Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10026948/Gau-14928.inp" -scrdir="/home/scan-user-1/run/10026948/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14929. 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: ES64L-G09RevD.01 24-Apr-2013 21-Feb-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3708717.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) b3lyp/6-31g(d) geom=connectivity int=gri d=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ---------------------------- ex2 exo irc dft b3lyp 6-31gd ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.10962 -0.70393 -0.72665 C -2.10967 0.70382 -0.7267 C -1.19408 1.36453 0.07819 C 0.75851 0.69458 -0.97101 C 0.75851 -0.69464 -0.97095 C -1.194 -1.36453 0.07829 H -1.08873 2.4447 -0.0124 H -2.64936 1.24429 -1.50195 H -2.64927 -1.24449 -1.50188 H 0.50622 1.34455 -1.79223 H 0.50624 -1.34467 -1.79212 H -1.08858 -2.4447 -0.01221 C -0.79232 -0.77902 1.41673 H -1.50757 -1.1418 2.16797 H 0.18106 -1.18346 1.71536 C -0.79231 0.77915 1.41666 H -1.50748 1.14202 2.16793 H 0.1811 1.18361 1.71515 O 1.81586 -1.14793 -0.18565 O 1.81586 1.14793 -0.18573 C 2.40415 0.00002 0.41863 H 2.20011 0.00007 1.49818 H 3.48754 0.00002 0.24011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109621 -0.703934 -0.726652 2 6 0 -2.109665 0.703820 -0.726699 3 6 0 -1.194082 1.364531 0.078187 4 6 0 0.758506 0.694576 -0.971005 5 6 0 0.758509 -0.694643 -0.970946 6 6 0 -1.194001 -1.364526 0.078287 7 1 0 -1.088729 2.444702 -0.012398 8 1 0 -2.649356 1.244290 -1.501954 9 1 0 -2.649269 -1.244490 -1.501877 10 1 0 0.506224 1.344546 -1.792227 11 1 0 0.506239 -1.344673 -1.792124 12 1 0 -1.088583 -2.444698 -0.012209 13 6 0 -0.792324 -0.779023 1.416731 14 1 0 -1.507573 -1.141804 2.167970 15 1 0 0.181058 -1.183461 1.715360 16 6 0 -0.792312 0.779154 1.416657 17 1 0 -1.507484 1.142019 2.167930 18 1 0 0.181103 1.183611 1.715150 19 8 0 1.815864 -1.147925 -0.185646 20 8 0 1.815857 1.147925 -0.185734 21 6 0 2.404150 0.000024 0.418627 22 1 0 2.200105 0.000065 1.498180 23 1 0 3.487542 0.000020 0.240113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407754 0.000000 3 C 2.400943 1.386605 0.000000 4 C 3.200264 2.878572 2.315652 0.000000 5 C 2.878530 3.200278 3.025473 1.389219 0.000000 6 C 1.386603 2.400937 2.729057 3.025425 2.315584 7 H 3.386191 2.140842 1.089070 2.719218 3.766509 8 H 2.165175 1.088299 2.151540 3.492509 3.956637 9 H 1.088299 2.165176 3.379521 3.956606 3.492445 10 H 3.489178 2.896335 2.527823 1.077271 2.212791 11 H 2.896291 3.489184 3.705259 2.212784 1.077271 12 H 2.140843 3.386188 3.811762 3.766440 2.719121 13 C 2.516943 2.920360 2.558893 3.205909 2.848369 14 H 2.988817 3.485391 3.278290 4.284924 3.897162 15 H 3.382393 3.843552 3.326200 3.328217 2.790812 16 C 2.920381 2.516956 1.515120 2.848354 3.205896 17 H 3.485501 2.988899 2.124796 3.897157 4.284926 18 H 3.843519 3.382373 2.145580 2.790695 3.328115 19 O 3.987386 4.373954 3.929608 2.264863 1.392896 20 O 4.373940 3.987430 3.029242 1.392899 2.264862 21 C 4.709708 4.709737 3.863296 2.263100 2.263097 22 H 4.900942 4.900967 3.924112 2.942351 2.942346 23 H 5.723497 5.723529 4.879110 3.065429 3.065427 6 7 8 9 10 6 C 0.000000 7 H 3.811761 0.000000 8 H 3.379518 2.468871 0.000000 9 H 2.151542 4.273637 2.488780 0.000000 10 H 3.705220 2.630971 3.170488 4.092010 0.000000 11 H 2.527775 4.480035 4.092030 3.170412 2.689219 12 H 1.089070 4.889400 4.273638 2.468876 4.479983 13 C 1.515121 3.538738 4.007628 3.490441 4.061180 14 H 2.124784 4.218111 4.523876 3.844710 5.091215 15 H 2.145595 4.214389 4.925071 4.285451 4.335864 16 C 2.558897 2.214523 3.490452 4.007651 3.507535 17 H 3.278360 2.574135 3.844786 4.524001 4.447345 18 H 3.326144 2.487418 4.285433 4.925032 3.526088 19 O 3.029169 4.623164 5.233885 4.656093 3.241708 20 O 3.929550 3.185639 4.656162 5.233854 2.081975 21 C 3.863226 4.285141 5.547500 5.547449 3.209009 22 H 3.924049 4.367439 5.836623 5.836582 3.937466 23 H 4.879039 5.194467 6.499579 6.499522 3.850508 11 12 13 14 15 11 H 0.000000 12 H 2.630895 0.000000 13 C 3.507560 2.214523 0.000000 14 H 4.447352 2.574153 1.098886 0.000000 15 H 3.526213 2.487409 1.095546 1.748733 0.000000 16 C 4.061176 3.538737 1.558177 2.183151 2.211002 17 H 5.091242 4.218178 2.183153 2.283823 2.909270 18 H 4.335770 4.214321 2.211006 2.909335 2.367072 19 O 2.081970 3.185516 3.083236 4.072441 2.507524 20 O 3.241702 4.623075 3.617130 4.672041 3.423753 21 C 3.209002 4.285028 3.438106 4.434586 2.832718 22 H 3.937461 4.367334 3.093258 3.936923 2.350415 23 H 3.850500 5.194346 4.506505 5.474630 3.809175 16 17 18 19 20 16 C 0.000000 17 H 1.098887 0.000000 18 H 1.095546 1.748733 0.000000 19 O 3.617125 4.672024 3.423672 0.000000 20 O 3.083212 4.072391 2.507400 2.295850 0.000000 21 C 3.438092 4.434534 2.832629 1.424434 1.424436 22 H 3.093248 3.936857 2.350367 2.073835 2.073836 23 H 4.506490 5.474571 3.809089 2.072090 2.072091 21 22 23 21 C 0.000000 22 H 1.098667 0.000000 23 H 1.098001 1.800063 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9100706 1.0127403 0.9486783 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5332126647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-01 1.41D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-02 5.03D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-07 9.14D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.46D-10 4.17D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.28D-13 9.29D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 388 with 72 vectors. 