848 2.520693 2.343728 18 C 4.452237 5.102175 4.503343 2.947431 2.279552 19 O 4.100448 5.421702 5.420791 4.097922 1.409161 20 O 3.105195 5.130982 6.123971 5.592144 1.221277 21 O 5.594678 6.123823 5.129162 3.103967 3.406641 22 H 2.533706 2.952229 3.930533 4.410175 2.242020 23 H 4.408742 3.927626 2.950717 2.535441 3.333222 16 17 18 19 20 16 C 0.000000 17 C 1.437540 0.000000 18 C 2.343822 1.488701 0.000000 19 O 2.368001 2.367904 1.409179 0.000000 20 O 2.500427 3.553830 3.406654 2.233190 0.000000 21 O 3.553929 2.500412 1.221279 2.233190 4.436718 22 H 1.095278 2.243944 3.332882 3.329716 2.931106 23 H 2.243987 1.095250 2.242051 3.329998 4.520134 21 22 23 21 O 0.000000 22 H 4.519686 0.000000 23 H 2.931017 2.668294 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2247447 0.8853138 0.6774363 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9857688534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= 0.000027 0.000001 -0.000048 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.541942332458E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003347777 0.004181576 -0.002972431 2 6 0.020299964 0.004620795 -0.010346976 3 6 -0.000342679 -0.000109613 0.000172942 4 6 -0.000364188 0.000119345 0.000179077 5 6 0.020282409 -0.004639221 -0.010383776 6 6 -0.003365094 -0.004159051 -0.002978952 7 1 -0.000305479 0.000135566 -0.000449040 8 1 -0.000118602 -0.000090736 0.000389485 9 1 -0.000297457 -0.000135997 -0.000444817 10 1 -0.000113250 0.000093175 0.000383164 11 1 0.000012673 0.000231330 -0.000142173 12 1 -0.000918831 -0.000226664 0.001160392 13 1 -0.000919240 0.000224525 0.001164561 14 1 0.000014884 -0.000229991 -0.000145816 15 6 -0.000647475 -0.000168174 -0.000221436 16 6 -0.016190091 -0.008894911 0.014044027 17 6 -0.016162479 0.008892525 0.014084269 18 6 -0.000641787 0.000161563 -0.000217350 19 8 -0.000927871 -0.000005013 -0.002186200 20 8 0.000459858 0.000509697 -0.000170517 21 8 0.000448635 -0.000513858 -0.000170290 22 1 0.001574180 0.001142351 -0.000373917 23 1 0.001569695 -0.001139219 -0.000374227 ------------------------------------------------------------------- Cartesian Forces: Max 0.020299964 RMS 0.005716453 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 = 0.000009668 at pt 41 Maximum DWI gradient std dev = 0.037603244 at pt 55 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 0.53069 # 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 -2.380576 -0.681499 -0.664646 2 6 0 -1.386568 -1.343059 0.114911 3 6 0 -1.033563 -0.762927 1.446277 4 6 0 -1.030369 0.759556 1.448262 5 6 0 -1.383249 1.344817 0.119119 6 6 0 -2.378940 0.688157 -0.662356 7 1 0 -1.765098 1.133701 2.212848 8 1 0 -0.020415 1.139424 1.765504 9 1 0 -1.771333 -1.135991 2.208463 10 1 0 -0.025796 -1.147885 1.764295 11 1 0 -1.276781 -2.437732 0.029084 12 1 0 -3.010737 -1.258402 -1.356045 13 1 0 -3.007774 1.268842 -1.351805 14 1 0 -1.270720 2.439467 0.036664 15 6 0 1.356765 -1.140481 -0.232000 16 6 0 0.187250 -0.725096 -1.056149 17 6 0 0.188499 0.726334 -1.055374 18 6 0 1.359043 1.139096 -0.231504 19 8 0 2.010338 -0.001465 0.278061 20 8 0 1.819707 -2.219350 0.105113 21 8 0 1.824371 2.216877 0.105813 22 1 0 -0.088673 -1.325191 -1.931089 23 1 0 -0.087542 1.327942 -1.929200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425981 0.000000 3 C 2.505408 1.494558 0.000000 4 C 2.892072 2.515093 1.522487 0.000000 5 C 2.390587 2.687881 2.515196 1.494549 0.000000 6 C 1.369660 2.390562 2.891716 2.505684 1.425940 7 H 3.457418 3.267869 2.172549 1.124456 2.138710 8 H 3.846005 3.279262 2.178834 1.124700 2.147111 9 H 2.971951 2.138663 1.124459 2.172563 3.266554 10 H 3.415005 2.147152 1.124688 2.178846 3.280677 11 H 2.187231 1.103507 2.207388 3.506770 3.785117 12 H 1.099069 2.192899 3.465217 3.982230 3.406109 13 H 2.160879 3.406111 3.981816 3.465528 2.192823 14 H 3.385860 3.785109 3.506933 2.207369 1.103504 15 C 3.790194 2.772592 2.944968 3.483078 3.715867 16 C 2.597866 2.056736 2.784592 3.155766 2.851712 17 C 2.955471 2.851805 3.157466 2.784769 2.057266 18 C 4.181737 3.717456 3.486719 2.945328 2.772259 19 O 4.542166 3.655881 3.348117 3.345807 3.654335 20 O 4.538711 3.323881 3.472902 4.335997 4.791911 21 O 5.164859 4.794096 4.340952 3.474981 3.324077 22 H 2.696486 2.423008 3.551840 4.080806 3.606691 23 H 3.300751 3.605566 4.081732 3.552357 2.423789 6 7 8 9 10 6 C 0.000000 7 H 2.973569 0.000000 8 H 3.414790 1.801130 0.000000 9 H 3.455185 2.269704 2.905072 0.000000 10 H 3.846683 2.903791 2.287316 1.801201 0.000000 11 H 3.385857 4.214547 4.170091 2.586272 2.497924 12 H 2.160895 4.473341 4.943246 3.775821 4.319561 13 H 1.099076 3.777468 4.319570 4.470740 4.943970 14 H 2.187205 2.585578 2.498452 4.213220 4.171766 15 C 4.181461 4.571129 3.329357 3.967477 2.428317 16 C 2.955958 4.237113 3.388405 3.829174 2.859902 17 C 2.597626 3.829329 2.858608 4.238139 3.392514 18 C 3.789656 3.966755 2.427127 4.574791 3.336356 19 O 4.541555 4.391573 2.763706 4.394842 2.769298 20 O 5.164421 5.341940 4.174244 4.300386 2.703110 21 O 4.538159 4.300832 2.705312 5.347143 4.182738 22 H 3.302813 5.101839 4.443399 4.472475 3.700169 23 H 2.695315 4.473085 3.700120 5.101605 4.446958 11 12 13 14 15 11 H 0.000000 12 H 2.513167 0.000000 13 H 4.317625 2.527250 0.000000 14 H 4.877208 4.317585 2.513080 0.000000 15 C 2.947302 4.511371 5.109600 4.448807 0.000000 16 C 2.500848 3.255991 3.777748 3.651626 1.489809 17 C 3.651631 3.776864 3.255511 2.501338 2.351125 18 C 4.450749 5.109557 4.510100 2.945935 2.279578 19 O 4.099089 5.427835 5.426932 4.096555 1.408786 20 O 3.105110 5.137276 6.131450 5.591064 1.221441 21 O 5.593604 6.131302 5.135469 3.103854 3.406556 22 H 2.547867 2.978858 3.947876 4.409301 2.238373 23 H 4.407887 3.944966 2.977353 2.549513 3.325602 16 17 18 19 20 16 C 0.000000 17 C 1.451431 0.000000 18 C 2.351244 1.489733 0.000000 19 O 2.372215 2.372095 1.408801 0.000000 20 O 2.499248 3.561548 3.406564 2.232771 0.000000 21 O 3.561674 2.499229 1.221443 2.232777 4.436229 22 H 1.096252 2.247767 3.325234 3.322415 2.930454 23 H 2.247820 1.096222 2.238402 3.322714 4.512129 21 22 23 21 O 0.000000 22 H 4.511646 0.000000 23 H 2.930340 2.653134 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2271473 0.8875213 0.6783545 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2079039861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000014 0.000000 0.000007 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.587117665114E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004020179 0.004717793 -0.003634911 2 6 0.028108377 0.006962891 -0.015310756 3 6 -0.000322091 -0.000115030 -0.000090977 4 6 -0.000344690 0.000124856 -0.000082591 5 6 0.028076491 -0.006976712 -0.015351192 6 6 -0.004043762 -0.004696845 -0.003647440 7 1 -0.000476436 0.000221368 -0.000710983 8 1 -0.000170712 -0.000131704 0.000587744 9 1 -0.000468617 -0.000219869 -0.000709688 10 1 -0.000166870 0.000133591 0.000581830 11 1 0.000078157 0.000321594 -0.000222992 12 1 -0.001343671 -0.000376329 0.001652231 13 1 -0.001344329 0.000374315 0.001653872 14 1 0.000079623 -0.000320976 -0.000226286 15 6 -0.001147856 -0.000197892 -0.000017313 16 6 -0.022777057 -0.011153237 0.020315253 17 6 -0.022737619 0.011151612 0.020360538 18 6 -0.001139378 0.000188820 -0.000015675 19 8 -0.001233113 -0.000005440 -0.003341539 20 8 0.000782928 0.000712002 -0.000316039 21 8 0.000771302 -0.000717624 -0.000315634 22 1 0.001923564 0.001424369 -0.000578585 23 1 0.001915939 -0.001421552 -0.000578869 ------------------------------------------------------------------- Cartesian Forces: Max 0.028108377 RMS 0.007988155 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 = 0.000018367 at pt 36 Maximum DWI gradient std dev = 0.027955116 at pt 28 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 0.79599 # 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 -2.382912 -0.678538 -0.666752 2 6 0 -1.369834 -1.338907 0.105814 3 6 0 -1.033709 -0.762969 1.446070 4 6 0 -1.030527 0.759604 1.448060 5 6 0 -1.366535 1.340656 0.110000 6 6 0 -2.381290 0.685208 -0.664470 7 1 0 -1.768810 1.135411 2.207486 8 1 0 -0.021548 1.138572 1.769804 9 1 0 -1.774996 -1.137687 2.203104 10 1 0 -0.026907 -1.147022 1.768556 11 1 0 -1.275791 -2.436165 0.027319 12 1 0 -3.021128 -1.261737 -1.344738 13 1 0 -3.018165 1.272162 -1.340485 14 1 0 -1.269721 2.437904 0.034880 15 6 0 1.355978 -1.140537 -0.231905 16 6 0 0.173813 -0.731421 -1.043763 17 6 0 0.175084 0.732659 -1.042964 18 6 0 1.358260 1.139147 -0.231409 19 8 0 2.009824 -0.001467 0.276508 20 8 0 1.820095 -2.219054 0.104951 21 8 0 1.824753 2.216578 0.105651 22 1 0 -0.076664 -1.317096 -1.937433 23 1 0 -0.075585 1.319865 -1.935534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435017 0.000000 3 C 2.508285 1.496987 0.000000 4 C 2.893031 2.514060 1.522577 0.000000 5 C 2.390295 2.679568 2.514179 1.496973 0.000000 6 C 1.363749 2.390277 2.892676 2.508562 1.434972 7 H 3.453806 3.270849 2.173471 1.123842 2.145553 8 H 3.848991 3.274849 2.178332 1.124799 2.145874 9 H 2.969251 2.145523 1.123842 2.173485 3.269574 10 H 3.420667 2.145922 1.124787 2.178346 3.276272 11 H 2.190138 1.104075 2.207044 3.505937 3.778816 12 H 1.098684 2.199279 3.462255 3.980958 3.409749 13 H 2.159327 3.409759 3.980542 3.462572 2.199199 14 H 3.382853 3.778803 3.506101 2.207030 1.104069 15 C 3.792339 2.753807 2.944276 3.482560 3.699364 16 C 2.584913 2.018270 2.767377 3.143688 2.827957 17 C 2.945566 2.828046 3.145373 2.767567 2.018806 18 C 4.182089 3.700941 3.486187 2.944652 2.753485 19 O 4.543599 3.638677 3.348262 3.345968 3.637145 20 O 4.542464 3.309124 3.473180 4.336172 4.777674 21 O 5.165535 4.779838 4.341109 3.475264 3.309317 22 H 2.709459 2.418186 3.559646 4.084617 3.594356 23 H 3.305629 3.593222 4.085516 3.560129 2.418924 6 7 8 9 10 6 C 0.000000 7 H 2.970850 0.000000 8 H 3.420470 1.801249 0.000000 9 H 3.451597 2.273111 2.905802 0.000000 10 H 3.849650 2.904546 2.285600 1.801315 0.000000 11 H 3.382849 4.213354 4.169906 2.582497 2.500702 12 H 2.159340 4.464629 4.945637 3.762368 4.321009 13 H 1.098690 3.763999 4.321048 4.462047 4.946333 14 H 2.190119 2.581820 2.501231 4.212048 4.171560 15 C 4.181821 4.571091 3.331480 3.966394 2.431925 16 C 2.946057 4.222495 3.383962 3.808551 2.849939 17 C 2.584678 3.808722 2.848700 4.223502 3.388015 18 C 3.791813 3.965702 2.430788 4.574727 3.338430 19 O 4.543000 4.393091 2.766965 4.396321 2.772504 20 O 5.165112 5.343531 4.175768 4.300730 2.707074 21 O 4.541914 4.301201 2.709305 5.348701 4.184221 22 H 3.307712 5.104753 4.447128 4.478902 3.710223 23 H 2.708260 4.479470 3.710164 5.104497 4.450638 11 12 13 14 15 11 H 0.000000 12 H 2.511578 0.000000 13 H 4.319542 2.533904 0.000000 14 H 4.874078 4.319504 2.511501 0.000000 15 C 2.944835 4.517980 5.116951 4.446426 0.000000 16 C 2.480871 3.252609 3.780358 3.645803 1.491310 17 C 3.645818 3.779478 3.252141 2.481345 2.358217 18 C 4.448373 5.116912 4.516729 2.943462 2.279685 19 O 4.096964 5.433893 5.432998 4.094427 1.408360 20 O 3.104460 5.143490 6.138944 5.589197 1.221505 21 O 5.591737 6.138800 5.141700 3.103186 3.406452 22 H 2.559388 3.004034 3.963967 4.406067 2.234381 23 H 4.404661 3.961052 3.002522 2.560958 3.317423 16 17 18 19 20 16 C 0.000000 17 C 1.464080 0.000000 18 C 2.358359 1.491227 0.000000 19 O 2.376318 2.376177 1.408373 0.000000 20 O 2.498568 3.568806 3.406456 2.232290 0.000000 21 O 3.568957 2.498547 1.221509 2.232301 4.435635 22 H 1.097451 2.250544 3.317025 3.314490 2.929599 23 H 2.250605 1.097418 2.234415 3.314812 4.503457 21 22 23 21 O 0.000000 22 H 4.502936 0.000000 23 H 2.929473 2.636962 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298145 0.8898784 0.6793142 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4627758563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000044 0.000000 0.000040 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.645256350219E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004164201 0.004645686 -0.003851810 2 6 0.033818341 0.008947950 -0.019412599 3 6 -0.000165893 -0.000101852 -0.000656275 4 6 -0.000189030 0.000113976 -0.000644714 5 6 0.033771150 -0.008960100 -0.019458575 6 6 -0.004190078 -0.004624432 -0.003865398 7 1 -0.000636947 0.000294308 -0.000997928 8 1 -0.000227561 -0.000149384 0.000754302 9 1 -0.000629893 -0.000291545 -0.000997861 10 1 -0.000224179 0.000150645 0.000748692 11 1 0.000198986 0.000400729 -0.000317259 12 1 -0.001652663 -0.000499682 0.002058579 13 1 -0.001652514 0.000496317 0.002060013 14 1 0.000199678 -0.000399664 -0.000320481 15 6 -0.001784282 -0.000199540 0.000491583 16 6 -0.027769700 -0.012280083 0.025256254 17 6 -0.027723669 0.012278198 0.025305990 18 6 -0.001773000 0.000189617 0.000491314 19 8 -0.001382031 -0.000006173 -0.004477020 20 8 0.001099318 0.000909778 -0.000543880 21 8 0.001086672 -0.000917896 -0.000543976 22 1 0.002000230 0.001648594 -0.000538951 23 1 0.001991264 -0.001645444 -0.000540001 ------------------------------------------------------------------- Cartesian Forces: Max 0.033818341 RMS 0.009702020 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 = 0.000022179 at pt 47 Maximum DWI gradient std dev = 0.021445353 at pt 38 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.06129 # 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 -2.384850 -0.676252 -0.668552 2 6 0 -1.353268 -1.334479 0.096251 3 6 0 -1.033730 -0.762997 1.445579 4 6 0 -1.030559 0.759638 1.447575 5 6 0 -1.349993 1.336223 0.100414 6 6 0 -2.383241 0.682931 -0.666278 7 1 0 -1.772882 1.137263 2.201248 8 1 0 -0.022851 1.137786 1.774371 9 1 0 -1.779028 -1.139519 2.196863 10 1 0 -0.028193 -1.146230 1.773091 11 1 0 -1.274168 -2.434149 0.025219 12 1 0 -3.031413 -1.265155 -1.332926 13 1 0 -3.028448 1.275562 -1.328664 14 1 0 -1.268095 2.435893 0.032763 15 6 0 1.354990 -1.140607 -0.231526 16 6 0 0.160261 -0.737144 -1.031138 17 6 0 0.161554 0.738381 -1.030316 18 6 0 1.357278 1.139212 -0.231031 19 8 0 2.009349 -0.001469 0.274784 20 8 0 1.820526 -2.218716 0.104717 21 8 0 1.825180 2.216237 0.105417 22 1 0 -0.066354 -1.308746 -1.941755 23 1 0 -0.065323 1.311530 -1.939853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443035 0.000000 3 C 2.510499 1.499795 0.000000 4 C 2.893766 2.513075 1.522640 0.000000 5 C 2.390040 2.670707 2.513208 1.499777 0.000000 6 C 1.359186 2.390029 2.893412 2.510779 1.442985 7 H 3.449506 3.273621 2.174481 1.123239 2.152190 8 H 3.851966 3.270808 2.177833 1.124840 2.145417 9 H 2.965171 2.152174 1.123239 2.174497 3.272379 10 H 3.425834 2.145473 1.124827 2.177850 3.272243 11 H 2.192062 1.104797 2.206351 3.504671 3.771883 12 H 1.098291 2.205340 3.458756 3.979246 3.413035 13 H 2.158597 3.413052 3.978825 3.459081 2.205256 14 H 3.380005 3.771868 3.504836 2.206343 1.104789 15 C 3.793814 2.734901 2.943001 3.481545 3.682636 16 C 2.571530 1.979541 2.749620 3.130883 2.803591 17 C 2.935342 2.803673 3.132554 2.749824 1.980086 18 C 4.182207 3.684198 3.485160 2.943393 2.734591 19 O 4.544689 3.621599 3.348285 3.346007 3.620084 20 O 4.545584 3.294680 3.473300 4.336191 4.763382 21 O 5.166225 4.765522 4.341110 3.475387 3.294871 22 H 2.719654 2.410451 3.564785 4.086009 3.579671 23 H 3.308729 3.578531 4.086885 3.565240 2.411157 6 7 8 9 10 6 C 0.000000 7 H 2.966759 0.000000 8 H 3.425653 1.801342 0.000000 9 H 3.447314 2.276795 2.906678 0.000000 10 H 3.852610 2.905443 2.284023 1.801403 0.000000 11 H 3.380000 4.211746 4.169418 2.578175 2.503247 12 H 2.158608 4.454874 4.947814 3.747487 4.322131 13 H 1.098298 3.749113 4.322200 4.452304 4.948484 14 H 2.192050 2.577514 2.503779 4.210458 4.171056 15 C 4.181946 4.570631 3.333638 3.964738 2.435512 16 C 2.935837 4.206989 3.379315 3.787180 2.840170 17 C 2.571300 3.787368 2.838978 4.207975 3.383320 18 C 3.793299 3.964075 2.434419 4.574243 3.340551 19 O 4.544100 4.394684 2.770650 4.397880 2.776144 20 O 5.165816 5.345149 4.177546 4.300992 2.711358 21 O 4.545036 4.301482 2.713611 5.350287 4.185967 22 H 3.310829 5.104867 4.449382 4.482192 3.718595 23 H 2.718432 4.482727 3.718528 5.104591 4.452855 11 12 13 14 15 11 H 0.000000 12 H 2.509784 0.000000 13 H 4.321163 2.540723 0.000000 14 H 4.870052 4.321130 2.509720 0.000000 15 C 2.941367 4.524282 5.124072 4.443172 0.000000 16 C 2.460346 3.249101 3.782508 3.638715 1.493165 17 C 3.638735 3.781636 3.248644 2.460809 2.364942 18 C 4.445118 5.124038 4.523050 2.939992 2.279820 19 O 4.094105 5.439753 5.438865 4.091570 1.407895 20 O 3.103202 5.149506 6.146309 5.586604 1.221517 21 O 5.589139 6.146172 5.147733 3.101915 3.406319 22 H 2.567943 3.027234 3.978508 4.400594 2.230106 23 H 4.399196 3.975595 3.025715 2.569449 3.308874 16 17 18 19 20 16 C 0.000000 17 C 1.475525 0.000000 18 C 2.365107 1.493077 0.000000 19 O 2.380289 2.380128 1.407905 0.000000 20 O 2.498341 3.575599 3.406319 2.231762 0.000000 21 O 3.575776 2.498319 1.221521 2.231776 4.434956 22 H 1.098775 2.252419 3.308445 3.306140 2.928551 23 H 2.252491 1.098741 2.230149 3.306486 4.494367 21 22 23 21 O 0.000000 22 H 4.493810 0.000000 23 H 2.928417 2.620277 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2327560 0.8923828 0.6803179 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7507806073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000074 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.713081609796E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003931976 0.004134911 -0.003754902 2 6 0.037936949 0.010626319 -0.022804752 3 6 0.000087874 -0.000077602 -0.001433759 4 6 0.000064177 0.000092505 -0.001419692 5 6 0.037877564 -0.010635622 -0.022855581 6 6 -0.003958877 -0.004115582 -0.003767546 7 1 -0.000786382 0.000354845 -0.001293442 8 1 -0.000287412 -0.000147648 0.000892767 9 1 -0.000779629 -0.000350711 -0.001294545 10 1 -0.000284597 0.000148547 0.000887220 11 1 0.000354744 0.000499754 -0.000424105 12 1 -0.001852293 -0.000589151 0.002400711 13 1 -0.001851986 0.000584751 0.002401927 14 1 0.000354555 -0.000498529 -0.000427379 15 6 -0.002519865 -0.000202144 0.001203039 16 6 -0.031529052 -0.012633848 0.029211852 17 6 -0.031479984 0.012632332 0.029264026 18 6 -0.002506408 0.000191352 0.001201472 19 8 -0.001422254 -0.000007022 -0.005572947 20 8 0.001384220 0.001118783 -0.000837626 21 8 0.001370564 -0.001129197 -0.000838431 22 1 0.001884671 0.001804071 -0.000368750 23 1 0.001875398 -0.001801115 -0.000369558 ------------------------------------------------------------------- Cartesian Forces: Max 0.037936949 RMS 0.011001307 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 = 0.000017608 at pt 35 Maximum DWI gradient std dev = 0.015843385 at pt 38 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.32660 # 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 -2.386426 -0.674502 -0.670075 2 6 0 -1.336889 -1.329830 0.086319 3 6 0 -1.033629 -0.763012 1.444789 4 6 0 -1.030468 0.759660 1.446791 5 6 0 -1.333642 1.331570 0.090461 6 6 0 -2.384829 0.681190 -0.667806 7 1 0 -1.777263 1.139204 2.194184 8 1 0 -0.024320 1.137118 1.779116 9 1 0 -1.783375 -1.141437 2.189790 10 1 0 -0.029649 -1.145558 1.777808 11 1 0 -1.271900 -2.431733 0.022779 12 1 0 -3.041427 -1.268606 -1.320736 13 1 0 -3.038459 1.278991 -1.316467 14 1 0 -1.265829 2.433483 0.030308 15 6 0 1.353785 -1.140681 -0.230863 16 6 0 0.146661 -0.742339 -1.018302 17 6 0 0.147975 0.743576 -1.017458 18 6 0 1.356079 1.139281 -0.230368 19 8 0 2.008917 -0.001472 0.272897 20 8 0 1.820996 -2.218342 0.104407 21 8 0 1.825646 2.215859 0.105106 22 1 0 -0.057823 -1.300309 -1.944206 23 1 0 -0.056837 1.303107 -1.942303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450212 0.000000 3 C 2.512080 1.502894 0.000000 4 C 2.894230 2.512120 1.522676 0.000000 5 C 2.389790 2.661405 2.512267 1.502873 0.000000 6 C 1.355695 2.389787 2.893876 2.512364 1.450158 7 H 3.444502 3.276149 2.175549 1.122655 2.158578 8 H 3.854874 3.267145 2.177378 1.124833 2.145622 9 H 2.959819 2.158572 1.122654 2.175565 3.274936 10 H 3.430514 2.145686 1.124819 2.177399 3.268594 11 H 2.193188 1.105646 2.205338 3.503011 3.764419 12 H 1.097882 2.211109 3.454708 3.977063 3.415981 13 H 2.158496 3.416005 3.976639 3.455044 2.211021 14 H 3.377255 3.764401 3.503178 2.205336 1.105635 15 C 3.794655 2.715899 2.941120 3.480011 3.665725 16 C 2.557811 1.940684 2.731360 3.117422 2.778804 17 C 2.924861 2.778877 3.119080 2.731577 1.941239 18 C 4.182045 3.667271 3.483615 2.941527 2.715604 19 O 4.545460 3.604687 3.348188 3.345924 3.603191 20 O 4.548150 3.280552 3.473254 4.336051 4.749085 21 O 5.166880 4.751199 4.340953 3.475344 3.280744 22 H 2.727167 2.399983 3.567376 4.085140 3.562916 23 H 3.310059 3.561769 4.085996 3.567808 2.400660 6 7 8 9 10 6 C 0.000000 7 H 2.961402 0.000000 8 H 3.430350 1.801415 0.000000 9 H 3.442321 2.280653 2.907704 0.000000 10 H 3.855504 2.906487 2.282683 1.801472 0.000000 11 H 3.377249 4.209749 4.168678 2.573404 2.505506 12 H 2.158505 4.444134 4.949700 3.731309 4.322838 13 H 1.097888 3.732938 4.322939 4.441570 4.950345 14 H 2.193184 2.572758 2.506041 4.208476 4.170304 15 C 4.181790 4.569704 3.335799 3.962491 2.438990 16 C 2.925359 4.190675 3.374484 3.765126 2.830531 17 C 2.557586 3.765330 2.829380 4.191638 3.378446 18 C 3.794152 3.961854 2.437936 4.573293 3.342680 19 O 4.544882 4.396322 2.774732 4.399486 2.780188 20 O 5.166485 5.346752 4.179588 4.301167 2.715884 21 O 4.547604 4.301672 2.718155 5.351857 4.187981 22 H 3.312173 5.102350 4.450315 4.482488 3.725337 23 H 2.725926 4.482997 3.725261 5.102051 4.453755 11 12 13 14 15 11 H 0.000000 12 H 2.507813 0.000000 13 H 4.322474 2.547602 0.000000 14 H 4.865226 4.322445 2.507762 0.000000 15 C 2.936898 4.530130 5.130804 4.439058 0.000000 16 C 2.439307 3.245355 3.784134 3.630504 1.495287 17 C 3.630527 3.783271 3.244910 2.439763 2.371315 18 C 4.441002 5.130778 4.528917 2.935526 2.279964 19 O 4.090537 5.445298 5.444416 4.088009 1.407398 20 O 3.101324 5.155210 6.153416 5.583320 1.221493 21 O 5.585847 6.153285 5.153456 3.100028 3.406155 22 H 2.573546 3.048215 3.991370 4.393084 2.225682 23 H 4.391692 3.988463 3.046691 2.574997 3.300149 16 17 18 19 20 16 C 0.000000 17 C 1.485916 0.000000 18 C 2.371503 1.495195 0.000000 19 O 2.384130 2.383950 1.407406 0.000000 20 O 2.498491 3.581974 3.406150 2.231192 0.000000 21 O 3.582175 2.498469 1.221498 2.231210 4.434204 22 H 1.100201 2.253593 3.299691 3.297565 2.927381 23 H 2.253673 1.100164 2.225734 3.297935 4.485073 21 22 23 21 O 0.000000 22 H 4.484481 0.000000 23 H 2.927241 2.603417 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2359547 0.8950275 0.6813625 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0702633361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000101 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.788319961649E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003481134 0.003522054 -0.003472270 2 6 0.040961423 0.012053070 -0.025619659 3 6 0.000392185 -0.000048060 -0.002334258 4 6 0.000367854 0.000066130 -0.002318148 5 6 0.040893016 -0.012059445 -0.025675268 6 6 -0.003508877 -0.003505760 -0.003483336 7 1 -0.000921706 0.000402346 -0.001584354 8 1 -0.000347913 -0.000131119 0.001005269 9 1 -0.000915062 -0.000396879 -0.001586420 10 1 -0.000345624 0.000131840 0.000999639 11 1 0.000526250 0.000596699 -0.000537128 12 1 -0.001974536 -0.000658538 0.002684234 13 1 -0.001974255 0.000653115 0.002685414 14 1 0.000525162 -0.000595375 -0.000540508 15 6 -0.003320385 -0.000197425 0.002011368 16 6 -0.034393871 -0.012556716 0.032456471 17 6 -0.034344423 0.012555653 0.032511553 18 6 -0.003305256 0.000185899 0.002009081 19 8 -0.001396405 -0.000007917 -0.006611575 20 8 0.001633811 0.001321885 -0.001169218 21 8 0.001619180 -0.001334510 -0.001170874 22 1 0.001659866 0.001907240 -0.000129489 23 1 0.001650704 -0.001904186 -0.000130523 ------------------------------------------------------------------- Cartesian Forces: Max 0.040961423 RMS 0.012016510 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 = 0.000012539 at pt 35 Maximum DWI gradient std dev = 0.011422360 at pt 38 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 1.59193 # 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 -2.387677 -0.673153 -0.671348 2 6 0 -1.320705 -1.325006 0.076105 3 6 0 -1.033413 -0.763015 1.443701 4 6 0 -1.030261 0.759670 1.445709 5 6 0 -1.317485 1.326744 0.080224 6 6 0 -2.386091 0.679846 -0.669083 7 1 0 -1.781906 1.141194 2.186358 8 1 0 -0.025949 1.136599 1.783974 9 1 0 -1.787986 -1.143398 2.181952 10 1 0 -0.031270 -1.145036 1.782639 11 1 0 -1.269030 -2.428986 0.020011 12 1 0 -3.051080 -1.272059 -1.308248 13 1 0 -3.048110 1.282420 -1.303972 14 1 0 -1.262966 2.430742 0.027524 15 6 0 1.352357 -1.140753 -0.229930 16 6 0 0.133068 -0.747085 -1.005283 17 6 0 0.134400 0.748322 -1.004418 18 6 0 1.354657 1.139349 -0.229436 19 8 0 2.008529 -0.001474 0.270858 20 8 0 1.821498 -2.217935 0.104020 21 8 0 1.826143 2.215449 0.104719 22 1 0 -0.051002 -1.291902 -1.944991 23 1 0 -0.050057 1.294714 -1.943089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456718 0.000000 3 C 2.513073 1.506217 0.000000 4 C 2.894390 2.511185 1.522690 0.000000 5 C 2.389511 2.651755 2.511346 1.506193 0.000000 6 C 1.353002 2.389516 2.894035 2.513363 1.456660 7 H 3.438793 3.278417 2.176647 1.122092 2.164697 8 H 3.857663 3.263849 2.176994 1.124785 2.146388 9 H 2.953317 2.164700 1.122091 2.176665 3.277229 10 H 3.434732 2.146460 1.124771 2.177019 3.265312 11 H 2.193695 1.106611 2.204057 3.501022 3.756525 12 H 1.097467 2.216627 3.450120 3.974407 3.418624 13 H 2.158854 3.418656 3.973979 3.450468 2.216535 14 H 3.374546 3.756506 3.501190 2.204060 1.106598 15 C 3.794912 2.696826 2.938643 3.477966 3.648670 16 C 2.543842 1.901801 2.712646 3.103387 2.753760 17 C 2.914173 2.753824 3.105030 2.712874 1.902365 18 C 4.181569 3.650200 3.481559 2.939065 2.696544 19 O 4.545936 3.587961 3.347972 3.345723 3.586485 20 O 4.550242 3.266732 3.473046 4.335758 4.734821 21 O 5.167454 4.736907 4.340642 3.475139 3.266923 22 H 2.732227 2.387063 3.567644 4.082247 3.544402 23 H 3.309727 3.543251 4.083085 3.568056 2.387718 6 7 8 9 10 6 C 0.000000 7 H 2.954899 0.000000 8 H 3.434586 1.801477 0.000000 9 H 3.436619 2.284605 2.908874 0.000000 10 H 3.858279 2.907674 2.281642 1.801529 0.000000 11 H 3.374539 4.207409 4.167759 2.568276 2.507476 12 H 2.158860 4.432479 4.951251 3.713954 4.323074 13 H 1.097473 3.715591 4.323208 4.429917 4.951872 14 H 2.193697 2.567644 2.508014 4.206148 4.169376 15 C 4.181319 4.568297 3.337944 3.959664 2.442309 16 C 2.914674 4.173643 3.369496 3.742456 2.820972 17 C 2.543622 3.742676 2.819858 4.174581 3.373416 18 C 3.794421 3.959052 2.441291 4.571863 3.344795 19 O 4.545368 4.397980 2.779178 4.401113 2.784600 20 O 5.167072 5.348308 4.181890 4.301256 2.720592 21 O 4.549699 4.301774 2.722876 5.353380 4.190257 22 H 3.311853 5.097453 4.450103 4.480047 3.730574 23 H 2.730972 4.480536 3.730493 5.097132 4.453514 11 12 13 14 15 11 H 0.000000 12 H 2.505684 0.000000 13 H 4.323492 2.554485 0.000000 14 H 4.859737 4.323468 2.505646 0.000000 15 C 2.931499 4.535446 5.137066 4.434159 0.000000 16 C 2.417829 3.241324 3.785234 3.621351 1.497603 17 C 3.621375 3.784381 3.240890 2.418279 2.377363 18 C 4.436099 5.137046 4.534254 2.930132 2.280103 19 O 4.086335 5.450468 5.449594 4.083817 1.406878 20 O 3.098865 5.160542 6.160195 5.579423 1.221449 21 O 5.581939 6.160072 5.158807 3.097564 3.405958 22 H 2.576389 3.066969 4.002586 4.383805 2.221193 23 H 4.382419 3.999686 3.065443 2.577794 3.291380 16 17 18 19 20 16 C 0.000000 17 C 1.495408 0.000000 18 C 2.377573 1.497507 0.000000 19 O 2.387850 2.387651 1.406882 0.000000 20 O 2.498950 3.587982 3.405949 2.230586 0.000000 21 O 3.588205 2.498927 1.221454 2.230609 4.433387 22 H 1.101707 2.254233 3.290895 3.288899 2.926131 23 H 2.254320 1.101668 2.221254 3.289292 4.475721 21 22 23 21 O 0.000000 22 H 4.475097 0.000000 23 H 2.925987 2.586617 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2393888 0.8978017 0.6824442 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4188788317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000125 0.000000 0.000116 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.869400288643E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002928594 0.002929553 -0.003099306 2 6 0.043186591 0.013235299 -0.027919898 3 6 0.000712062 -0.000016898 -0.003289289 4 6 0.000687090 0.000038344 -0.003271596 5 6 0.043112928 -0.013239476 -0.027981118 6 6 -0.002957080 -0.002916870 -0.003108582 7 1 -0.001041231 0.000437767 -0.001861857 8 1 -0.000407461 -0.000104155 0.001093691 9 1 -0.001034570 -0.000431031 -0.001864677 10 1 -0.000405634 0.000104835 0.001087870 11 1 0.000697326 0.000686323 -0.000649710 12 1 -0.002037832 -0.000711730 0.002922686 13 1 -0.002037736 0.000705347 0.002923910 14 1 0.000695388 -0.000684984 -0.000653228 15 6 -0.004143398 -0.000185839 0.002851027 16 6 -0.036557663 -0.012272710 0.035137023 17 6 -0.036510662 0.012273022 0.035195689 18 6 -0.004127121 0.000173738 0.002848549 19 8 -0.001338324 -0.000008827 -0.007585054 20 8 0.001845030 0.001512543 -0.001519735 21 8 0.001829520 -0.001527272 -0.001522331 22 1 0.001385073 0.001973185 0.000133389 23 1 0.001376299 -0.001970166 0.000132546 ------------------------------------------------------------------- Cartesian Forces: Max 0.043186591 RMS 0.012817457 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 = 0.000009427 at pt 35 Maximum DWI gradient std dev = 0.008249346 at pt 29 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 1.85726 # 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 -2.388643 -0.672104 -0.672401 2 6 0 -1.304714 -1.320051 0.065680 3 6 0 -1.033094 -0.763007 1.442323 4 6 0 -1.029951 0.759671 1.444338 5 6 0 -1.301521 1.321788 0.069776 6 6 0 -2.387067 0.678801 -0.670140 7 1 0 -1.786776 1.143205 2.177821 8 1 0 -0.027737 1.136241 1.788898 9 1 0 -1.792827 -1.145376 2.173400 10 1 0 -0.033052 -1.144676 1.787537 11 1 0 -1.265615 -2.425969 0.016928 12 1 0 -3.060343 -1.275509 -1.295492 13 1 0 -3.057372 1.285841 -1.291209 14 1 0 -1.259560 2.427730 0.024426 15 6 0 1.350711 -1.140819 -0.228744 16 6 0 0.119522 -0.751457 -0.992102 17 6 0 0.120871 0.752694 -0.991215 18 6 0 1.353017 1.139410 -0.228250 19 8 0 2.008179 -0.001477 0.268675 20 8 0 1.822023 -2.217500 0.103559 21 8 0 1.826664 2.215010 0.104257 22 1 0 -0.045722 -1.283578 -1.944359 23 1 0 -0.044814 1.286403 -1.942459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462703 0.000000 3 C 2.513531 1.509710 0.000000 4 C 2.894237 2.510266 1.522682 0.000000 5 C 2.389198 2.641844 2.510440 1.509685 0.000000 6 C 1.350908 2.389211 2.893882 2.513826 1.462641 7 H 3.432398 3.280420 2.177760 1.121552 2.170534 8 H 3.860308 3.260908 2.176695 1.124704 2.147634 9 H 2.945772 2.170542 1.121550 2.177777 3.279255 10 H 3.438522 2.147714 1.124690 2.176725 3.262386 11 H 2.193720 1.107682 2.202558 3.498762 3.748301 12 H 1.097050 2.221937 3.445000 3.971286 3.421017 13 H 2.159553 3.421057 3.970854 3.445360 2.221843 14 H 3.371849 3.748280 3.498932 2.202566 1.107667 15 C 3.794640 2.677703 2.935598 3.475431 3.631512 16 C 2.529703 1.862968 2.693526 3.088857 2.728606 17 C 2.903334 2.728661 3.090484 2.693764 1.863536 18 C 4.180774 3.633026 3.479014 2.936034 2.677434 19 O 4.546142 3.571429 3.347644 3.345410 3.569972 20 O 4.551931 3.253204 3.472684 4.335320 4.720617 21 O 5.167923 4.722676 4.340187 3.474778 3.253394 22 H 2.735151 2.372055 3.565882 4.077602 3.524443 23 H 3.307919 3.523290 4.078423 3.566278 2.372689 6 7 8 9 10 6 C 0.000000 7 H 2.947355 0.000000 8 H 3.438394 1.801535 0.000000 9 H 3.430228 2.288593 2.910182 0.000000 10 H 3.860911 2.908998 2.280924 1.801583 0.000000 11 H 3.371841 4.204767 4.166721 2.562858 2.509180 12 H 2.159558 4.419960 4.952443 3.695503 4.322809 13 H 1.097057 3.697151 4.322976 4.417398 4.953040 14 H 2.193729 2.562240 2.509720 4.203517 4.168330 15 C 4.180530 4.566415 3.340060 3.956280 2.445445 16 C 2.903840 4.155975 3.364380 3.719228 2.811458 17 C 2.529487 3.719463 2.810378 4.156886 3.368259 18 C 3.794161 3.955692 2.444460 4.569958 3.346884 19 O 4.545584 4.399638 2.783961 4.402741 2.789349 20 O 5.167554 5.349798 4.184443 4.301260 2.725443 21 O 4.551391 4.301788 2.727739 5.354835 4.192787 22 H 3.310054 5.090472 4.448939 4.475200 3.734502 23 H 2.733885 4.475672 3.734416 5.090127 4.452320 11 12 13 14 15 11 H 0.000000 12 H 2.503408 0.000000 13 H 4.324251 2.561355 0.000000 14 H 4.853709 4.324231 2.503384 0.000000 15 C 2.925257 4.540208 5.142831 4.428561 0.000000 16 C 2.395984 3.237007 3.785856 3.611430 1.500049 17 C 3.611453 3.785011 3.236584 2.396427 2.383120 18 C 4.430494 5.142819 4.539037 2.923898 2.280230 19 O 4.081577 5.455244 5.454377 4.079071 1.406339 20 O 3.095881 5.165481 6.166626 5.574997 1.221394 21 O 5.577499 6.166510 5.163767 3.094577 3.405731 22 H 2.576789 3.083671 4.012300 4.373022 2.216696 23 H 4.371643 4.009410 3.082148 2.578153 3.282639 16 17 18 19 20 16 C 0.000000 17 C 1.504152 0.000000 18 C 2.383350 1.499950 0.000000 19 O 2.391454 2.391239 1.406341 0.000000 20 O 2.499654 3.593675 3.405718 2.229950 0.000000 21 O 3.593920 2.499631 1.221399 2.229976 4.432512 22 H 1.103291 2.254471 3.282129 3.280215 2.924834 23 H 2.254564 1.103251 2.216766 3.280629 4.466387 21 22 23 21 O 0.000000 22 H 4.465733 0.000000 23 H 2.924686 2.569982 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2430326 0.9006918 0.6835574 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7938166405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000145 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.955035190434E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002341840 0.002413764 -0.002687293 2 6 0.044699015 0.014147401 -0.029692984 3 6 0.001023022 0.000013981 -0.004247318 4 6 0.000997467 0.000010922 -0.004228582 5 6 0.044624767 -0.014150771 -0.029761174 6 6 -0.002370999 -0.002404925 -0.002694846 7 1 -0.001144086 0.000462068 -0.002119581 8 1 -0.000465101 -0.000070203 0.001159714 9 1 -0.001137318 -0.000454142 -0.002122925 10 1 -0.000463661 0.000070952 0.001153621 11 1 0.000857160 0.000762612 -0.000756335 12 1 -0.002055715 -0.000752274 0.003124053 13 1 -0.002055860 0.000744964 0.003125403 14 1 0.000854469 -0.000761340 -0.000760008 15 6 -0.004952408 -0.000169291 0.003681228 16 6 -0.038057703 -0.011880352 0.037264883 17 6 -0.038016498 0.011883136 0.037329097 18 6 -0.004935505 0.000156775 0.003679061 19 8 -0.001269582 -0.000009698 -0.008488231 20 8 0.002018311 0.001685917 -0.001875110 21 8 0.002002077 -0.001702615 -0.001878692 22 1 0.001099150 0.002015718 0.000398390 23 1 0.001090836 -0.002012597 0.000397631 ------------------------------------------------------------------- Cartesian Forces: Max 0.044699015 RMS 0.013416330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008441 at pt 47 Maximum DWI gradient std dev = 0.006115769 at pt 29 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 2.12260 # 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 -2.389360 -0.671277 -0.673262 2 6 0 -1.288911 -1.315006 0.055103 3 6 0 -1.032682 -0.762989 1.440668 4 6 0 -1.029549 0.759662 1.442690 5 6 0 -1.285743 1.316741 0.059174 6 6 0 -2.387795 0.677977 -0.671003 7 1 0 -1.791859 1.145220 2.168601 8 1 0 -0.029688 1.136049 1.793868 9 1 0 -1.797881 -1.147355 2.164165 10 1 0 -0.034997 -1.144481 1.792481 11 1 0 -1.261713 -2.422739 0.013547 12 1 0 -3.069233 -1.278963 -1.282444 13 1 0 -3.066264 1.289265 -1.278154 14 1 0 -1.255670 2.424506 0.021028 15 6 0 1.348852 -1.140878 -0.227317 16 6 0 0.106061 -0.755520 -0.978775 17 6 0 0.107424 0.756758 -0.977864 18 6 0 1.351164 1.139465 -0.226825 19 8 0 2.007860 -0.001479 0.266347 20 8 0 1.822570 -2.217039 0.103022 21 8 0 1.827207 2.214543 0.103719 22 1 0 -0.041779 -1.275336 -1.942529 23 1 0 -0.040905 1.278175 -1.940631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468295 0.000000 3 C 2.513501 1.513330 0.000000 4 C 2.893774 2.509365 1.522656 0.000000 5 C 2.388860 2.631752 2.509551 1.513304 0.000000 6 C 1.349257 2.388882 2.893418 2.513803 1.468229 7 H 3.425325 3.282154 2.178875 1.121034 2.176063 8 H 3.862799 3.258315 2.176487 1.124596 2.149299 9 H 2.937259 2.176074 1.121032 2.178893 3.281012 10 H 3.441923 2.149386 1.124581 2.176522 3.259805 11 H 2.193379 1.108846 2.200887 3.496288 3.739836 12 H 1.096637 2.227078 3.439347 3.967702 3.423223 13 H 2.160514 3.423271 3.967265 3.439720 2.226983 14 H 3.369149 3.739815 3.496460 2.200899 1.108829 15 C 3.793892 2.658548 2.932010 3.472430 3.614286 16 C 2.515465 1.824247 2.674042 3.073903 2.703465 17 C 2.892403 2.703512 3.075512 2.674285 1.824814 18 C 4.179667 3.615786 3.476002 2.932460 2.658290 19 O 4.546101 3.555092 3.347212 3.344992 3.553653 20 O 4.553279 3.239950 3.472179 4.334748 4.706500 21 O 5.168278 4.708532 4.339597 3.474273 3.240138 22 H 2.736249 2.355302 3.562361 4.071439 3.503302 23 H 3.304819 3.502151 4.072242 3.562742 2.355914 6 7 8 9 10 6 C 0.000000 7 H 2.938844 0.000000 8 H 3.441815 1.801598 0.000000 9 H 3.423159 2.292587 2.911625 0.000000 10 H 3.863387 2.910456 2.280537 1.801642 0.000000 11 H 3.369141 4.201862 4.165622 2.557194 2.510654 12 H 2.160516 4.406592 4.953263 3.675972 4.322017 13 H 1.096643 3.677631 4.322220 4.404029 4.953836 14 H 2.193394 2.556587 2.511198 4.200621 4.167224 15 C 4.179428 4.564070 3.342149 3.952361 2.448395 16 C 2.892914 4.137739 3.359168 3.695484 2.801972 17 C 2.515250 3.695730 2.800921 4.138621 3.363005 18 C 3.793426 3.951796 2.447440 4.567588 3.348947 19 O 4.545554 4.401290 2.789067 4.404363 2.794424 20 O 5.167920 5.351214 4.187245 4.301186 2.730423 21 O 4.552743 4.301724 2.732729 5.356217 4.195564 22 H 3.306962 5.081659 4.446975 4.468245 3.737307 23 H 2.734974 4.468702 3.737219 5.081290 4.450328 11 12 13 14 15 11 H 0.000000 12 H 2.500989 0.000000 13 H 4.324797 2.568233 0.000000 14 H 4.847255 4.324781 2.500979 0.000000 15 C 2.918259 4.544429 5.148116 4.422350 0.000000 16 C 2.373843 3.232446 3.786082 3.600900 1.502570 17 C 3.600922 3.785245 3.232032 2.374278 2.388616 18 C 4.424275 5.148110 4.543281 2.916907 2.280344 19 O 4.076336 5.459633 5.458776 4.073845 1.405783 20 O 3.092430 5.170033 6.172723 5.570119 1.221333 21 O 5.572607 6.172614 5.168343 3.091125 3.405475 22 H 2.575074 3.098581 4.020706 4.360954 2.212213 23 H 4.359581 4.017828 3.097063 2.576400 3.273940 16 17 18 19 20 16 C 0.000000 17 C 1.512279 0.000000 18 C 2.388865 1.502470 0.000000 19 O 2.394941 2.394711 1.405781 0.000000 20 O 2.500545 3.599099 3.405457 2.229285 0.000000 21 O 3.599362 2.500523 1.221339 2.229314 4.431584 22 H 1.104938 2.254383 3.273407 3.271523 2.923505 23 H 2.254480 1.104896 2.212290 3.271957 4.457081 21 22 23 21 O 0.000000 22 H 4.456399 0.000000 23 H 2.923353 2.553511 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2468635 0.9036853 0.6846962 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1926040903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000162 0.000000 0.000141 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104387483292 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001758499 0.001975557 -0.002260142 2 6 0.045419161 0.014728839 -0.030852245 3 6 0.001306417 0.000043226 -0.005167413 4 6 0.001280432 -0.000014900 -0.005148283 5 6 0.045349996 -0.014733261 -0.030929086 6 6 -0.001788067 -0.001970662 -0.002266110 7 1 -0.001229515 0.000475560 -0.002351975 8 1 -0.000520413 -0.000031902 0.001204399 9 1 -0.001222571 -0.000466530 -0.002355575 10 1 -0.000519278 0.000032810 0.001197976 11 1 0.000998387 0.000820421 -0.000852750 12 1 -0.002035930 -0.000780960 0.003292901 13 1 -0.002036338 0.000772777 0.003294430 14 1 0.000995090 -0.000819332 -0.000856584 15 6 -0.005713681 -0.000151024 0.004476564 16 6 -0.038798674 -0.011382273 0.038752900 17 6 -0.038767336 0.011389172 0.038824628 18 6 -0.005696727 0.000138259 0.004475237 19 8 -0.001200488 -0.000010494 -0.009314226 20 8 0.002155786 0.001837767 -0.002224268 21 8 0.002139032 -0.001856259 -0.002228868 22 1 0.000825530 0.002039010 0.000644413 23 1 0.000817684 -0.002035803 0.000644077 ------------------------------------------------------------------- Cartesian Forces: Max 0.045419161 RMS 0.013780537 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 = 0.000009225 at pt 71 Maximum DWI gradient std dev = 0.004780296 at pt 29 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 2.38794 # 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 -2.389861 -0.670618 -0.673953 2 6 0 -1.273298 -1.309911 0.044425 3 6 0 -1.032188 -0.762963 1.438739 4 6 0 -1.029064 0.759646 1.440767 5 6 0 -1.270153 1.311645 0.048468 6 6 0 -2.388306 0.677319 -0.671696 7 1 0 -1.797170 1.147232 2.158680 8 1 0 -0.031816 1.136025 1.798889 9 1 0 -1.803163 -1.149328 2.154230 10 1 0 -0.037122 -1.144452 1.797475 11 1 0 -1.257362 -2.419345 0.009867 12 1 0 -3.077814 -1.282449 -1.269016 13 1 0 -3.074846 1.292718 -1.264718 14 1 0 -1.251333 2.421117 0.017332 15 6 0 1.346778 -1.140931 -0.225653 16 6 0 0.092726 -0.759320 -0.965307 17 6 0 0.094097 0.760562 -0.964370 18 6 0 1.349096 1.139514 -0.225160 19 8 0 2.007565 -0.001482 0.263860 20 8 0 1.823139 -2.216550 0.102408 21 8 0 1.827771 2.214049 0.103103 22 1 0 -0.038954 -1.267126 -1.939696 23 1 0 -0.038111 1.269980 -1.937798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473592 0.000000 3 C 2.513020 1.517036 0.000000 4 C 2.893003 2.508483 1.522613 0.000000 5 C 2.388516 2.621561 2.508680 1.517011 0.000000 6 C 1.347940 2.388547 2.892646 2.513328 1.473524 7 H 3.417554 3.283607 2.179990 1.120540 2.181232 8 H 3.865137 3.256076 2.176374 1.124462 2.151347 9 H 2.927797 2.181243 1.120539 2.180009 3.282487 10 H 3.444975 2.151439 1.124447 2.176414 3.257576 11 H 2.192763 1.110087 2.199087 3.493649 3.731212 12 H 1.096228 2.232075 3.433131 3.963641 3.425307 13 H 2.161689 3.425363 3.963200 3.433518 2.231980 14 H 3.366444 3.731191 3.493820 2.199103 1.110068 15 C 3.792709 2.639375 2.927890 3.468973 3.597027 16 C 2.501199 1.785702 2.654219 3.058572 2.678446 17 C 2.881435 2.678488 3.060160 2.654463 1.786256 18 C 4.178253 3.598515 3.472534 2.928354 2.639122 19 O 4.545833 3.538955 3.346684 3.344479 3.537532 20 O 4.554339 3.226961 3.471539 4.334052 4.692496 21 O 5.168514 4.694504 4.338881 3.473634 3.227142 22 H 2.735816 2.337129 3.557319 4.063945 3.481194 23 H 3.300599 3.480048 4.064732 3.557686 2.337716 6 7 8 9 10 6 C 0.000000 7 H 2.929384 0.000000 8 H 3.444887 1.801679 0.000000 9 H 3.415390 2.296573 2.913207 0.000000 10 H 3.865711 2.912054 2.280484 1.801720 0.000000 11 H 3.366436 4.198722 4.164520 2.551300 2.511947 12 H 2.161689 4.392323 4.953702 3.655280 4.320673 13 H 1.096234 3.656950 4.320911 4.389758 4.954250 14 H 2.192783 2.550704 2.512494 4.197490 4.166113 15 C 4.178019 4.561266 3.344222 3.947916 2.451171 16 C 2.881954 4.118974 3.353897 3.671241 