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906240 0.509928 -0.043944 -0.022836 -0.016898 0.553414 2 C 0.509928 4.906220 0.553424 -0.016892 -0.022833 -0.043944 3 C -0.043944 0.553424 4.999261 0.109654 -0.006324 -0.022710 4 C -0.022836 -0.016892 0.109654 4.923718 0.490224 -0.006324 5 C -0.016898 -0.022833 -0.006324 0.490224 4.923715 0.109660 6 C 0.553414 -0.043944 -0.022710 -0.006324 0.109660 4.999274 7 H 0.007379 -0.042416 0.361913 -0.008901 0.001099 0.000137 8 H -0.051751 0.367130 -0.052127 0.000631 -0.000074 0.006077 9 H 0.367131 -0.051751 0.006077 -0.000074 0.000631 -0.052127 10 H 0.002106 -0.004214 -0.018625 0.381029 -0.042178 0.001041 11 H -0.004214 0.002106 0.001041 -0.042179 0.381030 -0.018628 12 H -0.042416 0.007379 0.000137 0.001100 -0.008903 0.361914 13 C -0.023518 -0.031230 -0.033024 -0.014421 -0.004122 0.374476 14 H -0.005864 0.001688 0.002384 0.000341 0.002064 -0.039435 15 H 0.003493 0.001074 0.001389 0.000553 -0.010506 -0.033814 16 C -0.031231 -0.023519 0.374477 -0.004119 -0.014420 -0.033022 17 H 0.001688 -0.005862 -0.039434 0.002064 0.000341 0.002384 18 H 0.001074 0.003493 -0.033817 -0.010510 0.000553 0.001388 19 O 0.000580 0.000474 -0.000388 -0.039175 0.230646 -0.010797 20 O 0.000474 0.000580 -0.010796 0.230646 -0.039175 -0.000389 21 C -0.000126 -0.000126 0.000261 -0.058175 -0.058175 0.000261 22 H -0.000062 -0.000062 0.000714 0.004887 0.004887 0.000714 23 H 0.000006 0.000006 -0.000074 0.003982 0.003982 -0.000074 7 8 9 10 11 12 1 C 0.007379 -0.051751 0.367131 0.002106 -0.004214 -0.042416 2 C -0.042416 0.367130 -0.051751 -0.004214 0.002106 0.007379 3 C 0.361913 -0.052127 0.006077 -0.018625 0.001041 0.000137 4 C -0.008901 0.000631 -0.000074 0.381029 -0.042179 0.001100 5 C 0.001099 -0.000074 0.000631 -0.042178 0.381030 -0.008903 6 C 0.000137 0.006077 -0.052127 0.001041 -0.018628 0.361914 7 H 0.613634 -0.007995 -0.000145 -0.000380 -0.000034 -0.000004 8 H -0.007995 0.624220 -0.007408 0.000298 0.000020 -0.000145 9 H -0.000145 -0.007408 0.624219 0.000020 0.000298 -0.007995 10 H -0.000380 0.000298 0.000020 0.540697 -0.000191 -0.000034 11 H -0.000034 0.000020 0.000298 -0.000191 0.540701 -0.000380 12 H -0.000004 -0.000145 -0.007995 -0.000034 -0.000380 0.613633 13 C 0.005215 -0.000156 0.005698 0.000286 0.000461 -0.051200 14 H -0.000112 -0.000001 -0.000050 0.000003 -0.000059 -0.000656 15 H -0.000156 0.000017 -0.000199 -0.000050 0.000522 -0.000666 16 C -0.051200 0.005698 -0.000156 0.000461 0.000286 0.005215 17 H -0.000657 -0.000050 -0.000001 -0.000059 0.000003 -0.000112 18 H -0.000665 -0.000199 0.000017 0.000522 -0.000050 -0.000156 19 O -0.000011 0.000001 -0.000014 0.002500 -0.036733 0.000524 20 O 0.000523 -0.000014 0.000001 -0.036732 0.002500 -0.000011 21 C -0.000038 0.000000 0.000000 0.005649 0.005649 -0.000038 22 H 0.000009 0.000000 0.000000 -0.000394 -0.000394 0.000009 23 H 0.000000 0.000000 0.000000 0.000081 0.000081 0.000000 13 14 15 16 17 18 1 C -0.023518 -0.005864 0.003493 -0.031231 0.001688 0.001074 2 C -0.031230 0.001688 0.001074 -0.023519 -0.005862 0.003493 3 C -0.033024 0.002384 0.001389 0.374477 -0.039434 -0.033817 4 C -0.014421 0.000341 0.000553 -0.004119 0.002064 -0.010510 5 C -0.004122 0.002064 -0.010506 -0.014420 0.000341 0.000553 6 C 0.374476 -0.039435 -0.033814 -0.033022 0.002384 0.001388 7 H 0.005215 -0.000112 -0.000156 -0.051200 -0.000657 -0.000665 8 H -0.000156 -0.000001 0.000017 0.005698 -0.000050 -0.000199 9 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 10 H 0.000286 0.000003 -0.000050 0.000461 -0.000059 0.000522 11 H 0.000461 -0.000059 0.000522 0.000286 0.000003 -0.000050 12 H -0.051200 -0.000656 -0.000666 0.005215 -0.000112 -0.000156 13 C 5.060581 0.375820 0.352748 0.333679 -0.034061 -0.027674 14 H 0.375820 0.602095 -0.042568 -0.034060 -0.012447 0.004405 15 H 0.352748 -0.042568 0.605942 -0.027675 0.004405 -0.012411 16 C 0.333679 -0.034060 -0.027675 5.060588 0.375819 0.352745 17 H -0.034061 -0.012447 0.004405 0.375819 0.602097 -0.042569 18 H -0.027674 0.004405 -0.012411 0.352745 -0.042569 0.605945 19 O -0.004497 0.000029 0.013078 0.000320 -0.000028 