2.792516 17 C 2.500983 3.671492 2.791492 4.119823 3.357690 18 C 3.792255 3.947372 2.450247 4.564760 3.350993 19 O 4.545297 4.402942 2.794515 4.405984 2.799840 20 O 5.168170 5.352562 4.190306 4.301046 2.735547 21 O 4.553807 4.301592 2.737862 5.357528 4.198602 22 H 3.302748 5.071207 4.444345 4.459432 3.739184 23 H 2.734534 4.459876 3.739093 5.070814 4.447668 11 12 13 14 15 11 H 0.000000 12 H 2.498423 0.000000 13 H 4.325185 2.575172 0.000000 14 H 4.840472 4.325173 2.498427 0.000000 15 C 2.910560 4.548148 5.152967 4.415587 0.000000 16 C 2.351465 3.227728 3.786030 3.589882 1.505112 17 C 3.589901 3.785198 3.227321 2.351886 2.393865 18 C 4.417504 5.152968 4.547023 2.909217 2.280446 19 O 4.070667 5.463668 5.462821 4.068191 1.405207 20 O 3.088556 5.174233 6.178531 5.564851 1.221269 21 O 5.567323 6.178428 5.172566 3.087251 3.405191 22 H 2.571560 3.112028 4.028031 4.347754 2.207742 23 H 4.346389 4.025166 3.110516 2.572850 3.265250 16 17 18 19 20 16 C 0.000000 17 C 1.519883 0.000000 18 C 2.394129 1.505011 0.000000 19 O 2.398286 2.398045 1.405202 0.000000 20 O 2.501571 3.604274 3.405169 2.228588 0.000000 21 O 3.604553 2.501549 1.221275 2.228620 4.430601 22 H 1.106635 2.253993 3.264695 3.262784 2.922153 23 H 2.254089 1.106593 2.207826 3.263236 4.447762 21 22 23 21 O 0.000000 22 H 4.447052 0.000000 23 H 2.921996 2.537108 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2508663 0.9067723 0.6858547 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6134232986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000177 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113425313583 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001203376 0.001605995 -0.001825904 2 6 0.045149703 0.014887624 -0.031248735 3 6 0.001544031 0.000069322 -0.006012488 4 6 0.001517886 -0.000037703 -0.005993740 5 6 0.045091842 -0.014895151 -0.031335544 6 6 -0.001232868 -0.001605085 -0.001830474 7 1 -0.001296115 0.000477182 -0.002551916 8 1 -0.000573176 0.000008918 0.001227445 9 1 -0.001288939 -0.000467144 -0.002555452 10 1 -0.000572243 -0.000007768 0.001220655 11 1 0.001115036 0.000851513 -0.000935059 12 1 -0.001982303 -0.000796492 0.003429207 13 1 -0.001982945 0.000787512 0.003430958 14 1 0.001111323 -0.000850752 -0.000939045 15 6 -0.006392602 -0.000134606 0.005218812 16 6 -0.038584878 -0.010724659 0.039428426 17 6 -0.038567771 0.010737315 0.039509703 18 6 -0.006376221 0.000121780 0.005218898 19 8 -0.001130395 -0.000011164 -0.010049988 20 8 0.002260622 0.001962035 -0.002556835 21 8 0.002243621 -0.001982123 -0.002562472 22 1 0.000578605 0.002042643 0.000856710 23 1 0.000571162 -0.002039191 0.000856837 ------------------------------------------------------------------- Cartesian Forces: Max 0.045149703 RMS 0.013844924 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 = 0.000011364 at pt 71 Maximum DWI gradient std dev = 0.004114148 at pt 29 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 2.65329 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390174 -0.670086 -0.674489 2 6 0 -1.257885 -1.304812 0.033686 3 6 0 -1.031619 -0.762927 1.436523 4 6 0 -1.028503 0.759622 1.438557 5 6 0 -1.254757 1.306542 0.037698 6 6 0 -2.388629 0.676786 -0.672233 7 1 0 -1.802762 1.149242 2.147982 8 1 0 -0.034157 1.136174 1.803995 9 1 0 -1.808724 -1.151294 2.143517 10 1 0 -0.039460 -1.144596 1.802552 11 1 0 -1.252574 -2.415833 0.005867 12 1 0 -3.086186 -1.286008 -1.255045 13 1 0 -3.083221 1.296241 -1.250739 14 1 0 -1.246561 2.417607 0.013316 15 6 0 1.344479 -1.140981 -0.223734 16 6 0 0.079569 -0.762884 -0.951693 17 6 0 0.080943 0.764131 -0.950727 18 6 0 1.346802 1.139559 -0.223241 19 8 0 2.007289 -0.001485 0.261184 20 8 0 1.823734 -2.216031 0.101707 21 8 0 1.828362 2.213525 0.102401 22 1 0 -0.037043 -1.258863 -1.936008 23 1 0 -0.036231 1.261733 -1.934109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478670 0.000000 3 C 2.512103 1.520786 0.000000 4 C 2.891915 2.507622 1.522554 0.000000 5 C 2.388187 2.611359 2.507829 1.520763 0.000000 6 C 1.346874 2.388228 2.891557 2.512417 1.478601 7 H 3.409010 3.284741 2.181107 1.120073 2.185945 8 H 3.867334 3.254216 2.176362 1.124305 2.153763 9 H 2.917327 2.185950 1.120072 2.181126 3.283643 10 H 3.447715 2.153860 1.124289 2.176406 3.255723 11 H 2.191951 1.111382 2.197201 3.490891 3.722512 12 H 1.095828 2.236932 3.426281 3.959060 3.427336 13 H 2.163058 3.427400 3.958614 3.426680 2.236840 14 H 3.363744 3.722492 3.491062 2.197220 1.111363 15 C 3.791115 2.620192 2.923220 3.465047 3.579769 16 C 2.486983 1.747410 2.634069 3.042885 2.653648 17 C 2.870489 2.653688 3.044448 2.634307 1.747938 18 C 4.176533 3.581251 3.468596 2.923697 2.619939 19 O 4.545348 3.523036 3.346069 3.343879 3.521623 20 O 4.555155 3.214237 3.470776 4.333236 4.678645 21 O 5.168637 4.680634 4.338045 3.472870 3.214409 22 H 2.734101 2.317814 3.550929 4.055239 3.458272 23 H 3.295393 3.457139 4.056009 3.551281 2.318369 6 7 8 9 10 6 C 0.000000 7 H 2.918916 0.000000 8 H 3.447649 1.801794 0.000000 9 H 3.406848 2.300548 2.914940 0.000000 10 H 3.867892 2.913803 2.280777 1.801831 0.000000 11 H 3.363737 4.195369 4.163479 2.545173 2.513118 12 H 2.163057 4.377010 4.953743 3.633219 4.318730 13 H 1.095834 3.634898 4.319006 4.374442 4.954265 14 H 2.191975 2.544584 2.513668 4.194143 4.165063 15 C 4.176305 4.557991 3.346305 3.942926 2.453800 16 C 2.871019 4.099681 3.348608 3.646483 2.783116 17 C 2.486760 3.646732 2.782114 4.100493 3.352355 18 C 3.790673 3.942404 2.452906 4.561458 3.353047 19 O 4.544823 4.404619 2.800364 4.407629 2.805655 20 O 5.168304 5.353856 4.193664 4.300861 2.740864 21 O 4.554628 4.301414 2.743189 5.358783 4.201934 22 H 3.297547 5.059220 4.441152 4.448926 3.740306 23 H 2.732813 4.449354 3.740213 5.058800 4.444442 11 12 13 14 15 11 H 0.000000 12 H 2.495703 0.000000 13 H 4.325485 2.582254 0.000000 14 H 4.833449 4.325474 2.495720 0.000000 15 C 2.902180 4.551421 5.157452 4.408313 0.000000 16 C 2.328898 3.222994 3.785851 3.578462 1.507607 17 C 3.578479 3.785022 3.222590 2.329298 2.398853 18 C 4.410222 5.157459 4.550319 2.900844 2.280541 19 O 4.064600 5.467398 5.466562 4.062140 1.404605 20 O 3.084279 5.178130 6.184122 5.559237 1.221200 21 O 5.561694 6.184026 5.176489 3.082974 3.404881 22 H 2.566510 3.124375 4.034519 4.333501 2.203267 23 H 4.332146 4.031667 3.122873 2.567763 3.256498 16 17 18 19 20 16 C 0.000000 17 C 1.527017 0.000000 18 C 2.399128 1.507508 0.000000 19 O 2.401438 2.401188 1.404597 0.000000 20 O 2.502678 3.609197 3.404855 2.227855 0.000000 21 O 3.609488 2.502657 1.221206 2.227891 4.429558 22 H 1.108363 2.253266 3.255922 3.253913 2.920778 23 H 2.253358 1.108322 2.203356 3.254383 4.438339 21 22 23 21 O 0.000000 22 H 4.437604 0.000000 23 H 2.920614 2.520597 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550366 0.9099468 0.6870267 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0553982293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000193 0.000000 0.000157 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122401472615 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000697275 0.001287763 -0.001383613 2 6 0.043614987 0.014506669 -0.030689198 3 6 0.001714357 0.000089626 -0.006743411 4 6 0.001688418 -0.000054954 -0.006725907 5 6 0.043574257 -0.014519115 -0.030786084 6 6 -0.000725938 -0.001290849 -0.001386966 7 1 -0.001341191 0.000464280 -0.002709314 8 1 -0.000623148 0.000050845 0.001226975 9 1 -0.001333739 -0.000453358 -0.002712407 10 1 -0.000622302 -0.000049367 0.001219809 11 1 0.001200672 0.000846399 -0.000999055 12 1 -0.001895338 -0.000794949 0.003528777 13 1 -0.001896150 0.000785280 0.003530777 14 1 0.001196788 -0.000846115 -0.001003159 15 6 -0.006947780 -0.000124631 0.005891182 16 6 -0.037154869 -0.009820464 0.039060851 17 6 -0.037155734 0.009840331 0.039152319 18 6 -0.006932676 0.000111979 0.005893281 19 8 -0.001047933 -0.000011700 -0.010672753 20 8 0.002336141 0.002050020 -0.002861404 21 8 0.002319239 -0.002071476 -0.002868077 22 1 0.000368167 0.002020201 0.001018239 23 1 0.000361049 -0.002016416 0.001019137 ------------------------------------------------------------------- Cartesian Forces: Max 0.043614987 RMS 0.013523282 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 = 0.000014470 at pt 71 Maximum DWI gradient std dev = 0.004089159 at pt 29 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 2.91864 # 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 -2.390318 -0.669652 -0.674873 2 6 0 -1.242702 -1.299764 0.022925 3 6 0 -1.030982 -0.762884 1.433987 4 6 0 -1.027876 0.759591 1.436027 5 6 0 -1.239584 1.301488 0.026900 6 6 0 -2.388784 0.676350 -0.672619 7 1 0 -1.808741 1.151248 2.136344 8 1 0 -0.036773 1.136512 1.809253 9 1 0 -1.814670 -1.153251 2.131865 10 1 0 -0.042074 -1.144928 1.807777 11 1 0 -1.247322 -2.412250 0.001493 12 1 0 -3.094503 -1.289700 -1.240258 13 1 0 -3.091541 1.299893 -1.235942 14 1 0 -1.241325 2.414025 0.008923 15 6 0 1.341924 -1.141032 -0.221517 16 6 0 0.066669 -0.766210 -0.937918 17 6 0 0.068039 0.767465 -0.936917 18 6 0 1.344252 1.139606 -0.221022 19 8 0 2.007031 -0.001488 0.258262 20 8 0 1.824369 -2.215476 0.100904 21 8 0 1.828992 2.212964 0.101596 22 1 0 -0.035853 -1.250414 -1.931579 23 1 0 -0.035071 1.253303 -1.929675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483572 0.000000 3 C 2.510733 1.524520 0.000000 4 C 2.890482 2.506781 1.522480 0.000000 5 C 2.387901 2.601257 2.506998 1.524503 0.000000 6 C 1.346005 2.387951 2.890123 2.511053 1.483504 7 H 3.399537 3.285483 2.182227 1.119638 2.190037 8 H 3.869404 3.252794 2.176460 1.124122 2.156560 9 H 2.905688 2.190033 1.119638 2.182247 3.284410 10 H 3.450173 2.156659 1.124106 2.176510 3.254305 11 H 2.191017 1.112702 2.195279 3.488068 3.713833 12 H 1.095443 2.241629 3.418660 3.953864 3.429383 13 H 2.164629 3.429455 3.953412 3.419072 2.241543 14 H 3.361076 3.713816 3.488238 2.195299 1.112684 15 C 3.789111 2.601007 2.917939 3.460602 3.562555 16 C 2.472914 1.709488 2.613577 3.026832 2.629172 17 C 2.859632 2.629216 3.028366 2.613801 1.709972 18 C 4.174495 3.564038 3.464139 2.918427 2.600747 19 O 4.544653 3.507373 3.345381 3.343207 3.505965 20 O 4.555764 3.201801 3.469893 4.332306 4.665010 21 O 5.168652 4.666985 4.337094 3.471987 3.201957 22 H 2.731318 2.297608 3.543303 4.045368 3.434649 23 H 3.289296 3.433535 4.046117 3.543636 2.298121 6 7 8 9 10 6 C 0.000000 7 H 2.907275 0.000000 8 H 3.450129 1.801964 0.000000 9 H 3.397378 2.304512 2.916850 0.000000 10 H 3.869943 2.915732 2.281447 1.801998 0.000000 11 H 3.361072 4.191813 4.162588 2.538789 2.514238 12 H 2.164626 4.360372 4.953355 3.609405 4.316109 13 H 1.095448 3.611091 4.316422 4.357802 4.953849 14 H 2.191045 2.538205 2.514790 4.190593 4.164160 15 C 4.174272 4.554201 3.348438 3.937339 2.456318 16 C 2.860176 4.079816 3.343352 3.621161 2.773823 17 C 2.472678 3.621399 2.772838 4.080585 3.347047 18 C 3.788681 3.936836 2.455455 4.557638 3.355149 19 O 4.544138 4.406372 2.806734 4.409348 2.811990 20 O 5.168331 5.355122 4.197396 4.300666 2.746470 21 O 4.555241 4.301225 2.748803 5.360007 4.205637 22 H 3.291456 5.045702 4.437481 4.436801 3.740849 23 H 2.730023 4.437209 3.740751 5.045253 4.440733 11 12 13 14 15 11 H 0.000000 12 H 2.492817 0.000000 13 H 4.325782 2.589598 0.000000 14 H 4.826285 4.325772 2.492845 0.000000 15 C 2.893082 4.554318 5.161664 4.400535 0.000000 16 C 2.306190 3.218456 3.785748 3.566687 1.509966 17 C 3.566704 3.784920 3.218049 2.306558 2.403527 18 C 4.402437 5.161677 4.553242 2.891752 2.280639 19 O 4.058142 5.470896 5.470071 4.055699 1.403964 20 O 3.079593 5.181802 6.189599 5.553307 1.221122 21 O 5.555748 6.189510 5.180188 3.078289 3.404545 22 H 2.560134 3.136049 4.040446 4.318197 2.198760 23 H 4.316855 4.037608 3.134556 2.561345 3.247577 16 17 18 19 20 16 C 0.000000 17 C 1.533676 0.000000 18 C 2.403808 1.509872 0.000000 19 O 2.404299 2.404045 1.403953 0.000000 20 O 2.503804 3.613822 3.404515 2.227076 0.000000 21 O 3.614118 2.503784 1.221128 2.227115 4.428443 22 H 1.110102 2.252106 3.246982 3.244779 2.919376 23 H 2.252191 1.110062 2.198853 3.245266 4.428679 21 22 23 21 O 0.000000 22 H 4.427916 0.000000 23 H 2.919203 2.503718 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2593839 0.9132081 0.6882052 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5187095487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000210 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.131041939699 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266381 0.001008307 -0.000927839 2 6 0.040505846 0.013456706 -0.028961629 3 6 0.001787827 0.000099451 -0.007312396 4 6 0.001762538 -0.000062075 -0.007297027 5 6 0.040486111 -0.013474978 -0.029066162 6 6 -0.000293217 -0.001015375 -0.000930195 7 1 -0.001359581 0.000431992 -0.002808982 8 1 -0.000669985 0.000092565 0.001198807 9 1 -0.001351834 -0.000420368 -0.002811200 10 1 -0.000669084 -0.000090658 0.001191306 11 1 0.001246689 0.000792206 -0.001039220 12 1 -0.001771768 -0.000768507 0.003582687 13 1 -0.001772655 0.000758299 0.003584928 14 1 0.001242909 -0.000792513 -0.001043358 15 6 -0.007325046 -0.000126329 0.006472321 16 6 -0.034222322 -0.008573872 0.037380751 17 6 -0.034242844 0.008601363 0.037480938 18 6 -0.007311927 0.000114056 0.006477068 19 8 -0.000929158 -0.000012069 -0.011144669 20 8 0.002385891 0.002087842 -0.003122974 21 8 0.002369540 -0.002110376 -0.003130664 22 1 0.000202653 0.001961246 0.001112922 23 1 0.000195799 -0.001956914 0.001114588 ------------------------------------------------------------------- Cartesian Forces: Max 0.040505846 RMS 0.012720915 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 = 0.000018144 at pt 71 Maximum DWI gradient std dev = 0.004762384 at pt 39 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 3.18398 # 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 -2.390311 -0.669298 -0.675092 2 6 0 -1.227814 -1.294848 0.012183 3 6 0 -1.030286 -0.762834 1.431057 4 6 0 -1.027189 0.759557 1.433102 5 6 0 -1.224700 1.296564 0.016117 6 6 0 -2.388786 0.675992 -0.672839 7 1 0 -1.815293 1.153242 2.123478 8 1 0 -0.039778 1.137077 1.814773 9 1 0 -1.821184 -1.155189 2.118990 10 1 0 -0.045076 -1.145483 1.813261 11 1 0 -1.241534 -2.408663 -0.003365 12 1 0 -3.102993 -1.293606 -1.224216 13 1 0 -3.100034 1.303754 -1.219888 14 1 0 -1.235553 2.410438 0.004046 15 6 0 1.339058 -1.141092 -0.218914 16 6 0 0.054155 -0.769259 -0.923953 17 6 0 0.055513 0.770526 -0.922911 18 6 0 1.341392 1.139661 -0.218417 19 8 0 2.006800 -0.001492 0.254994 20 8 0 1.825068 -2.214877 0.099969 21 8 0 1.829687 2.212358 0.100658 22 1 0 -0.035192 -1.241594 -1.926481 23 1 0 -0.034442 1.244505 -1.924568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488308 0.000000 3 C 2.508841 1.528156 0.000000 4 C 2.888635 2.505961 1.522395 0.000000 5 C 2.387684 2.591417 2.506187 1.528147 0.000000 6 C 1.345294 2.387744 2.888273 2.509167 1.488243 7 H 3.388849 3.285703 2.183353 1.119247 2.193242 8 H 3.871359 3.251925 2.176696 1.123910 2.159777 9 H 2.892558 2.193223 1.119247 2.183374 3.284656 10 H 3.452359 2.159875 1.123894 2.176750 3.253434 11 H 2.190044 1.114008 2.193387 3.485254 3.705317 12 H 1.095085 2.246103 3.410030 3.947882 3.431529 13 H 2.166436 3.431609 3.947424 3.410454 2.246028 14 H 3.358492 3.705303 3.485420 2.193405 1.113992 15 C 3.786672 2.581836 2.911919 3.455539 3.545456 16 C 2.459133 1.672136 2.592706 3.010364 2.605153 17 C 2.848959 2.605206 3.011863 2.592907 1.672554 18 C 4.172109 3.546946 3.459061 2.912417 2.581559 19 O 4.543745 3.492056 3.344646 3.342488 3.490645 20 O 4.556200 3.189710 3.468900 4.331267 4.651702 21 O 5.168570 4.653669 4.336032 3.470991 3.189844 22 H 2.727651 2.276752 3.534470 4.034286 3.410405 23 H 3.282370 3.409319 4.035014 3.534780 2.277209 6 7 8 9 10 6 C 0.000000 7 H 2.894140 0.000000 8 H 3.452339 1.802224 0.000000 9 H 3.386695 2.308443 2.918979 0.000000 10 H 3.871878 2.917882 2.282566 1.802255 0.000000 11 H 3.358494 4.188058 4.161984 2.532110 2.515406 12 H 2.166431 4.341922 4.952469 3.583185 4.312663 13 H 1.095090 3.584872 4.313017 4.339351 4.952931 14 H 2.190073 2.531528 2.515961 4.186842 4.163540 15 C 4.171890 4.549802 3.350690 3.931046 2.458777 16 C 2.849521 4.059270 3.338196 3.595183 2.764730 17 C 2.458876 3.595396 2.763757 4.059992 3.341833 18 C 3.786253 3.930561 2.457946 4.553207 3.357364 19 O 4.543241 4.408292 2.813846 4.411232 2.819062 20 O 5.168261 5.356402 4.201642 4.300528 2.752529 21 O 4.555682 4.301093 2.754872 5.361240 4.209850 22 H 3.284534 5.030523 4.433404 4.423015 3.740990 23 H 2.726347 4.423396 3.740887 5.030044 4.436612 11 12 13 14 15 11 H 0.000000 12 H 2.489750 0.000000 13 H 4.326198 2.597365 0.000000 14 H 4.819110 4.326187 2.489789 0.000000 15 C 2.883168 4.556941 5.165730 4.392232 0.000000 16 C 2.283405 3.214448 3.786009 3.554574 1.512057 17 C 3.554595 3.785180 3.214033 2.283728 2.407776 18 C 4.394128 5.165750 4.555890 2.881841 2.280754 19 O 4.051284 5.474268 5.473454 4.048856 1.403266 20 O 3.074457 5.185363 6.195113 5.547084 1.221027 21 O 5.549510 6.195031 5.183778 3.073153 3.404184 22 H 2.552584 3.147584 4.046150 4.301760 2.194185 23 H 4.300434 4.043329 3.146099 2.553746 3.238338 16 17 18 19 20 16 C 0.000000 17 C 1.539786 0.000000 18 C 2.408056 1.511971 0.000000 19 O 2.406700 2.406448 1.403252 0.000000 20 O 2.504868 3.618043 3.404149 2.226237 0.000000 21 O 3.618340 2.504849 1.221033 2.226279 4.427237 22 H 1.111821 2.250335 3.237721 3.235184 2.917935 23 H 2.250406 1.111784 2.194279 3.235687 4.418580 21 22 23 21 O 0.000000 22 H 4.417788 0.000000 23 H 2.917749 2.486101 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639364 0.9165601 0.6893798 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0046449969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000233 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.139013838162 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050397 0.000756737 -0.000450689 2 6 0.035534564 0.011617532 -0.025873028 3 6 0.001720942 0.000090737 -0.007654761 4 6 0.001696746 -0.000051129 -0.007642268 5 6 0.035535700 -0.011640742 -0.025978913 6 6 0.000026537 -0.000767722 -0.000452253 7 1 -0.001341969 0.000372593 -0.002827581 8 1 -0.000713188 0.000132293 0.001135466 9 1 -0.001333959 -0.000360577 -0.002828452 10 1 -0.000712048 -0.000129835 0.001127745 11 1 0.001240449 0.000673311 -0.001047638 12 1 -0.001602922 -0.000703005 0.003575994 13 1 -0.001603767 0.000692456 0.003578407 14 1 0.001237058 -0.000674221 -0.001051640 15 6 -0.007447197 -0.000146018 0.006929130 16 6 -0.029534058 -0.006904415 0.034114003 17 6 -0.029571914 0.006938250 0.034217495 18 6 -0.007436714 0.000134303 0.006937076 19 8 -0.000733015 -0.000012289 -0.011403539 20 8 0.002413678 0.002053481 -0.003319344 21 8 0.002398463 -0.002076746 -0.003327951 22 1 0.000091406 0.001848573 0.001120106 23 1 0.000084813 -0.001843567 0.001122633 ------------------------------------------------------------------- Cartesian Forces: Max 0.035535700 RMS 0.011352257 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 = 0.000021920 at pt 71 Maximum DWI gradient std dev = 0.006370887 at pt 39 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.44931 # 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 -2.390166 -0.669018 -0.675096 2 6 0 -1.213367 -1.290206 0.001517 3 6 0 -1.029551 -0.762782 1.427594 4 6 0 -1.026465 0.759523 1.429643 5 6 0 -1.210248 1.291911 0.005405 6 6 0 -2.388651 0.675706 -0.672843 7 1 0 -1.822751 1.155186 2.108889 8 1 0 -0.043380 1.137945 1.820739 9 1 0 -1.828597 -1.157067 2.104397 10 1 0 -0.048674 -1.146336 1.819186 11 1 0 -1.235074 -2.405184 -0.008905 12 1 0 -3.112035 -1.297838 -1.206184 13 1 0 -3.109080 1.307935 -1.201841 14 1 0 -1.229110 2.406955 -0.001516 15 6 0 1.335787 -1.141175 -0.215756 16 6 0 0.042260 -0.771935 -0.909759 17 6 0 0.043599 0.773219 -0.908672 18 6 0 1.338124 1.139739 -0.215255 19 8 0 2.006630 -0.001496 0.251209 20 8 0 1.825881 -2.214220 0.098845 21 8 0 1.830495 2.211694 0.099532 22 1 0 -0.034822 -1.232125 -1.920762 23 1 0 -0.034108 1.235066 -1.918836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492828 0.000000 3 C 2.506265 1.531554 0.000000 4 C 2.886232 2.505168 1.522310 0.000000 5 C 2.387578 2.582122 2.505402 1.531558 0.000000 6 C 1.344726 2.387648 2.885868 2.506596 1.492770 7 H 3.376426 3.285165 2.184476 1.118926 2.195108 8 H 3.873204 3.251823 2.177122 1.123662 2.163498 9 H 2.877348 2.195071 1.118927 2.184496 3.284147 10 H 3.454252 2.163592 1.123645 2.177181 3.253322 11 H 2.189137 1.115238 2.191632 3.482572 3.697206 12 H 1.094789 2.250231 3.399971 3.940802 3.433881 13 H 2.168558 3.433968 3.940335 3.400404 2.250169 14 H 3.356095 3.697196 3.482731 2.191647 1.115225 15 C 3.783735 2.562734 2.904928 3.449671 3.528614 16 C 2.445885 1.635735 2.571397 2.993383 2.581814 17 C 2.838629 2.581886 2.994844 2.571564 1.636065 18 C 4.169317 3.530118 3.453177 2.905433 2.562430 19 O 4.542624 3.477284 3.343925 3.341784 3.475863 20 O 4.556499 3.178098 3.467815 4.330133 4.638940 21 O 5.168416 4.640906 4.334873 3.469902 3.178204 22 H 2.723310 2.255549 3.524380 4.021845 3.385632 23 H 3.274665 3.384584 4.022548 3.524660 2.255934 6 7 8 9 10 6 C 0.000000 7 H 2.878919 0.000000 8 H 3.454260 1.802634 0.000000 9 H 3.374282 2.312265 2.921394 0.000000 10 H 3.873698 2.920323 2.284288 1.802661 0.000000 11 H 3.356104 4.184095 4.161910 2.525096 2.516775 12 H 2.168550 4.320797 4.950954 3.553446 4.308131 13 H 1.094793 3.555124 4.308527 4.318227 4.951377 14 H 2.189164 2.524509 2.517331 4.182883 4.163444 15 C 4.169103 4.544625 3.353178 3.923862 2.461249 16 C 2.839211 4.037859 3.333257 3.568413 2.756009 17 C 2.445600 3.568590 2.755045 4.038528 3.336827 18 C 3.783327 3.923394 2.460453 4.547992 3.359806 19 O 4.542132 4.410561 2.822107 4.413458 2.827275 20 O 5.168119 5.357769 4.206669 4.300584 2.759330 21 O 4.555986 4.301155 2.761684 5.362554 4.214837 22 H 3.276832 5.013386 4.429011 4.407399 3.740957 23 H 2.721995 4.407742 3.740847 5.012873 4.432165 11 12 13 14 15 11 H 0.000000 12 H 2.486498 0.000000 13 H 4.326922 2.605779 0.000000 14 H 4.812148 4.326907 2.486546 0.000000 15 C 2.872252 4.559453 5.169850 4.383357 0.000000 16 C 2.260669 3.211544 3.787099 3.542122 1.513668 17 C 3.542151 3.786266 3.211113 2.260931 2.411387 18 C 4.385249 5.169878 4.558428 2.870925 2.280916 19 O 4.044010 5.477702 5.476901 4.041598 1.402482 20 O 3.068798 5.189014 6.200903 5.540605 1.220898 21 O 5.543016 6.200831 5.187461 3.067494 3.403802 22 H 2.543988 3.159775 4.052137 4.284008 2.189495 23 H 4.282706 4.049334 3.158298 2.545087 3.228562 16 17 18 19 20 16 C 0.000000 17 C 1.545156 0.000000 18 C 2.411659 1.513592 0.000000 19 O 2.408355 2.408111 1.402464 0.000000 20 O 2.505748 3.621659 3.403764 2.225316 0.000000 21 O 3.621946 2.505730 1.220904 2.225362 4.425916 22 H 1.113482 2.247639 3.227921 3.224815 2.916426 23 H 2.247692 1.113450 2.189588 3.225335 4.407739 21 22 23 21 O 0.000000 22 H 4.406913 0.000000 23 H 2.916222 2.467191 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687472 0.9200087 0.6905297 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5151601076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000266 0.000001 0.000187 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145939498174 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185825 0.000529163 0.000055334 2 6 0.028532437 0.008921310 -0.021317965 3 6 0.001445383 0.000049917 -0.007673772 4 6 0.001422549 -0.000008684 -0.007664473 5 6 0.028548293 -0.008945897 -0.021413856 6 6 0.000166123 -0.000543856 0.000054317 7 1 -0.001270824 0.000274003 -0.002727799 8 1 -0.000752483 0.000166714 0.001023633 9 1 -0.001262699 -0.000262150 -0.002726853 10 1 -0.000750849 -0.000163538 0.001015955 11 1 0.001162392 0.000469297 -0.001011925 12 1 -0.001368449 -0.000571397 0.003485280 13 1 -0.001369182 0.000560737 0.003487672 14 1 0.001159630 -0.000470622 -0.001015478 15 6 -0.007196082 -0.000190919 0.007203066 16 6 -0.022972969 -0.004791016 0.029029635 17 6 -0.023020167 0.004827227 0.029126578 18 6 -0.007188597 0.000179793 0.007214588 19 8 -0.000391028 -0.000012407 -0.011343482 20 8 0.002424100 0.001910614 -0.003413705 21 8 0.002410778 -0.001934150 -0.003422993 22 1 0.000046003 0.001655613 0.001016691 23 1 0.000039814 -0.001649751 0.001019552 ------------------------------------------------------------------- Cartesian Forces: Max 0.029126578 RMS 0.009372182 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 = 0.000025150 at pt 71 Maximum DWI gradient std dev = 0.009843332 at pt 59 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 3.71458 # 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 -2.389910 -0.668823 -0.674745 2 6 0 -1.199708 -1.286126 -0.008964 3 6 0 -1.028847 -0.762742 1.423330 4 6 0 -1.025774 0.759505 1.425383 5 6 0 -1.196576 1.287818 -0.005126 6 6 0 -2.388405 0.675500 -0.672493 7 1 0 -1.831743 1.156952 2.091721 8 1 0 -0.047992 1.139277 1.827464 9 1 0 -1.837530 -1.158751 2.087233 10 1 0 -0.053278 -1.147646 1.825858 11 1 0 -1.227732 -2.402043 -0.015495 12 1 0 -3.122325 -1.302536 -1.184858 13 1 0 -3.119373 1.312573 -1.180496 14 1 0 -1.221785 2.403809 -0.008131 15 6 0 1.331957 -1.141313 -0.211711 16 6 0 0.031464 -0.774040 -0.895329 17 6 0 0.032775 0.775345 -0.894191 18 6 0 1.334297 1.139871 -0.211203 19 8 0 2.006626 -0.001501 0.246591 20 8 0 1.826911 -2.213498 0.097428 21 8 0 1.831520 2.210962 0.098111 22 1 0 -0.034332 -1.221573 -1.914474 23 1 0 -0.033657 1.224555 -1.912526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496967 0.000000 3 C 2.502645 1.534468 0.000000 4 C 2.882972 2.504439 1.522251 0.000000 5 C 2.387651 2.573949 2.504678 1.534485 0.000000 6 C 1.344325 2.387729 2.882604 2.502979 1.496919 7 H 3.361300 3.283440 2.185546 1.118730 2.194842 8 H 3.874901 3.252922 2.177861 1.123367 2.167878 9 H 2.858965 2.194786 1.118731 2.185566 3.282451 10 H 3.455740 2.167960 1.123350 2.177923 3.254399 11 H 2.188453 1.116288 2.190224 3.480274 3.690007 12 H 1.094641 2.253764 3.387723 3.932035 3.436598 13 H 2.171135 3.436690 3.931557 3.388163 2.253720 14 H 3.354095 3.690001 3.480424 2.190233 1.116280 15 C 3.780204 2.543895 2.896562 3.442685 3.512382 16 C 2.433676 1.601143 2.549621 2.975772 2.559649 17 C 2.828989 2.559746 2.977189 2.549745 1.601365 18 C 4.166049 3.513907 3.446169 2.897072 2.543556 19 O 4.541334 3.463545 3.343397 3.341277 3.462111 20 O 4.556737 3.167295 3.466708 4.328975 4.627224 21 O 5.168263 4.629193 4.333684 3.468790 3.167368 22 H 2.718678 2.234555 3.512908 4.007777 3.360575 23 H 3.266330 3.359575 4.008452 3.513148 2.234851 6 7 8 9 10 6 C 0.000000 7 H 2.860515 0.000000 8 H 3.455778 1.803306 0.000000 9 H 3.359170 2.315714 2.924186 0.000000 10 H 3.875362 2.923147 2.286930 1.803329 0.000000 11 H 3.354114 4.179908 4.162840 2.517755 2.518617 12 H 2.171124 4.295422 4.948540 3.518231 4.302028 13 H 1.094643 3.519888 4.302469 4.292857 4.948917 14 H 2.188477 2.517158 2.519174 4.178699 4.164343 15 C 4.165839 4.538372 3.356126 3.915494 2.463860 16 C 2.829591 4.015313 3.328769 3.540737 2.748021 17 C 2.433357 3.540865 2.747067 4.015925 3.332261 18 C 3.779807 3.915043 2.463105 4.541691 3.362694 19 O 4.540852 4.413570 2.832312 4.416416 2.837418 20 O 5.167976 5.359374 4.213002 4.301156 2.767422 21 O 4.556231 4.301734 2.769790 5.364094 4.221116 22 H 3.268496 4.993763 4.424466 4.389662 3.741110 23 H 2.717348 4.389952 3.740990 4.993214 4.427554 11 12 13 14 15 11 H 0.000000 12 H 2.483105 0.000000 13 H 4.328269 2.615114 0.000000 14 H 4.805861 4.328248 2.483159 0.000000 15 C 2.860061 4.562196 5.174402 4.373891 0.000000 16 C 2.238320 3.210844 3.789861 3.529373 1.514432 17 C 3.529416 3.789027 3.210393 2.238508 2.413965 18 C 4.375780 5.174440 4.561199 2.858729 2.281184 19 O 4.036380 5.481594 5.480806 4.033985 1.401567 20 O 3.062539 5.193173 6.207414 5.534005 1.220708 21 O 5.536402 6.207355 5.191655 3.061233 3.403424 22 H 2.534529 3.174051 4.059322 4.264690 2.184625 23 H 4.263421 4.056545 3.172579 2.535548 3.217919 16 17 18 19 20 16 C 0.000000 17 C 1.549386 0.000000 18 C 2.414220 1.514369 0.000000 19 O 2.408747 2.408519 1.401546 0.000000 20 O 2.506239 3.624281 3.403381 2.224292 0.000000 21 O 3.624550 2.506221 1.220714 2.224343 4.424462 22 H 1.115020 2.243471 3.217249 3.213142 2.914771 23 H 2.243505 1.114993 2.184713 3.213682 4.395661 21 22 23 21 O 0.000000 22 H 4.394792 0.000000 23 H 2.914540 2.446129 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2738983 0.9235408 0.6916001 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0501530494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000322 0.000001 0.000207 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.151438283787 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012717 0.000333921 0.000588947 2 6 0.019671570 0.005456865 -0.015431683 3 6 0.000848962 -0.000044824 -0.007211096 4 6 0.000827244 0.000086961 -0.007204429 5 6 0.019689172 -0.005476204 -0.015501932 6 6 -0.000002012 -0.000351708 0.000588251 7 1 -0.001111663 0.000118180 -0.002447251 8 1 -0.000789000 0.000188210 0.000838713 9 1 -0.001103845 -0.000107554 -0.002444102 10 1 -0.000786474 -0.000184110 0.000831599 11 1 0.000982006 0.000155425 -0.000911726 12 1 -0.001020476 -0.000319493 0.003274018 13 1 -0.001021133 0.000308910 0.003275962 14 1 0.000979979 -0.000156656 -0.000914278 15 6 -0.006375139 -0.000269224 0.007179781 16 6 -0.014794292 -0.002366344 0.022063130 17 6 -0.014836807 0.002398369 0.022139325 18 6 -0.006370525 0.000258438 0.007194735 19 8 0.000211628 -0.000012548 -0.010772959 20 8 0.002422085 0.001599744 -0.003338748 21 8 0.002411712 -0.001622944 -0.003348172 22 1 0.000079855 0.001337246 0.000774713 23 1 0.000074435 -0.001330660 0.000777203 ------------------------------------------------------------------- Cartesian Forces: Max 0.022139325 RMS 0.006847922 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 = 0.000026676 at pt 47 Maximum DWI gradient std dev = 0.018771706 at pt 59 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26507 NET REACTION COORDINATE UP TO THIS POINT = 3.97965 # 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 -2.389671 -0.668767 -0.673661 2 6 0 -1.187774 -1.283302 -0.018975 3 6 0 -1.028439 -0.762755 1.417763 4 6 0 -1.025383 0.759551 1.419820 5 6 0 -1.184631 1.284982 -0.015181 6 6 0 -2.388175 0.675427 -0.671408 7 1 0 -1.843462 1.158097 2.070640 8 1 0 -0.054492 1.141409 1.835407 9 1 0 -1.849164 -1.159792 2.066170 10 1 0 -0.059762 -1.149734 1.833732 11 1 0 -1.219362 -2.399823 -0.023790 12 1 0 -3.135213 -1.307715 -1.157996 13 1 0 -3.132264 1.317674 -1.153612 14 1 0 -1.213437 2.401584 -0.016454 15 6 0 1.327395 -1.141573 -0.206105 16 6 0 0.022883 -0.775167 -0.880902 17 6 0 0.024164 0.776495 -0.879713 18 6 0 1.329738 1.140122 -0.205584 19 8 0 2.007163 -0.001509 0.240553 20 8 0 1.828418 -2.212751 0.095519 21 8 0 1.833022 2.210201 0.096197 22 1 0 -0.032696 -1.209376 -1.907836 23 1 0 -0.032068 1.212416 -1.905859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500275 0.000000 3 C 2.497167 1.536416 0.000000 4 C 2.878201 2.503948 1.522311 0.000000 5 C 2.388065 2.568289 2.504187 1.536446 0.000000 6 C 1.344198 2.388149 2.877827 2.497502 1.500237 7 H 3.341702 3.279764 2.186363 1.118776 2.191075 8 H 3.876238 3.256115 2.179183 1.123012 2.173132 9 H 2.835477 2.191009 1.118776 2.186381 3.278803 10 H 3.456418 2.173194 1.122995 2.179247 3.257553 11 H 2.188266 1.116977 2.189639 3.478977 3.684978 12 H 1.094837 2.256210 3.371946 3.920473 3.439895 13 H 2.174339 3.439989 3.919980 3.372389 2.256185 14 H 3.352984 3.684976 3.479115 2.189639 1.116974 15 C 3.776074 2.526099 2.886244 3.434162 3.497841 16 C 2.423776 1.570608 2.527705 2.957625 2.540035 17 C 2.820965 2.540163 2.958996 2.527783 1.570719 18 C 4.162354 3.499382 3.437615 2.886758 2.525726 19 O 4.540173 3.452242 3.343680 3.341589 3.450798 20 O 4.557170 3.158227 3.465898 4.328110 4.617884 21 O 5.168392 4.619853 4.332778 3.467974 3.158269 22 H 2.714917 2.215279 3.500083 3.991916 3.336302 23 H 3.258137 3.335356 3.992559 3.500272 2.215475 6 7 8 9 10 6 C 0.000000 7 H 2.836990 0.000000 8 H 3.456492 1.804446 0.000000 9 H 3.339595 2.317901 2.927392 0.000000 10 H 3.876654 2.926396 2.291150 1.804463 0.000000 11 H 3.353013 4.175516 4.165796 2.510430 2.521464 12 H 2.174325 4.262974 4.944645 3.474342 4.293459 13 H 1.094838 3.475957 4.293947 4.260421 4.944957 14 H 2.188285 2.509812 2.522019 4.174311 4.167255 15 C 4.162146 4.530605 3.359969 3.905648 2.466821 16 C 2.821580 3.991535 3.325294 3.512510 2.741599 17 C 2.423424 3.512582 2.740661 3.992091 3.328691 18 C 3.775687 3.905217 2.466118 4.533860 3.366446 19 O 4.539704 4.418283 2.846093 4.421058 2.851108 20 O 5.168115 5.361569 4.221723 4.303114 2.777879 21 O 4.556671 4.303706 2.780266 5.366203 4.229754 22 H 3.260294 4.971124 4.420241 4.369752 3.742140 23 H 2.713571 4.369971 3.742007 4.970536 4.423241 11 12 13 14 15 11 H 0.000000 12 H 2.479841 0.000000 13 H 4.330759 2.625395 0.000000 14 H 4.801416 4.330732 2.479896 0.000000 15 C 2.846472 4.566023 5.180176 4.364144 0.000000 16 C 2.217503 3.214648 3.795960 3.516746 1.513722 17 C 3.516810 3.795133 3.214177 2.217608 2.414776 18 C 4.366024 5.180230 4.565058 2.845136 2.281696 19 O 4.028926 5.486907 5.486133 4.026559 1.400476 20 O 3.055846 5.198849 6.215513 5.527884 1.220420 21 O 5.530259 6.215472 5.197374 3.054543 3.403150 22 H 2.524870 3.193359 4.069663 4.243878 2.179525 23 H 4.242655 4.066924 3.191892 2.525788 3.206021 16 17 18 19 20 16 C 0.000000 17 C 1.551663 0.000000 18 C 2.415007 1.513671 0.000000 19 O 2.406985 2.406777 1.400451 0.000000 20 O 2.505993 3.625190 3.403101 2.223190 0.000000 21 O 3.625430 2.505969 1.220424 2.223246 4.422954 22 H 1.116342 2.236951 3.205312 3.199303 2.912720 23 H 2.236973 1.116318 2.179606 3.199870 4.381632 21 22 23 21 O 0.000000 22 H 4.380702 0.000000 23 H 2.912450 2.421793 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794449 0.9270103 0.6924137 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5915646801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000419 0.000001 0.000234 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.155232851995 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706001 0.000229922 0.001104944 2 6 0.010096412 0.001774881 -0.009011402 3 6 -0.000236382 -0.000218467 -0.006003661 4 6 -0.000258410 0.000260618 -0.005997443 5 6 0.010100527 -0.001781170 -0.009042562 6 6 -0.000716101 -0.000249244 0.001104255 7 1 -0.000801327 -0.000111652 -0.001884264 8 1 -0.000826158 0.000177805 0.000537500 9 1 -0.000794844 0.000119040 -0.001878823 10 1 -0.000822057 -0.000172582 0.000531954 11 1 0.000659622 -0.000280482 -0.000715746 12 1 -0.000457468 0.000149669 0.002884913 13 1 -0.000458516 -0.000160123 0.002885501 14 1 0.000658182 0.000280153 -0.000716489 15 6 -0.004651787 -0.000388149 0.006618798 16 6 -0.006273949 -0.000166762 0.013697337 17 6 -0.006297581 0.000187700 0.013741639 18 6 -0.004648854 0.000376971 0.006635948 19 8 0.001244510 -0.000012870 -0.009340395 20 8 0.002404086 0.001043583 -0.002965314 21 8 0.002398136 -0.001065708 -0.002973671 22 1 0.000195929 0.000827053 0.000393491 23 1 0.000192033 -0.000820186 0.000393490 ------------------------------------------------------------------- Cartesian Forces: Max 0.013741639 RMS 0.004148441 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 = 0.000023243 at pt 71 Maximum DWI gradient std dev = 0.046893906 at pt 30 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26413 NET REACTION COORDINATE UP TO THIS POINT = 4.24378 # 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 -2.390167 -0.668888 -0.670948 2 6 0 -1.179918 -1.283299 -0.027751 3 6 0 -1.029396 -0.762954 1.410351 4 6 0 -1.026372 0.759805 1.412415 5 6 0 -1.176783 1.284981 -0.023976 6 6 0 -2.388682 0.675517 -0.668693 7 1 0 -1.858734 1.157221 2.046070 8 1 0 -0.064208 1.144688 1.843981 9 1 0 -1.864309 -1.158793 2.041631 10 1 0 -0.069440 -1.152923 1.842219 11 1 0 -1.211400 -2.400130 -0.034105 12 1 0 -3.151549 -1.311897 -1.125100 13 1 0 -3.148609 1.321755 -1.120695 14 1 0 -1.205520 2.401900 -0.026791 15 6 0 1.322518 -1.142080 -0.197975 16 6 0 0.018719 -0.774837 -0.867776 17 6 0 0.019980 0.776188 -0.866550 18 6 0 1.324866 1.140613 -0.197431 19 8 0 2.009601 -0.001524 0.232364 20 8 0 1.831071 -2.212284 0.092878 21 8 0 1.835674 2.209711 0.093549 22 1 0 -0.027404 -1.196432 -1.901726 23 1 0 -0.026816 1.199549 -1.899725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501967 0.000000 3 C 2.488444 1.536735 0.000000 4 C 2.870802 2.504382 1.522763 0.000000 5 C 2.389242 2.568285 2.504607 1.536767 0.000000 6 C 1.344408 2.389326 2.870415 2.488775 1.501933 7 H 3.316516 3.273784 2.186095 1.119056 2.183225 8 H 3.876082 3.262409 2.181449 1.122561 2.178708 9 H 2.806175 2.183170 1.119054 2.186108 3.272836 10 H 3.454862 2.178749 1.122543 2.181509 3.263781 11 H 2.189122 1.117292 2.190873 3.480207 3.685287 12 H 1.095179 2.256617 3.351624 3.904780 3.443247 13 H 2.177192 3.443338 3.904262 3.352062 2.256599 14 H 3.353814 3.685288 3.480330 2.190864 1.117293 15 C 3.772486 2.512192 2.874361 3.424589 3.488181 16 C 2.419236 1.549486 2.507698 2.940512 2.526672 17 C 2.816970 2.526822 2.941841 2.507748 1.549529 18 C 4.159325 3.489711 3.427985 2.874880 2.511807 19 O 4.540849 3.447266 3.347079 3.345037 3.445845 20 O 4.558986 3.153351 3.466780 4.328911 4.614293 21 O 5.169963 4.616235 4.333512 3.468852 3.153384 22 H 2.715837 2.201731 3.487370 3.975969 3.317292 23 H 3.253672 3.316394 3.976580 3.487514 2.201853 6 7 8 9 10 6 C 0.000000 7 H 2.807636 0.000000 8 H 3.454971 1.805913 0.000000 9 H 3.314441 2.316025 2.930094 0.000000 10 H 3.876436 2.929146 2.297618 1.805922 0.000000 11 H 3.353848 4.171440 4.172408 2.505172 2.525904 12 H 2.177174 4.221875 4.937806 3.421785 4.281314 13 H 1.095179 3.423338 4.281843 4.219342 4.938033 14 H 2.189134 2.504529 2.526452 4.170241 4.173805 15 C 4.159115 4.521382 3.364804 3.895123 2.469829 16 C 2.817577 3.968397 3.323413 3.486813 2.737662 17 C 2.418870 3.486848 2.736760 3.968906 3.326694 18 C 3.772113 3.894725 2.469192 4.524544 3.371138 19 O 4.540394 4.426764 2.865623 4.429435 2.870499 20 O 5.169690 5.364996 4.234112 4.308516 2.791842 21 O 4.558502 4.309144 2.794251 5.369517 4.242006 22 H 3.255794 4.947580 4.417298 4.350368 3.744434 23 H 2.714490 4.350519 3.744295 4.946963 4.420191 11 12 13 14 15 11 H 0.000000 12 H 2.477640 0.000000 13 H 4.334268 2.633657 0.000000 14 H 4.802039 4.334236 2.477687 0.000000 15 C 2.833776 4.572273 5.187762 4.356613 0.000000 16 C 2.202221 3.225717 3.806788 3.506804 1.511090 17 C 3.506887 3.805988 3.225242 2.202268 2.413162 18 C 4.358461 5.187838 4.571346 2.832458 2.282695 19 O 4.024819 5.495203 5.494448 4.022513 1.399337 20 O 3.050909 5.207751 6.225705 5.525025 1.220064 21 O 5.527349 6.225690 5.206335 3.049635 3.403354 22 H 2.517686 3.221298 4.085730 4.225083 2.174399 23 H 4.223916 4.083058 3.219847 2.518506 3.193726 16 17 18 19 20 16 C 0.000000 17 C 1.551026 0.000000 18 C 2.413365 1.511043 0.000000 19 O 2.402484 2.402299 1.399308 0.000000 20 O 2.504741 3.623743 3.403298 2.222338 0.000000 21 O 3.623947 2.504699 1.220067 2.222404 4.421997 22 H 1.117552 2.228243 3.192966 3.183007 2.909353 23 H 2.228271 1.117531 2.174471 3.183610 4.366098 21 22 23 21 O 0.000000 22 H 4.365087 0.000000 23 H 2.909027 2.395981 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2849631 0.9296204 0.6923854 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0332975214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000526 0.000002 0.000226 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157383805799 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001832664 0.000308249 0.001446725 2 6 0.002929194 -0.000547441 -0.004172132 3 6 -0.001723721 -0.000393041 -0.003888125 4 6 -0.001748386 0.000432811 -0.003879741 5 6 0.002921189 0.000555312 -0.004174213 6 6 -0.001841299 -0.000326798 0.001445406 7 1 -0.000383235 -0.000312090 -0.000990157 8 1 -0.000816496 0.000105232 0.000137520 9 1 -0.000379253 0.000314126 -0.000983909 10 1 -0.000810429 -0.000099181 0.000134643 11 1 0.000248972 -0.000595753 -0.000438679 12 1 0.000172898 0.000671791 0.002201777 13 1 0.000170543 -0.000681456 0.002200317 14 1 0.000247488 0.000596371 -0.000437672 15 6 -0.001767918 -0.000530918 0.005128041 16 6 -0.000746365 0.000561809 0.005930376 17 6 -0.000755695 -0.000549025 0.005950246 18 6 -0.001764707 0.000518592 0.005144216 19 8 0.002638804 -0.000013091 -0.006704838 20 8 0.002294012 0.000346729 -0.002139061 21 8 0.002293997 -0.000367160 -0.002144107 22 1 0.000327499 0.000204189 0.000117501 23 1 0.000325574 -0.000199258 0.000115865 ------------------------------------------------------------------- Cartesian Forces: Max 0.006704838 RMS 0.002153483 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 = 0.000009685 at pt 16 Maximum DWI gradient std dev = 0.113387885 at pt 62 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25951 NET REACTION COORDINATE UP TO THIS POINT = 4.50329 # 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 -2.393633 -0.668940 -0.666055 2 6 0 -1.178309 -1.286580 -0.034762 3 6 0 -1.034527 -0.763469 1.402374 4 6 0 -1.031564 0.760410 1.404452 5 6 0 -1.175215 1.288290 -0.030981 6 6 0 -2.392166 0.675519 -0.663800 7 1 0 -1.875225 1.153518 2.025517 8 1 0 -0.077477 1.147999 1.849467 9 1 0 -1.880627 -1.154994 2.021115 10 1 0 -0.082617 -1.156063 1.847619 11 1 0 -1.208175 -2.403816 -0.044745 12 1 0 -3.169035 -1.311750 -1.094317 13 1 0 -3.166131 1.321484 -1.089910 14 1 0 -1.202388 2.405626 -0.037445 15 6 0 1.320472 -1.142739 -0.188449 16 6 0 0.019540 -0.773788 -0.858103 17 6 0 0.020789 0.775167 -0.856847 18 6 0 1.322827 1.141239 -0.187870 19 8 0 2.016948 -0.001552 0.222719 20 8 0 1.835929 -2.212715 0.089915 21 8 0 1.840541 2.210105 0.090583 22 1 0 -0.016910 -1.188384 -1.896324 23 1 0 -0.016345 1.191581 -1.894297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502340 0.000000 3 C 2.476793 1.536125 0.000000 4 C 2.860992 2.506599 1.523884 0.000000 5 C 2.391362 2.574875 2.506794 1.536151 0.000000 6 C 1.344462 2.391438 2.860585 2.477117 1.502304 7 H 3.291604 3.268718 2.184014 1.118937 2.176548 8 H 3.872169 3.269453 2.183929 1.121849 2.181925 9 H 2.778544 2.176510 1.118936 2.184023 3.267774 10 H 3.449151 2.181956 1.121831 2.183979 3.270744 11 H 2.191149 1.117680 2.194322 3.484780 3.692279 12 H 1.094468 2.255279 3.330196 3.886705 3.444737 13 H 2.176739 3.444818 3.886160 3.330618 2.255255 14 H 3.356661 3.692286 3.484885 2.194307 1.117685 15 C 3.774543 2.507632 2.867156 3.419266 3.487571 16 C 2.423073 1.541327 2.494177 2.928777 2.522644 17 C 2.819802 2.522789 2.930047 2.494220 1.541355 18 C 4.161429 3.489045 3.422558 