0.000124 20 O 0.000321 -0.000028 0.000124 -0.004499 0.000029 0.013082 21 C -0.000447 -0.000014 -0.000292 -0.000448 -0.000014 -0.000292 22 H 0.000522 0.000088 -0.001803 0.000523 0.000088 -0.001804 23 H 0.000065 -0.000002 0.000259 0.000065 -0.000002 0.000259 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 2 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 3 C -0.000388 -0.010796 0.000261 0.000714 -0.000074 4 C -0.039175 0.230646 -0.058175 0.004887 0.003982 5 C 0.230646 -0.039175 -0.058175 0.004887 0.003982 6 C -0.010797 -0.000389 0.000261 0.000714 -0.000074 7 H -0.000011 0.000523 -0.000038 0.000009 0.000000 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 H -0.000014 0.000001 0.000000 0.000000 0.000000 10 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 11 H -0.036733 0.002500 0.005649 -0.000394 0.000081 12 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 13 C -0.004497 0.000321 -0.000447 0.000522 0.000065 14 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 15 H 0.013078 0.000124 -0.000292 -0.001803 0.000259 16 C 0.000320 -0.004499 -0.000448 0.000523 0.000065 17 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 18 H 0.000124 0.013082 -0.000292 -0.001804 0.000259 19 O 8.190568 -0.042485 0.255655 -0.050939 -0.035475 20 O -0.042485 8.190565 0.255653 -0.050939 -0.035474 21 C 0.255655 0.255653 4.669060 0.360625 0.366221 22 H -0.050939 -0.050939 0.360625 0.665520 -0.072754 23 H -0.035475 -0.035474 0.366221 -0.072754 0.618317 Mulliken charges: 1 1 C -0.110653 2 C -0.110654 3 C -0.149469 4 C 0.074774 5 C 0.074775 6 C -0.149473 7 H 0.122803 8 H 0.115827 9 H 0.115826 10 H 0.168163 11 H 0.168164 12 H 0.122805 13 C -0.285522 14 H 0.146379 15 H 0.146537 16 C -0.285527 17 H 0.146376 18 H 0.146541 19 O -0.473957 20 O -0.473957 21 C 0.199152 22 H 0.140561 23 H 0.150529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005173 3 C -0.026666 4 C 0.242937 5 C 0.242938 6 C -0.026668 13 C 0.007394 16 C 0.007391 19 O -0.473957 20 O -0.473957 21 C 0.490242 APT charges: 1 1 C -0.405432 2 C -0.405430 3 C -0.691029 4 C -0.405207 5 C -0.405199 6 C -0.691022 7 H 0.476056 8 H 0.579678 9 H 0.579671 10 H 0.522912 11 H 0.522910 12 H 0.476044 13 C -0.855555 14 H 0.553103 15 H 0.329300 16 C -0.855539 17 H 0.553105 18 H 0.329281 19 O -0.299663 20 O -0.299661 21 C -0.600487 22 H 0.335294 23 H 0.656872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174238 2 C 0.174247 3 C -0.214974 4 C 0.117705 5 C 0.117711 6 C -0.214978 13 C 0.026848 16 C 0.026847 19 O -0.299663 20 O -0.299661 21 C 0.391678 Electronic spatial extent (au): = 1462.8794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3330 YYY= -0.0005 ZZZ= -4.5893 XYY= -4.5858 XXY= 0.0005 XXZ= 2.3229 XZZ= 4.2931 YZZ= 0.0001 YYZ= -4.6297 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3534 YYYY= -454.0212 ZZZZ= -400.8064 XXXY= 0.0006 XXXZ= 25.2437 YYYX= -0.0007 YYYZ= 0.0004 ZZZX= -1.4210 ZZZY= -0.0009 XXYY= -270.3073 XXZZ= -230.4600 YYZZ= -137.0169 XXYZ= 0.0009 YYXZ= 2.4751 ZZXY= -0.0002 N-N= 6.505332126647D+02 E-N=-2.466034977190D+03 KE= 4.958567229482D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.011 0.001 180.117 8.212 -0.001 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001055 -0.000000740 0.000001525 2 6 0.000001202 0.000001910 0.000002577 3 6 -0.000001077 -0.000003100 -0.000000577 4 6 -0.000001086 0.000002357 -0.000001055 5 6 -0.000004418 -0.000001476 -0.000001511 6 6 0.000000967 0.000000812 0.000000021 7 1 0.000000555 -0.000000122 -0.000001760 8 1 0.000000842 -0.000000143 -0.000000664 9 1 0.000000690 0.000000207 -0.000000501 10 1 -0.000001151 0.000000011 0.000000648 11 1 -0.000000831 -0.000000265 0.000000126 12 1 -0.000000137 -0.000000016 -0.000001471 13 6 0.000000023 0.000000134 0.000001682 14 1 -0.000000033 -0.000000424 0.000000880 15 1 0.000000850 -0.000001166 -0.000000927 16 6 -0.000000586 0.000000702 0.000001153 17 1 0.000000049 0.000000312 0.000000271 18 1 0.000000994 0.000001093 0.000000563 19 8 0.000002816 -0.000002456 0.000001029 20 8 0.000001040 0.000002089 0.000000059 21 6 0.000002292 0.000000118 -0.000000568 22 1 -0.000001512 0.000000048 -0.000001323 23 1 -0.000000437 0.000000117 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004418 RMS 0.000001275 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 0.2636 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 -2.132437 -0.707200 -0.706347 2 6 0 -2.132482 0.707088 -0.706394 3 6 0 -1.233645 1.368912 0.104241 4 6 0 0.751204 0.689111 -0.962570 5 6 0 0.751208 -0.689177 -0.962512 6 6 0 -1.233565 -1.368906 0.104342 7 1 0 -1.119205 2.447701 0.009108 8 1 0 -2.663258 1.244022 -1.490334 9 1 0 -2.663170 -1.244220 -1.490258 10 1 0 0.472018 1.352552 -1.763460 11 1 0 0.472034 -1.352677 -1.763357 12 1 0 -1.119057 -2.447695 0.009296 13 6 0 -0.814659 -0.779145 1.434695 14 1 0 -1.523849 -1.140846 2.192378 15 1 0 0.160548 -1.184011 1.726559 16 6 0 -0.814647 0.779277 1.434620 17 1 0 -1.523759 1.141064 2.192336 18 1 0 0.160593 1.184162 1.726348 19 8 0 1.795214 -1.148790 -0.165308 20 8 0 1.795207 1.148792 -0.165396 21 6 0 2.384036 0.000025 0.438190 22 1 0 2.179884 0.000066 1.517685 23 1 0 3.467558 0.000021 0.259647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414287 0.000000 3 C 2.403148 1.379510 0.000000 4 C 3.214144 2.895098 2.353687 0.000000 5 C 2.895057 3.214159 3.051775 1.378288 0.000000 6 C 1.379508 2.403142 2.737817 3.051728 2.353621 7 H 3.389972 2.137383 1.089005 2.745036 3.779218 8 H 2.168795 1.088386 2.145241 3.499287 3.959094 9 H 1.088386 2.168795 3.378524 3.959062 3.499223 10 H 3.484717 2.883996 2.529399 1.076811 2.210910 11 H 2.883953 3.484724 3.715415 2.210903 1.076811 12 H 2.137384 3.389970 3.819507 3.779147 2.744938 13 C 2.515109 2.920583 2.561211 3.217853 2.864722 14 H 2.993499 3.491156 3.277715 4.298640 3.915765 15 H 3.377006 3.841029 3.330632 3.329997 2.797292 16 C 2.920604 2.515122 1.514310 2.864706 3.217841 17 H 3.491265 2.993579 2.120430 3.915757 4.298642 18 H 3.840995 3.376985 2.146920 2.797173 3.329894 19 O 3.989257 4.377653 3.947843 2.259085 1.391664 20 O 4.377639 3.989301 3.048787 1.391667 2.259084 21 C 4.712607 4.712637 3.882395 2.259006 2.259003 22 H 4.903331 4.903356 3.940018 2.944074 2.944070 23 H 5.726540 5.726572 4.898911 3.057326 3.057323 6 7 8 9 10 6 C 0.000000 7 H 3.819507 0.000000 8 H 3.378520 2.466023 0.000000 9 H 2.145242 4.273430 2.488241 0.000000 10 H 3.715377 2.621705 3.149021 4.080106 0.000000 11 H 2.529354 4.485147 4.080127 3.148944 2.705229 12 H 1.089005 4.895395 4.273432 2.466029 4.485093 13 C 1.514311 3.540844 4.008280 3.491222 4.053130 14 H 2.120418 4.219961 4.533014 3.856234 5.084208 15 H 2.146935 4.216247 4.921141 4.280762 4.325667 16 C 2.561215 2.215508 3.491232 4.008302 3.494548 17 H 3.277786 2.576325 3.856309 4.533137 4.435784 18 H 3.330576 2.486629 4.280743 4.921100 3.507720 19 O 3.048715 4.632386 5.230604 4.652073 3.249869 20 O 3.947787 3.195530 4.652144 5.230572 2.084743 21 C 3.882327 4.295104 5.544539 5.544488 3.214405 22 H 3.939956 4.376152 5.835377 5.835335 3.938519 23 H 4.898840 5.205026 6.495912 6.495855 3.859477 11 12 13 14 15 11 H 0.000000 12 H 2.621628 0.000000 13 C 3.494575 2.215508 0.000000 14 H 4.435793 2.576345 1.099028 0.000000 15 H 3.507847 2.486620 1.095505 1.748155 0.000000 16 C 4.053126 3.540842 1.558422 2.182668 2.211501 17 H 5.084235 4.220028 2.182669 2.281910 2.908576 18 H 4.325574 4.216178 2.211505 2.908641 2.368173 19 O 2.084739 3.195405 3.083518 4.071231 2.500506 20 O 3.249863 4.632296 3.617821 4.670939 3.419587 21 C 3.214399 4.294990 3.439735 4.432869 2.829441 22 H 3.938514 4.376046 3.095375 3.933767 2.350188 23 H 3.859469 5.204904 4.508350 5.472766 3.806583 16 17 18 19 20 16 C 0.000000 17 H 1.099028 0.000000 18 H 1.095505 1.748155 0.000000 19 O 3.617815 4.670921 3.419505 0.000000 20 O 3.083493 4.071179 2.500382 2.297582 0.000000 21 C 3.439721 4.432817 2.829352 1.425026 1.425027 22 H 3.095365 3.933701 2.350141 2.073718 2.073718 23 H 4.508335 5.472706 3.806497 2.072942 2.072944 21 22 23 21 C 0.000000 22 H 1.098630 0.000000 23 H 1.098134 1.800212 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9050421 1.0083002 0.9447618 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8690102614 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.042086 0.000002 0.035718 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489014721 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-02 5.31D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-07 1.00D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.19D-10 4.48D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.11D-13 1.04D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269239 -0.000619175 0.000144997 2 6 -0.000267015 0.000620424 0.000146056 3 6 -0.003650991 0.001080671 0.001754988 4 6 0.003243025 -0.000420841 -0.002704682 5 6 0.003239884 0.000421609 -0.002705363 6 6 -0.003649097 -0.001083039 0.001755769 7 1 -0.000191211 0.000038365 0.000067112 8 1 0.000163837 -0.000024160 -0.000079196 9 1 0.000163711 0.000024233 -0.000079043 10 1 -0.000146230 -0.000123841 0.000477047 11 1 -0.000145909 0.000123606 0.000476494 12 1 -0.000191874 -0.000038500 0.000067386 13 6 -0.000102944 -0.000053748 -0.000185159 14 1 0.000141112 0.000027004 0.000102445 15 1 0.000012807 -0.000008957 -0.000177539 16 6 -0.000103503 0.000054610 -0.000185856 17 1 0.000141206 -0.000027093 0.000101804 18 1 0.000012934 0.000008865 -0.000176071 19 8 0.000511521 -0.000247131 0.000500256 20 8 0.000509791 0.000246792 0.000499286 21 6 0.000490837 0.000000153 0.000176806 22 1 0.000049743 0.000000042 0.000018925 23 1 0.000037604 0.000000114 