2.867695 2.507280 19 O 4.548467 3.453587 3.359107 3.357157 3.452240 20 O 4.565515 3.155772 3.473093 4.334743 4.619376 21 O 5.175870 4.621252 4.339234 3.475176 3.155836 22 H 2.726206 2.196339 3.478147 3.965153 3.309847 23 H 3.259082 3.308975 3.965722 3.478263 2.196423 6 7 8 9 10 6 C 0.000000 7 H 2.779952 0.000000 8 H 3.449280 1.806356 0.000000 9 H 3.289563 2.308523 2.929947 0.000000 10 H 3.872458 2.929037 2.304068 1.806361 0.000000 11 H 3.356691 4.169600 4.181137 2.505899 2.530773 12 H 2.176720 4.181490 4.926861 3.374980 4.266755 13 H 1.094468 3.376467 4.267296 4.178988 4.927004 14 H 2.191155 2.505254 2.531301 4.168417 4.182461 15 C 4.161214 4.515188 3.369695 3.889648 2.472733 16 C 2.820385 3.952203 3.321688 3.470713 2.734502 17 C 2.422715 3.470741 2.733641 3.952667 3.324827 18 C 3.774199 3.889314 2.472172 4.518232 3.375808 19 O 4.548036 4.442215 2.890396 4.444744 2.895059 20 O 5.175594 5.371289 4.248710 4.319848 2.808354 21 O 4.565069 4.320563 2.810789 5.375680 4.256383 22 H 3.261149 4.931396 4.415121 4.338304 3.744658 23 H 2.724879 4.338412 3.744516 4.930762 4.417890 11 12 13 14 15 11 H 0.000000 12 H 2.477737 0.000000 13 H 4.336337 2.633239 0.000000 14 H 4.809451 4.336308 2.477768 0.000000 15 C 2.829315 4.583103 5.197560 4.356434 0.000000 16 C 2.196777 3.242254 3.820000 3.503607 1.508968 17 C 3.503683 3.819240 3.241795 2.196811 2.411285 18 C 4.358196 5.197656 4.582238 2.828075 2.283979 19 O 4.030364 5.508686 5.507969 4.028190 1.398730 20 O 3.053067 5.221475 6.237239 5.529617 1.219849 21 O 5.531839 6.237251 5.220150 3.051890 3.404393 22 H 2.514902 3.254893 4.106986 4.216360 2.169680 23 H 4.215232 4.104398 3.253469 2.515651 3.185286 16 17 18 19 20 16 C 0.000000 17 C 1.548956 0.000000 18 C 2.411452 1.508921 0.000000 19 O 2.398784 2.398626 1.398699 0.000000 20 O 2.503701 3.621951 3.404328 2.222532 0.000000 21 O 3.622108 2.503631 1.219851 2.222612 4.422822 22 H 1.118535 2.222040 3.184471 3.167884 2.903000 23 H 2.222084 1.118517 2.169749 3.168533 4.353992 21 22 23 21 O 0.000000 22 H 4.352889 0.000000 23 H 2.902613 2.379965 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2891264 0.9291993 0.6904333 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1266349832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000595 0.000002 0.000138 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158484434861 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001849297 0.000330998 0.001329290 2 6 0.000476052 -0.000180383 -0.002192704 3 6 -0.002562922 -0.000260035 -0.001868335 4 6 -0.002589540 0.000292912 -0.001861813 5 6 0.000467585 0.000194853 -0.002190934 6 6 -0.001859176 -0.000347938 0.001326339 7 1 -0.000280955 -0.000176527 -0.000146059 8 1 -0.000567460 0.000032321 -0.000056214 9 1 -0.000278916 0.000175290 -0.000141703 10 1 -0.000560705 -0.000027281 -0.000057042 11 1 0.000010256 -0.000324501 -0.000222726 12 1 0.000148288 0.000492754 0.001301535 13 1 0.000145682 -0.000499646 0.001300204 14 1 0.000008419 0.000323124 -0.000222592 15 6 0.000760302 -0.000452788 0.002873694 16 6 -0.000009724 -0.000294264 0.001941731 17 6 -0.000016265 0.000306566 0.001955923 18 6 0.000762170 0.000442241 0.002886640 19 8 0.003180450 -0.000010711 -0.003903749 20 8 0.001987108 0.000081996 -0.001103264 21 8 0.001992692 -0.000101100 -0.001103251 22 1 0.000318028 -0.000106963 0.000078072 23 1 0.000317928 0.000109082 0.000076956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903749 RMS 0.001252047 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 = 0.000018452 at pt 22 Maximum DWI gradient std dev = 0.171940045 at pt 42 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25484 NET REACTION COORDINATE UP TO THIS POINT = 4.75813 # 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 -2.400307 -0.668762 -0.661009 2 6 0 -1.180135 -1.288329 -0.040396 3 6 0 -1.045666 -0.763904 1.397556 4 6 0 -1.042809 0.760965 1.399649 5 6 0 -1.177106 1.290080 -0.036628 6 6 0 -2.398873 0.675277 -0.658762 7 1 0 -1.893586 1.151063 2.012596 8 1 0 -0.094207 1.149751 1.853206 9 1 0 -1.898742 -1.152497 2.008252 10 1 0 -0.099168 -1.157562 1.851260 11 1 0 -1.208383 -2.405785 -0.054040 12 1 0 -3.187827 -1.311209 -1.067142 13 1 0 -3.184996 1.320785 -1.062746 14 1 0 -1.202724 2.407641 -0.046793 15 6 0 1.323907 -1.142983 -0.181946 16 6 0 0.021882 -0.773389 -0.851426 17 6 0 0.023111 0.774809 -0.850124 18 6 0 1.326265 1.141443 -0.181316 19 8 0 2.028697 -0.001586 0.213054 20 8 0 1.842849 -2.213177 0.087770 21 8 0 1.847494 2.210514 0.088451 22 1 0 -0.005595 -1.186029 -1.890454 23 1 0 -0.005030 1.189310 -1.888389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502612 0.000000 3 C 2.466130 1.536492 0.000000 4 C 2.851882 2.508424 1.524873 0.000000 5 C 2.392307 2.578413 2.508587 1.536518 0.000000 6 C 1.344042 2.392373 2.851466 2.466436 1.502580 7 H 3.273636 3.267173 2.182737 1.118795 2.175313 8 H 3.866053 3.272492 2.185170 1.121033 2.182621 9 H 2.758718 2.175271 1.118791 2.182740 3.266263 10 H 3.441753 2.182648 1.121014 2.185213 3.273686 11 H 2.192337 1.117896 2.197585 3.488399 3.696038 12 H 1.094473 2.255118 3.311062 3.870409 3.445528 13 H 2.176103 3.445597 3.869851 3.311457 2.255101 14 H 3.357934 3.696044 3.488483 2.197569 1.117901 15 C 3.784727 2.512248 2.872874 3.424588 3.492274 16 C 2.431914 1.538759 2.489512 2.924918 2.521779 17 C 2.827121 2.521904 2.926088 2.489549 1.538766 18 C 4.170645 3.493664 3.427717 2.873452 2.511950 19 O 4.563462 3.466489 3.381698 3.379887 3.465244 20 O 4.577145 3.163890 3.487040 4.346673 4.626922 21 O 5.186110 4.628719 4.351011 3.489167 3.164025 22 H 2.741121 2.193792 3.474327 3.961233 3.307601 23 H 3.270511 3.306757 3.961742 3.474429 2.193841 6 7 8 9 10 6 C 0.000000 7 H 2.760044 0.000000 8 H 3.441888 1.806424 0.000000 9 H 3.271674 2.303569 2.929289 0.000000 10 H 3.866284 2.928432 2.307320 1.806416 0.000000 11 H 3.357960 4.170330 4.185787 2.510055 2.533493 12 H 2.176086 4.150016 4.914798 3.338410 4.252116 13 H 1.094474 3.339801 4.252646 4.147601 4.914872 14 H 2.192342 2.509455 2.533988 4.169201 4.187018 15 C 4.170433 4.520058 3.377799 3.896476 2.481790 16 C 2.827686 3.946537 3.320689 3.465585 2.732536 17 C 2.431570 3.465611 2.731728 3.946941 3.323625 18 C 3.784431 3.896252 2.481348 4.522946 3.383585 19 O 4.563067 4.466682 2.919315 4.469016 2.923663 20 O 5.185815 5.383679 4.263594 4.337372 2.827657 21 O 4.576780 4.338254 2.830156 5.387928 4.270939 22 H 3.272507 4.925475 4.413469 4.334171 3.742992 23 H 2.739835 4.334258 3.742866 4.924836 4.416066 11 12 13 14 15 11 H 0.000000 12 H 2.478441 0.000000 13 H 4.337258 2.632000 0.000000 14 H 4.813435 4.337233 2.478471 0.000000 15 C 2.832582 4.600828 5.213076 4.359938 0.000000 16 C 2.194105 3.261598 3.835921 3.502291 1.509991 17 C 3.502357 3.835191 3.261173 2.194118 2.411733 18 C 4.361590 5.213177 4.600060 2.831455 2.284428 19 O 4.041064 5.528665 5.528012 4.039056 1.398406 20 O 3.060592 5.239759 6.252343 5.535845 1.219575 21 O 5.537951 6.252391 5.238590 3.059572 3.404879 22 H 2.511358 3.289394 4.132530 4.212679 2.165278 23 H 4.211603 4.130041 3.288033 2.512026 3.180819 16 17 18 19 20 16 C 0.000000 17 C 1.548198 0.000000 18 C 2.411854 1.509945 0.000000 19 O 2.399187 2.399064 1.398375 0.000000 20 O 2.504196 3.622037 3.404812 2.222919 0.000000 21 O 3.622140 2.504106 1.219576 2.223004 4.423693 22 H 1.118305 2.219909 3.179957 3.156896 2.895712 23 H 2.219955 1.118301 2.165348 3.157584 4.347042 21 22 23 21 O 0.000000 22 H 4.345861 0.000000 23 H 2.895271 2.375339 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2920911 0.9249604 0.6869095 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8666367673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.000962 0.000003 0.000250 Rot= 1.000000 0.000001 0.000086 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159128410776 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001414823 -0.000390105 0.000741190 2 6 0.000052811 0.000357311 -0.000920044 3 6 -0.002402563 -0.000056370 -0.001162625 4 6 -0.002429004 0.000084846 -0.001160937 5 6 0.000039305 -0.000344053 -0.000912231 6 6 -0.001421926 0.000376658 0.000737749 7 1 -0.000259035 0.000006608 0.000119481 8 1 -0.000208067 0.000053894 0.000030048 9 1 -0.000260748 -0.000009418 0.000124543 10 1 -0.000199870 -0.000051443 0.000030752 11 1 -0.000121138 -0.000099237 -0.000042930 12 1 0.000427232 0.000477711 0.000751027 13 1 0.000425453 -0.000483421 0.000749687 14 1 -0.000123599 0.000098837 -0.000043245 15 6 0.000499329 0.000068795 0.000999178 16 6 0.000106471 -0.000332256 0.001430253 17 6 0.000112926 0.000337641 0.001429143 18 6 0.000497697 -0.000071887 0.001011078 19 8 0.002673828 -0.000006471 -0.002381585 20 8 0.001867649 -0.000184247 -0.000365010 21 8 0.001876801 0.000166408 -0.000360437 22 1 0.000130038 -0.000254451 -0.000404796 23 1 0.000131233 0.000254651 -0.000400291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673828 RMS 0.000863860 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= -0.0021271084 Current lowest Hessian eigenvalue = 0.0000970964 Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007084 at pt 18 Maximum DWI gradient std dev = 0.207908503 at pt 59 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 5.01911 # 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 -2.406805 -0.668598 -0.658254 2 6 0 -1.183133 -1.288629 -0.043986 3 6 0 -1.060462 -0.764050 1.395598 4 6 0 -1.057776 0.761267 1.397704 5 6 0 -1.180273 1.290450 -0.040217 6 6 0 -2.405430 0.675035 -0.656031 7 1 0 -1.913684 1.150045 2.005144 8 1 0 -0.112541 1.150562 1.858009 9 1 0 -1.918522 -1.151483 2.000849 10 1 0 -0.117219 -1.158000 1.855976 11 1 0 -1.213156 -2.406803 -0.058446 12 1 0 -3.195954 -1.309505 -1.054590 13 1 0 -3.193224 1.318883 -1.050254 14 1 0 -1.207754 2.408735 -0.051254 15 6 0 1.328575 -1.143190 -0.178216 16 6 0 0.022035 -0.773981 -0.843323 17 6 0 0.023290 0.775435 -0.841998 18 6 0 1.330937 1.141608 -0.177526 19 8 0 2.042351 -0.001628 0.201791 20 8 0 1.852289 -2.212795 0.086043 21 8 0 1.856991 2.210055 0.086773 22 1 0 0.003371 -1.184251 -1.886405 23 1 0 0.003942 1.187638 -1.884258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503042 0.000000 3 C 2.457653 1.537086 0.000000 4 C 2.844531 2.509235 1.525321 0.000000 5 C 2.392534 2.579083 2.509360 1.537094 0.000000 6 C 1.343636 2.392610 2.844131 2.457933 1.502988 7 H 3.262563 3.267992 2.182498 1.119246 2.177408 8 H 3.860644 3.273134 2.185890 1.121115 2.182403 9 H 2.746349 2.177374 1.119241 2.182494 3.267109 10 H 3.435560 2.182451 1.121094 2.185921 3.274224 11 H 2.192241 1.118670 2.199135 3.490155 3.697444 12 H 1.091146 2.252377 3.295643 3.856637 3.442628 13 H 2.173063 3.442697 3.856096 3.295994 2.252323 14 H 3.357998 3.697453 3.490220 2.199118 1.118677 15 C 3.795884 2.519494 2.885850 3.435862 3.497994 16 C 2.438159 1.535002 2.486899 2.923215 2.520397 17 C 2.832729 2.520444 2.924272 2.487000 1.535140 18 C 4.180748 3.499204 3.438755 2.886513 2.519361 19 O 4.580340 3.481455 3.410852 3.409253 3.480422 20 O 4.591122 3.175654 3.506838 4.362795 4.635202 21 O 5.198237 4.636835 4.366905 3.509044 3.175968 22 H 2.753761 2.193899 3.475608 3.961874 3.306594 23 H 3.280304 3.305699 3.962258 3.475674 2.193951 6 7 8 9 10 6 C 0.000000 7 H 2.747598 0.000000 8 H 3.435675 1.807143 0.000000 9 H 3.260714 2.301537 2.929399 0.000000 10 H 3.860843 2.928586 2.308568 1.807131 0.000000 11 H 3.358027 4.171368 4.187958 2.512780 2.534876 12 H 2.173057 4.129839 4.903325 3.315496 4.239452 13 H 1.091133 3.316803 4.239922 4.127566 4.903359 14 H 2.192236 2.512252 2.535306 4.170308 4.189080 15 C 4.180555 4.531912 3.388853 3.910503 2.495691 16 C 2.833251 3.944953 3.319514 3.463753 2.730032 17 C 2.437897 3.463873 2.729324 3.945304 3.322195 18 C 3.795668 3.910458 2.495419 4.534596 3.394183 19 O 4.580010 4.497627 2.951976 4.499699 2.955887 20 O 5.197923 5.401314 4.279321 4.360261 2.850301 21 O 4.590891 4.361394 2.852869 5.405379 4.286185 22 H 3.282238 4.926275 4.414230 4.336530 3.744415 23 H 2.752522 4.336605 3.744263 4.925587 4.416565 11 12 13 14 15 11 H 0.000000 12 H 2.475449 0.000000 13 H 4.334176 2.628393 0.000000 14 H 4.815546 4.334159 2.475454 0.000000 15 C 2.841031 4.611621 5.221965 4.366377 0.000000 16 C 2.192677 3.269078 3.841978 3.502775 1.511863 17 C 3.502769 3.841315 3.268741 2.192809 2.413607 18 C 4.367815 5.222062 4.610978 2.840159 2.284799 19 O 4.055973 5.543363 5.542799 4.054264 1.398944 20 O 3.074975 5.253734 6.262677 5.544479 1.219903 21 O 5.546374 6.262768 5.252779 3.074278 3.404951 22 H 2.513166 3.308063 4.145244 4.212381 2.162351 23 H 4.211285 4.142874 3.306760 2.513799 3.177733 16 17 18 19 20 16 C 0.000000 17 C 1.549418 0.000000 18 C 2.413709 1.511803 0.000000 19 O 2.402181 2.402068 1.398920 0.000000 20 O 2.506738 3.624364 3.404892 2.222337 0.000000 21 O 3.624447 2.506633 1.219904 2.222415 4.422853 22 H 1.121021 2.220710 3.176841 3.149063 2.892568 23 H 2.220770 1.120977 2.162398 3.149771 4.342972 21 22 23 21 O 0.000000 22 H 4.341734 0.000000 23 H 2.892073 2.371890 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2945144 0.9190548 0.6829958 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4708128230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.001192 0.000005 0.000263 Rot= 1.000000 0.000001 0.000198 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159499791114 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000773753 0.000155119 0.000400065 2 6 -0.001101491 -0.000360688 0.001093547 3 6 -0.001626427 -0.000169830 -0.000441386 4 6 -0.001645314 0.000191329 -0.000443492 5 6 -0.001037625 0.000356043 0.001070955 6 6 0.000768205 -0.000181297 0.000393634 7 1 0.000012301 0.000033375 -0.000160898 8 1 -0.000278232 -0.000046417 0.000024537 9 1 0.000010654 -0.000036790 -0.000155684 10 1 -0.000269117 0.000047148 0.000025509 11 1 0.000009133 0.000338556 -0.000039573 12 1 -0.001221293 -0.000886083 -0.000196557 13 1 -0.001228847 0.000892005 -0.000196958 14 1 0.000010148 -0.000345058 -0.000043905 15 6 0.000378179 0.000112274 0.000403949 16 6 0.001936284 0.000316217 -0.000548288 17 6 0.001867330 -0.000289446 -0.000496462 18 6 0.000376713 -0.000113621 0.000416288 19 8 0.000575169 -0.000001420 -0.002255725 20 8 0.001016498 0.000455156 -0.000319290 21 8 0.001023522 -0.000469032 -0.000310971 22 1 -0.000177157 0.000211945 0.000898935 23 1 -0.000172386 -0.000209485 0.000881768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255725 RMS 0.000720712 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 = 0.000020385 at pt -1 Maximum DWI gradient std dev = 0.536884989 at pt 59 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25853 NET REACTION COORDINATE UP TO THIS POINT = 5.27764 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406896 -0.670144 -0.653333 2 6 0 -1.186713 -1.288331 -0.042109 3 6 0 -1.072810 -0.764093 1.395652 4 6 0 -1.070265 0.761385 1.397703 5 6 0 -1.183394 1.290017 -0.038665 6 6 0 -2.405458 0.676450 -0.651165 7 1 0 -1.943175 1.151542 1.985303 8 1 0 -0.135723 1.152730 1.876927 9 1 0 -1.947333 -1.152972 1.981495 10 1 0 -0.139983 -1.159836 1.874454 11 1 0 -1.205775 -2.403679 -0.066077 12 1 0 -3.236960 -1.321511 -0.996329 13 1 0 -3.234372 1.330643 -0.991883 14 1 0 -1.200081 2.405477 -0.059282 15 6 0 1.330696 -1.143309 -0.176627 16 6 0 0.032772 -0.770632 -0.849206 17 6 0 0.033713 0.772274 -0.847633 18 6 0 1.332990 1.141754 -0.175766 19 8 0 2.044588 -0.001617 0.194521 20 8 0 1.855997 -2.211540 0.085527 21 8 0 1.860755 2.208785 0.086314 22 1 0 0.005253 -1.181667 -1.878286 23 1 0 0.006100 1.185186 -1.876299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498198 0.000000 3 C 2.446825 1.534586 0.000000 4 C 2.835949 2.507579 1.525481 0.000000 5 C 2.391026 2.578352 2.507760 1.534732 0.000000 6 C 1.346597 2.390953 2.835591 2.447002 1.498353 7 H 3.239750 3.261230 2.185151 1.122261 2.166308 8 H 3.857890 3.278118 2.187229 1.120792 2.187682 9 H 2.717838 2.166065 1.122154 2.185137 3.260804 10 H 3.430510 2.187548 1.120728 2.187191 3.278797 11 H 2.189225 1.115768 2.200585 3.489791 3.693866 12 H 1.109474 2.261670 3.273505 3.842449 3.457504 13 H 2.191457 3.457457 3.841952 3.273765 2.262032 14 H 3.356895 3.693872 3.489872 2.200613 1.115776 15 C 3.797463 2.525168 2.897017 3.445430 3.501536 16 C 2.449581 1.551310 2.502347 2.934683 2.526324 17 C 2.841636 2.526737 2.935497 2.502083 1.550431 18 C 4.183036 3.503153 3.448112 2.897606 2.524473 19 O 4.580556 3.486105 3.426697 3.425219 3.484617 20 O 4.592829 3.182246 3.519863 4.372996 4.638343 21 O 5.200784 4.640407 4.377005 3.522157 3.182232 22 H 2.753293 2.191735 3.472067 3.957814 3.302470 23 H 3.280312 3.302324 3.958459 3.472357 2.191526 6 7 8 9 10 6 C 0.000000 7 H 2.718526 0.000000 8 H 3.430713 1.810699 0.000000 9 H 3.238451 2.304522 2.934132 0.000000 10 H 3.857859 2.933643 2.312572 1.810530 0.000000 11 H 3.356898 4.170314 4.191459 2.511320 2.539433 12 H 2.191434 4.084116 4.898484 3.249459 4.225968 13 H 1.109574 3.250062 4.226506 4.082376 4.898328 14 H 2.189245 2.510950 2.539909 4.169619 4.192207 15 C 4.182769 4.545164 3.411636 3.924673 2.523906 16 C 2.842224 3.953931 3.340586 3.475610 2.756745 17 C 2.448947 3.475264 2.756208 3.954122 3.342600 18 C 3.797171 3.924739 2.524042 4.547533 3.416192 19 O 4.580160 4.520944 2.986094 4.522646 2.989314 20 O 5.200308 5.417858 4.300508 4.379563 2.879284 21 O 4.592657 4.381074 2.882268 5.421684 4.306739 22 H 3.281760 4.916051 4.423902 4.325658 3.755612 23 H 2.752340 4.325827 3.756045 4.915838 4.425903 11 12 13 14 15 11 H 0.000000 12 H 2.482372 0.000000 13 H 4.349424 2.652160 0.000000 14 H 4.809164 4.349411 2.482610 0.000000 15 C 2.834509 4.644045 5.255942 4.360330 0.000000 16 C 2.194113 3.319076 3.887152 3.497367 1.508594 17 C 3.497690 3.886303 3.318579 2.193422 2.408707 18 C 4.362047 5.255991 4.643546 2.833198 2.285064 19 O 4.050022 5.572701 5.572242 4.048010 1.396730 20 O 3.071539 5.282119 6.294421 5.538721 1.218927 21 O 5.540907 6.294586 5.281474 3.070603 3.403914 22 H 2.498800 3.362937 4.194351 4.198715 2.157293 23 H 4.198273 4.192292 3.362143 2.499107 3.172590 16 17 18 19 20 16 C 0.000000 17 C 1.542907 0.000000 18 C 2.408590 1.508655 0.000000 19 O 2.393356 2.393451 1.396703 0.000000 20 O 2.504813 3.618653 3.403878 2.220632 0.000000 21 O 3.618514 2.504776 1.218925 2.220670 4.420327 22 H 1.108473 2.209285 3.171709 3.138142 2.888331 23 H 2.209267 1.108789 2.157391 3.138827 4.336892 21 22 23 21 O 0.000000 22 H 4.335632 0.000000 23 H 2.887794 2.366854 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2960513 0.9157193 0.6811447 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.2261580458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\3rdyrdielsalder\mam exo irc j3.chk" B after Tr= -0.002571 0.000005 0.001556 Rot= 1.000000 0.000002 -0.000198 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158559422793 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011189929 -0.001244975 -0.001488366 2 6 0.008323283 0.002096323 -0.005269880 3 6 -0.002724695 -0.000508175 0.000884108 4 6 -0.002766045 0.000572368 0.000897530 5 6 0.007842633 -0.002013003 -0.005039159 6 6 -0.011199432 0.001325403 -0.001497555 7 1 0.001608690 -0.000846712 0.000149775 8 1 -0.000302386 -0.000053960 -0.000685929 9 1 0.001551528 0.000825609 0.000200420 10 1 -0.000259947 0.000043975 -0.000664688 11 1 -0.000351497 -0.001276118 0.000488063 12 1 0.008766092 0.006654610 0.001355145 13 1 0.008823606 -0.006701916 0.001349422 14 1 -0.000363898 0.001299161 0.000505401 15 6 0.000475206 0.000299115 -0.001674341 16 6 -0.008566773 -0.002352253 0.010945758 17 6 -0.008080581 0.002211601 0.010562797 18 6 0.000479005 -0.000283379 -0.001669103 19 8 0.004505206 -0.000003876 0.001416251 20 8 0.001657205 -0.001607531 0.000755830 21 8 0.001667992 0.001603087 0.000769882 22 1 0.000057409 -0.002732072 -0.006232255 23 1 0.000047328 0.002692718 -0.006059106 ------------------------------------------------------------------- Cartesian Forces: Max 0.011199432 RMS 0.004236377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000148651 at pt 19 Maximum DWI gradient std dev = 2.166677910 at pt 19 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07005 NET REACTION COORDINATE UP TO THIS POINT = 5.34768 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000210 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10922 -5.34768 2 -0.10915 -5.27764 3 -0.10872 -5.01911 4 -0.10807 -4.75813 5 -0.10696 -4.50329 6 -0.10481 -4.24378 7 -0.10102 -3.97965 8 -0.09552 -3.71458 9 -0.08859 -3.44931 10 -0.08062 -3.18398 11 -0.07198 -2.91864 12 -0.06301 -2.65329 13 -0.05397 -2.38794 14 -0.04508 -2.12260 15 -0.03652 -1.85726 16 -0.02841 -1.59193 17 -0.02089 -1.32660 18 -0.01411 -1.06129 19 -0.00830 -0.79599 20 -0.00378 -0.53069 21 -0.00094 -0.26539 22 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 21 Total number of gradient calculations: 22 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406896 -0.670144 -0.653333 2 6 0 -1.186713 -1.288331 -0.042109 3 6 0 -1.072810 -0.764093 1.395652 4 6 0 -1.070265 0.761385 1.397703 5 6 0 -1.183394 1.290017 -0.038665 6 6 0 -2.405458 0.676450 -0.651165 7 1 0 -1.943175 1.151542 1.985303 8 1 0 -0.135723 1.152730 1.876927 9 1 0 -1.947333 -1.152972 1.981495 10 1 0 -0.139983 -1.159836 1.874454 11 1 0 -1.205775 -2.403679 -0.066077 12 1 0 -3.236960 -1.321511 -0.996329 13 1 0 -3.234372 1.330643 -0.991883 14 1 0 -1.200081 2.405477 -0.059282 15 6 0 1.330696 -1.143309 -0.176627 16 6 0 0.032772 -0.770632 -0.849206 17 6 0 0.033713 0.772274 -0.847633 18 6 0 1.332990 1.141754 -0.175766 19 8 0 2.044588 -0.001617 0.194521 20 8 0 1.855997 -2.211540 0.085527 21 8 0 1.860755 2.208785 0.086314 22 1 0 0.005253 -1.181667 -1.878286 23 1 0 0.006100 1.185186 -1.876299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498198 0.000000 3 C 2.446825 1.534586 0.000000 4 C 2.835949 2.507579 1.525481 0.000000 5 C 2.391026 2.578352 2.507760 1.534732 0.000000 6 C 1.346597 2.390953 2.835591 2.447002 1.498353 7 H 3.239750 3.261230 2.185151 1.122261 2.166308 8 H 3.857890 3.278118 2.187229 1.120792 2.187682 9 H 2.717838 2.166065 1.122154 2.185137 3.260804 10 H 3.430510 2.187548 1.120728 2.187191 3.278797 11 H 2.189225 1.115768 2.200585 3.489791 3.693866 12 H 1.109474 2.261670 3.273505 3.842449 3.457504 13 H 2.191457 3.457457 3.841952 3.273765 2.262032 14 H 3.356895 3.693872 3.489872 2.200613 1.115776 15 C 3.797463 2.525168 2.897017 3.445430 3.501536 16 C 2.449581 1.551310 2.502347 2.934683 2.526324 17 C 2.841636 2.526737 2.935497 2.502083 1.550431 18 C 4.183036 3.503153 3.448112 2.897606 2.524473 19 O 4.580556 3.486105 3.426697 3.425219 3.484617 20 O 4.592829 3.182246 3.519863 4.372996 4.638343 21 O 5.200784 4.640407 4.377005 3.522157 3.182232 22 H 2.753293 2.191735 3.472067 3.957814 3.302470 23 H 3.280312 3.302324 3.958459 3.472357 2.191526 6 7 8 9 10 6 C 0.000000 7 H 2.718526 0.000000 8 H 3.430713 1.810699 0.000000 9 H 3.238451 2.304522 2.934132 0.000000 10 H 3.857859 2.933643 2.312572 1.810530 0.000000 11 H 3.356898 4.170314 4.191459 2.511320 2.539433 12 H 2.191434 4.084116 4.898484 3.249459 4.225968 13 H 1.109574 3.250062 4.226506 4.082376 4.898328 14 H 2.189245 2.510950 2.539909 4.169619 4.192207 15 C 4.182769 4.545164 3.411636 3.924673 2.523906 16 C 2.842224 3.953931 3.340586 3.475610 2.756745 17 C 2.448947 3.475264 2.756208 3.954122 3.342600 18 C 3.797171 3.924739 2.524042 4.547533 3.416192 19 O 4.580160 4.520944 2.986094 4.522646 2.989314 20 O 5.200308 5.417858 4.300508 4.379563 2.879284 21 O 4.592657 4.381074 2.882268 5.421684 4.306739 22 H 3.281760 4.916051 4.423902 4.325658 3.755612 23 H 2.752340 4.325827 3.756045 4.915838 4.425903 11 12 13 14 15 11 H 0.000000 12 H 2.482372 0.000000 13 H 4.349424 2.652160 0.000000 14 H 4.809164 4.349411 2.482610 0.000000 15 C 2.834509 4.644045 5.255942 4.360330 0.000000 16 C 2.194113 3.319076 3.887152 3.497367 1.508594 17 C 3.497690 3.886303 3.318579 2.193422 2.408707 18 C 4.362047 5.255991 4.643546 2.833198 2.285064 19 O 4.050022 5.572701 5.572242 4.048010 1.396730 20 O 3.071539 5.282119 6.294421 5.538721 1.218927 21 O 5.540907 6.294586 5.281474 3.070603 3.403914 22 H 2.498800 3.362937 4.194351 4.198715 2.157293 23 H 4.198273 4.192292 3.362143 2.499107 3.172590 16 17 18 19 20 16 C 0.000000 17 C 1.542907 0.000000 18 C 2.408590 1.508655 0.000000 19 O 2.393356 2.393451 1.396703 0.000000 20 O 2.504813 3.618653 3.403878 2.220632 0.000000 21 O 3.618514 2.504776 1.218925 2.220670 4.420327 22 H 1.108473 2.209285 3.171709 3.138142 2.888331 23 H 2.209267 1.108789 2.157391 3.138827 4.336892 21 22 23 21 O 0.000000 22 H 4.335632 0.000000 23 H 2.887794 2.366854 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2960513 0.9157193 0.6811447 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59525 -1.48112 -1.45501 -1.37505 -1.21714 Alpha occ. eigenvalues -- -1.20946 -1.17676 -0.97554 -0.89868 -0.87264 Alpha occ. eigenvalues -- -0.84045 -0.79678 -0.69200 -0.67878 -0.66697 Alpha occ. eigenvalues -- -0.65983 -0.63064 -0.59794 -0.58545 -0.56807 Alpha occ. eigenvalues -- -0.55337 -0.54987 -0.53073 -0.51701 -0.51233 Alpha occ. eigenvalues -- -0.50704 -0.48697 -0.46017 -0.44797 -0.44258 Alpha occ. eigenvalues -- -0.43069 -0.43008 -0.41789 -0.38638 Alpha virt. eigenvalues -- 0.00604 0.02012 0.03540 0.05576 0.08019 Alpha virt. eigenvalues -- 0.09067 0.09177 0.10238 0.11297 0.11985 Alpha virt. eigenvalues -- 0.12427 0.12523 0.12892 0.13238 0.13350 Alpha virt. eigenvalues -- 0.13542 0.14591 0.15015 0.15708 0.15878 Alpha virt. eigenvalues -- 0.16055 0.16530 0.16577 0.17926 0.18884 Alpha virt. eigenvalues -- 0.19330 0.22029 0.22406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066638 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165854 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165831 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.066729 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165038 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.901994 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900241 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.902006 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900206 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877625 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852999 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877614 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.693128 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.139191 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.139041 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.693194 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.250371 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.255413 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.255412 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856705 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856686 Mulliken charges: 1 1 C -0.165104 2 C -0.066638 3 C -0.165854 4 C -0.165831 5 C -0.066729 6 C -0.165038 7 H 0.098006 8 H 0.099759 9 H 0.097994 10 H 0.099794 11 H 0.122375 12 H 0.147001 13 H 0.147022 14 H 0.122386 15 C 0.306872 16 C -0.139191 17 C -0.139041 18 C 0.306806 19 O -0.250371 20 O -0.255413 21 O -0.255412 22 H 0.143295 23 H 0.143314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018103 2 C 0.055737 3 C 0.031934 4 C 0.031933 5 C 0.055657 6 C -0.018016 15 C 0.306872 16 C 0.004104 17 C 0.004272 18 C 0.306806 19 O -0.250371 20 O -0.255413 21 O -0.255412 APT charges: 1 1 C -0.165104 2 C -0.066638 3 C -0.165854 4 C -0.165831 5 C -0.066729 6 C -0.165038 7 H 0.098006 8 H 0.099759 9 H 0.097994 10 H 0.099794 11 H 0.122375 12 H 0.147001 13 H 0.147022 14 H 0.122386 15 C 0.306872 16 C -0.139191 17 C -0.139041 18 C 0.306806 19 O -0.250371 20 O -0.255413 21 O -0.255412 22 H 0.143295 23 H 0.143314 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018103 2 C 0.055737 3 C 0.031934 4 C 0.031933 5 C 0.055657 6 C -0.018016 15 C 0.306872 16 C 0.004104 17 C 0.004272 18 C 0.306806 19 O -0.250371 20 O -0.255413 21 O -0.255412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9505 Y= 0.0048 Z= -1.6652 Tot= 5.2231 N-N= 4.762261580458D+02 E-N=-8.540589797875D+02 KE=-4.741719889143D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.274 0.040 94.593 8.917 0.022 39.449 This type of calculation cannot be archived. RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 12:33:14 2013.