0.000003538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003650991 RMS 0.001038590 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 = 0.000002957 at pt 1 Maximum DWI gradient std dev = 0.052690587 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26356 NET REACTION COORDINATE UP TO THIS POINT = 0.26356 # 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 -2.133241 -0.710239 -0.705204 2 6 0 -2.133280 0.710128 -0.705253 3 6 0 -1.250687 1.373407 0.111692 4 6 0 0.766278 0.684521 -0.973369 5 6 0 0.766276 -0.684587 -0.973312 6 6 0 -1.250610 -1.373403 0.111793 7 1 0 -1.129051 2.450996 0.012871 8 1 0 -2.655975 1.243955 -1.496679 9 1 0 -2.655898 -1.244150 -1.496599 10 1 0 0.460412 1.359791 -1.753142 11 1 0 0.460435 -1.359913 -1.753046 12 1 0 -1.128918 -2.450995 0.013066 13 6 0 -0.815005 -0.779280 1.433872 14 1 0 -1.517341 -1.140010 2.198518 15 1 0 0.162266 -1.184403 1.718118 16 6 0 -0.814998 0.779413 1.433798 17 1 0 -1.517272 1.140221 2.198465 18 1 0 0.162297 1.184558 1.717933 19 8 0 1.796931 -1.149709 -0.163668 20 8 0 1.796922 1.149712 -0.163757 21 6 0 2.386290 0.000026 0.438882 22 1 0 2.182537 0.000068 1.518424 23 1 0 3.469861 0.000024 0.259841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420367 0.000000 3 C 2.405785 1.373429 0.000000 4 C 3.228695 2.912040 2.391666 0.000000 5 C 2.911999 3.228702 3.079077 1.369108 0.000000 6 C 1.373430 2.405780 2.746810 3.079036 2.391600 7 H 3.393735 2.134198 1.088926 2.772251 3.794299 8 H 2.172224 1.088364 2.139731 3.506941 3.962953 9 H 1.088364 2.172225 3.378286 3.962932 3.506881 10 H 3.479976 2.871824 2.530939 1.075913 2.209337 11 H 2.871794 3.479985 3.725080 2.209331 1.075913 12 H 2.134200 3.393733 3.827611 3.794243 2.772165 13 C 2.513595 2.920966 2.563599 3.230786 2.881658 14 H 2.999273 3.497753 3.277684 4.313316 3.934822 15 H 3.371450 3.838165 3.334582 3.331938 2.803291 16 C 2.920986 2.513605 1.513479 2.881648 3.230774 17 H 3.497844 2.999337 2.116616 3.934818 4.313315 18 H 3.838143 3.371437 2.147603 2.803201 3.331860 19 O 3.991572 4.381651 3.966095 2.254388 1.390723 20 O 4.381639 3.991609 3.068197 1.390721 2.254387 21 C 4.715884 4.715909 3.901388 2.255533 2.255533 22 H 4.906628 4.906649 3.956259 2.946744 2.946742 23 H 5.729794 5.729821 4.918506 3.049378 3.049382 6 7 8 9 10 6 C 0.000000 7 H 3.827610 0.000000 8 H 3.378284 2.463166 0.000000 9 H 2.139735 4.273625 2.488105 0.000000 10 H 3.725041 2.614560 3.129067 4.069117 0.000000 11 H 2.530905 4.490875 4.069136 3.129009 2.719704 12 H 1.088926 4.901991 4.273627 2.463175 4.490830 13 C 1.513481 3.542958 4.008838 3.491797 4.044672 14 H 2.116610 4.221747 4.542495 3.867951 5.077020 15 H 2.147608 4.217997 4.916740 4.275514 4.314101 16 C 2.563605 2.216270 3.491804 4.008858 3.481393 17 H 3.277745 2.577919 3.868009 4.542597 4.424324 18 H 3.334540 2.485695 4.275502 4.916712 3.488257 19 O 3.068130 4.643018 5.228281 4.649012 3.257346 20 O 3.966042 3.207157 4.649071 5.228255 2.087232 21 C 3.901325 4.306549 5.542400 5.542357 3.219151 22 H 3.956201 4.386383 5.835178 5.835143 3.939252 23 H 4.918442 5.217112 6.492966 6.492917 3.867538 11 12 13 14 15 11 H 0.000000 12 H 2.614509 0.000000 13 C 3.481426 2.216272 0.000000 14 H 4.424343 2.577936 1.099129 0.000000 15 H 3.488365 2.485682 1.095436 1.747523 0.000000 16 C 4.044678 3.542959 1.558693 2.182262 2.211890 17 H 5.077049 4.221803 2.182261 2.280231 2.907827 18 H 4.314037 4.217944 2.211893 2.907879 2.368961 19 O 2.087230 3.207051 3.084082 4.069941 2.492880 20 O 3.257338 4.642941 3.618783 4.669851 3.414915 21 C 3.219145 4.306449 3.441745 4.431065 2.825880 22 H 3.939251 4.386291 3.098353 3.930827 2.350392 23 H 3.867530 5.217007 4.510626 5.470863 3.803896 16 17 18 19 20 16 C 0.000000 17 H 1.099129 0.000000 18 H 1.095436 1.747520 0.000000 19 O 3.618782 4.669839 3.414858 0.000000 20 O 3.084061 4.069897 2.492784 2.299421 0.000000 21 C 3.441736 4.431023 2.825815 1.425588 1.425590 22 H 3.098348 3.930775 2.350360 2.073671 2.073671 23 H 4.510615 5.470815 3.803832 2.073630 2.073630 21 22 23 21 C 0.000000 22 H 1.098601 0.000000 23 H 1.098264 1.800343 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8995730 1.0036560 0.9406532 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1378459147 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000082 0.000000 0.000132 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489965295 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.67D-02 5.52D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.22D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.99D-10 4.70D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.94D-13 1.13D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.20D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445158 -0.001067606 0.000311218 2 6 -0.000444722 0.001067873 0.000310820 3 6 -0.006593028 0.001858951 0.003081716 4 6 0.005891786 -0.001109196 -0.004612516 5 6 0.005892126 0.001109194 -0.004612520 6 6 -0.006594009 -0.001859079 0.003082242 7 1 -0.000359907 0.000100912 0.000141369 8 1 0.000248220 -0.000018556 -0.000170444 9 1 0.000248123 0.000018556 -0.000170431 10 1 -0.000289351 -0.000024153 0.000604059 11 1 -0.000289424 0.000023972 0.000603806 12 1 -0.000359971 -0.000100998 0.000141370 13 6 -0.000209464 -0.000080290 -0.000306254 14 1 0.000245580 0.000040609 0.000198434 15 1 0.000034242 -0.000010397 -0.000310049 16 6 -0.000210334 0.000080045 -0.000306237 17 1 0.000245303 -0.000040652 0.000198386 18 1 0.000034164 0.000010462 -0.000309868 19 8 0.000930395 -0.000451841 0.000901094 20 8 0.000930332 0.000452035 0.000901077 21 6 0.000921716 0.000000157 0.000293287 22 1 0.000099918 0.000000000 0.000030118 23 1 0.000073465 0.000000002 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.006594009 RMS 0.001853199 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 = 0.000003473 at pt 18 Maximum DWI gradient std dev = 0.033113391 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 0.52704 # 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 -2.134222 -0.713053 -0.704256 2 6 0 -2.134260 0.712943 -0.704306 3 6 0 -1.267561 1.377935 0.119295 4 6 0 0.781436 0.680508 -0.984384 5 6 0 0.781435 -0.680575 -0.984327 6 6 0 -1.267486 -1.377932 0.119398 7 1 0 -1.140117 2.454522 0.017459 8 1 0 -2.649428 1.243956 -1.502506 9 1 0 -2.649352 -1.244150 -1.502425 10 1 0 0.449507 1.366379 -1.742916 11 1 0 0.449530 -1.366501 -1.742820 12 1 0 -1.139986 -2.454521 0.017654 13 6 0 -0.815547 -0.779423 1.433116 14 1 0 -1.510473 -1.139207 2.205080 15 1 0 0.163931 -1.184696 1.709155 16 6 0 -0.815542 0.779555 1.433042 17 1 0 -1.510409 1.139416 2.205023 18 1 0 0.163957 1.184852 1.708974 19 8 0 1.798733 -1.150618 -0.161945 20 8 0 1.798724 1.150621 -0.162034 21 6 0 2.388665 0.000026 0.439566 22 1 0 2.185659 0.000068 1.519220 23 1 0 3.472234 0.000024 0.259705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425996 0.000000 3 C 2.408644 1.368101 0.000000 4 C 3.243692 2.929296 2.429588 0.000000 5 C 2.929257 3.243699 3.107061 1.361083 0.000000 6 C 1.368101 2.408639 2.755866 3.107022 2.429525 7 H 3.397447 2.131282 1.088877 2.800568 3.811138 8 H 2.175436 1.088346 2.134888 3.515217 3.967764 9 H 1.088346 2.175437 3.378557 3.967743 3.515159 10 H 3.475414 2.860339 2.533039 1.075159 2.208089 11 H 2.860312 3.475424 3.734676 2.208084 1.075160 12 H 2.131284 3.397446 3.835926 3.811082 2.800484 13 C 2.512303 2.921426 2.566054 3.244388 2.898991 14 H 3.005812 3.504867 3.278034 4.328612 3.954175 15 H 3.365785 3.835037 3.338248 3.333984 2.808967 16 C 2.921445 2.512312 1.512716 2.898982 3.244378 17 H 3.504952 3.005872 2.113322 3.954171 4.328611 18 H 3.835016 3.365771 2.147930 2.808882 3.333911 19 O 3.994208 4.385823 3.984323 2.250405 1.390017 20 O 4.385812 3.994243 3.087542 1.390015 2.250404 21 C 4.719461 4.719486 3.920357 2.252526 2.252526 22 H 4.910576 4.910596 3.972787 2.950063 2.950062 23 H 5.733240 5.733266 4.938016 3.041580 3.041583 6 7 8 9 10 6 C 0.000000 7 H 3.835925 0.000000 8 H 3.378555 2.460444 0.000000 9 H 2.134891 4.274110 2.488106 0.000000 10 H 3.734638 2.609574 3.110656 4.059018 0.000000 11 H 2.533008 4.497308 4.059036 3.110600 2.732880 12 H 1.088877 4.909044 4.274112 2.460453 4.497263 13 C 1.512718 3.545114 4.009371 3.492307 4.036336 14 H 2.113315 4.223475 4.552239 3.879904 5.070124 15 H 2.147934 4.219750 4.912037 4.269935 4.301899 16 C 2.566060 2.216921 3.492313 4.009390 3.468634 17 H 3.278092 2.579158 3.879958 4.552335 4.413503 18 H 3.338209 2.484732 4.269922 4.912010 3.468434 19 O 3.087478 4.654681 5.226588 4.646622 3.264224 20 O 3.984272 3.220118 4.646679 5.226562 2.089528 21 C 3.920296 4.319147 5.540883 5.540841 3.223427 22 H 3.972731 4.397774 5.835765 5.835730 3.939868 23 H 4.937954 5.230394 6.490570 6.490523 3.874828 11 12 13 14 15 11 H 0.000000 12 H 2.609525 0.000000 13 C 3.468667 2.216923 0.000000 14 H 4.413524 2.579176 1.099225 0.000000 15 H 3.468538 2.484719 1.095364 1.746894 0.000000 16 C 4.036343 3.545115 1.558978 2.181884 2.212214 17 H 5.070153 4.223528 2.181884 2.278623 2.907025 18 H 4.301841 4.219700 2.212216 2.907075 2.369548 19 O 2.089526 3.220013 3.084877 4.068634 2.484905 20 O 3.264217 4.654605 3.619943 4.668760 3.409927 21 C 3.223422 4.319050 3.444076 4.429240 2.822210 22 H 3.939868 4.397683 3.101976 3.928071 2.350984 23 H 3.874821 5.230291 4.513258 5.468975 3.801228 16 17 18 19 20 16 C 0.000000 17 H 1.099225 0.000000 18 H 1.095364 1.746892 0.000000 19 O 3.619943 4.668749 3.409875 0.000000 20 O 3.084857 4.068592 2.484814 2.301239 0.000000 21 C 3.444068 4.429202 2.822151 1.426120 1.426121 22 H 3.101972 3.928022 2.350957 2.073670 2.073670 23 H 4.513248 5.468931 3.801170 2.074216 2.074216 21 22 23 21 C 0.000000 22 H 1.098575 0.000000 23 H 1.098394 1.800459 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8938597 0.9988455 0.9364148 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.3589098090 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000098 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491381860 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-02 5.68D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.69D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-09 4.84D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.66D-13 1.20D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648055 -0.001317355 0.000355540 2 6 -0.000647715 0.001317660 0.000355184 3 6 -0.008723124 0.002441014 0.004126746 4 6 0.007892152 -0.001383052 -0.006105451 5 6 0.007892605 0.001382749 -0.006105892 6 6 -0.008724147 -0.002441258 0.004127402 7 1 -0.000531153 0.000154001 0.000226684 8 1 0.000283636 -0.000012338 -0.000217813 9 1 0.000283584 0.000012368 -0.000217782 10 1 -0.000359586 0.000031185 0.000674919 11 1 -0.000359579 -0.000031156 0.000674905 12 1 -0.000531212 -0.000154007 0.000226692 13 6 -0.000375308 -0.000101797 -0.000357724 14 1 0.000336657 0.000047419 0.000286298 15 1 0.000049631 -0.000008022 -0.000427768 16 6 -0.000376057 0.000101573 -0.000357764 17 1 0.000336445 -0.000047453 0.000286176 18 1 0.000049486 0.000008046 -0.000427629 19 8 0.001297311 -0.000602085 0.001241585 20 8 0.001297324 0.000602348 0.001241602 21 6 0.001301490 0.000000145 0.000371482 22 1 0.000152742 0.000000005 0.000038586 23 1 0.000102875 0.000000008 -0.000015976 ------------------------------------------------------------------- Cartesian Forces: Max 0.008724147 RMS 0.002461950 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 = 0.000003263 at pt 28 Maximum DWI gradient std dev = 0.020172622 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 0.79053 # 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 -2.135400 -0.715607 -0.703509 2 6 0 -2.135437 0.715498 -0.703559 3 6 0 -1.284271 1.382458 0.127047 4 6 0 0.796675 0.677103 -0.995600 5 6 0 0.796675 -0.677170 -0.995544 6 6 0 -1.284198 -1.382456 0.127151 7 1 0 -1.152628 2.458302 0.023012 8 1 0 -2.643767 1.244027 -1.507741 9 1 0 -2.643693 -1.244221 -1.507658 10 1 0 0.439803 1.372211 -1.733239 11 1 0 0.439827 -1.372332 -1.733144 12 1 0 -1.152498 -2.458302 0.023207 13 6 0 -0.816319 -0.779571 1.432463 14 1 0 -1.503190 -1.138479 2.212138 15 1 0 0.165539 -1.184863 1.699610 16 6 0 -0.816315 0.779703 1.432390 17 1 0 -1.503129 1.138688 2.212079 18 1 0 0.165562 1.185018 1.699430 19 8 0 1.800636 -1.151508 -0.160145 20 8 0 1.800627 1.151511 -0.160234 21 6 0 2.391207 0.000026 0.440221 22 1 0 2.189311 0.000068 1.520051 23 1 0 3.474713 0.000024 0.259186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431105 0.000000 3 C 2.411664 1.363535 0.000000 4 C 3.259144 2.946870 2.467428 0.000000 5 C 2.946833 3.259151 3.135701 1.354273 0.000000 6 C 1.363535 2.411659 2.764914 3.135664 2.467368 7 H 3.401084 2.128658 1.088850 2.830198 3.829938 8 H 2.178392 1.088325 2.130710 3.524250 3.973662 9 H 1.088325 2.178393 3.379309 3.973641 3.524194 10 H 3.471455 2.850154 2.536376 1.074544 2.207151 11 H 2.850127 3.471464 3.744555 2.207147 1.074544 12 H 2.128661 3.401082 3.844422 3.829883 2.830116 13 C 2.511263 2.921968 2.568553 3.258702 2.916754 14 H 3.013222 3.512586 3.278819 4.344571 3.973841 15 H 3.359985 3.831590 3.341563 3.336076 2.814238 16 C 2.921986 2.511271 1.512024 2.916744 3.258693 17 H 3.512667 3.013278 2.110611 3.973835 4.344570 18 H 3.831569 3.359971 2.147880 2.814155 3.336006 19 O 3.997203 4.390180 4.002514 2.247162 1.389541 20 O 4.390169 3.997238 3.106841 1.389539 2.247162 21 C 4.723390 4.723414 3.939332 2.250010 2.250010 22 H 4.915235 4.915255 3.989642 2.954033 2.954032 23 H 5.736922 5.736948 4.957471 3.033943 3.033945 6 7 8 9 10 6 C 0.000000 7 H 3.844422 0.000000 8 H 3.379306 2.457878 0.000000 9 H 2.130713 4.274915 2.488248 0.000000 10 H 3.744519 2.607652 3.094461 4.050253 0.000000 11 H 2.536348 4.504859 4.050271 3.094406 2.744543 12 H 1.088850 4.916604 4.274918 2.457886 4.504814 13 C 1.512026 3.547320 4.009902 3.492780 4.028608 14 H 2.110605 4.225163 4.562319 3.892148 5.064068 15 H 2.147884 4.221516 4.907016 4.264021 4.289323 16 C 2.568559 2.217465 3.492785 4.009920 3.456892 17 H 3.278875 2.579970 3.892198 4.562410 4.403981 18 H 3.341526 2.483799 4.264008 4.906988 3.448691 19 O 3.106779 4.667552 5.225641 4.645045 3.270420 20 O 4.002465 3.234656 4.645102 5.225616 2.091625 21 C 3.939273 4.333123 5.540132 5.540090 3.227196 22 H 3.989588 4.410510 5.837260 5.837226 3.940489 23 H 4.957411 5.245112 6.488866 6.488819 3.881151 11 12 13 14 15 11 H 0.000000 12 H 2.607603 0.000000 13 C 3.456926 2.217466 0.000000 14 H 4.404004 2.579988 1.099318 0.000000 15 H 3.448793 2.483786 1.095296 1.746280 0.000000 16 C 4.028616 3.547321 1.559274 2.181565 2.212456 17 H 5.064097 4.225214 2.181565 2.277167 2.906195 18 H 4.289269 4.221468 2.212459 2.906242 2.369881 19 O 2.091623 3.234552 3.085967 4.067329 2.476558 20 O 3.270414 4.667477 3.621349 4.667698 3.404581 21 C 3.227192 4.333027 3.446816 4.427438 2.818442 22 H 3.940489 4.410421 3.106336 3.925536 2.352011 23 H 3.881143 5.245010 4.516338 5.467150 3.798606 16 17 18 19 20 16 C 0.000000 17 H 1.099318 0.000000 18 H 1.095296 1.746278 0.000000 19 O 3.621350 4.667688 3.404533 0.000000 20 O 3.085948 4.067288 2.476471 2.303019 0.000000 21 C 3.446809 4.427401 2.818388 1.426620 1.426621 22 H 3.106333 3.925490 2.351987 2.073706 2.073706 23 H 4.516329 5.467107 3.798552 2.074705 2.074705 21 22 23 21 C 0.000000 22 H 1.098542 0.000000 23 H 1.098526 1.800566 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8878987 0.9938408 0.9320369 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.5265369088 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000109 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493132813 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-02 5.79D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.13D-07 1.14D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-09 4.89D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-12 1.25D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.44D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000848889 -0.001399118 0.000325269 2 6 -0.000848629 0.001399445 0.000324927 3 6 -0.010131476 0.002811653 0.004877469 4 6 0.009294082 -0.001395980 -0.007168199 5 6 0.009294633 0.001395634 -0.007168735 6 6 -0.010132522 -0.002811896 0.004878211 7 1 -0.000695402 0.000198859 0.000316590 8 1 0.000277267 -0.000005327 -0.000233426 9 1 0.000277231 0.000005357 -0.000233398 10 1 -0.000364304 0.000056648 0.000681998 11 1 -0.000364302 -0.000056617 0.000681995 12 1 -0.000695459 -0.000198864 0.000316601 13 6 -0.000579363 -0.000118135 -0.000343862 14 1 0.000412344 0.000049066 0.000359992 15 1 0.000056718 -0.000001481 -0.000525605 16 6 -0.000580044 0.000117902 -0.000343984 17 1 0.000412151 -0.000049083 0.000359858 18 1 0.000056577 0.000001491 -0.000525487 19 8 0.001597069 -0.000685206 0.001502173 20 8 0.001597105 0.000685498 0.001502221 21 6 0.001632058 0.000000145 0.000409786 22 1 0.000205933 0.000000003 0.000044528 23 1 0.000127221 0.000000007 -0.000038922 ------------------------------------------------------------------- Cartesian Forces: Max 0.010132522 RMS 0.002879162 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 = 0.000002849 at pt 28 Maximum DWI gradient std dev = 0.014782169 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.05403 # 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 -2.136769 -0.717890 -0.702952 2 6 0 -2.136807 0.717782 -0.703003 3 6 0 -1.300820 1.386925 0.134916 4 6 0 0.811990 0.674271 -1.006976 5 6 0 0.811992 -0.674339 -1.006920 6 6 0 -1.300748 -1.386923 0.135022 7 1 0 -1.166703 2.462331 0.029604 8 1 0 -2.639086 1.244163 -1.512349 9 1 0 -2.639012 -1.244356 -1.512266 10 1 0 0.431641 1.377238 -1.724467 11 1 0 0.431665 -1.377359 -1.724371 12 1 0 -1.166574 -2.462330 0.029799 13 6 0 -0.817345 -0.779720 1.431940 14 1 0 -1.495494 -1.137859 2.219688 15 1 0 0.167063 -1.184884 1.689482 16 6 0 -0.817342 0.779852 1.431866 17 1 0 -1.495437 1.138068 2.219625 18 1 0 0.167083 1.185040 1.689305 19 8 0 1.802641 -1.152358 -0.158283 20 8 0 1.802632 1.152361 -0.158371 21 6 0 2.393946 0.000026 0.440834 22 1 0 2.193536 0.000068 1.520898 23 1 0 3.477329 0.000024 0.258247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435672 0.000000 3 C 2.414764 1.359682 0.000000 4 C 3.275016 2.964742 2.505146 0.000000 5 C 2.964706 3.275023 3.164897 1.348610 0.000000 6 C 1.359682 2.414759 2.773848 3.164861 2.505090 7 H 3.404625 2.126327 1.088841 2.861273 3.850754 8 H 2.181077 1.088303 2.127162 3.534134 3.980709 9 H 1.088303 2.181078 3.380475 3.980686 3.534079 10 H 3.468399 2.841689 2.541421 1.074068 2.206469 11 H 2.841663 3.468408 3.754960 2.206466 1.074068 12 H 2.126329 3.404623 3.853030 3.850699 2.861192 13 C 2.510472 2.922580 2.571064 3.273703 2.934942 14 H 3.021495 3.520910 3.280046 4.361153 3.993788 15 H 3.354023 3.827785 3.344482 3.338154 2.819073 16 C 2.922596 2.510479 1.511413 2.934931 3.273695 17 H 3.520987 3.021548 2.108511 3.993780 4.361152 18 H 3.827764 3.354009 2.147468 2.818992 3.338087 19 O 4.000548 4.394700 4.020621 2.244603 1.389271 20 O 4.394689 4.000583 3.126092 1.389270 2.244602 21 C 4.727688 4.727711 3.958329 2.247964 2.247964 22 H 4.920622 4.920642 4.006849 2.958609 2.958607 23 H 5.740854 5.740880 4.976888 3.026455 3.026457 6 7 8 9 10 6 C 0.000000 7 H 3.853029 0.000000 8 H 3.380472 2.455496 0.000000 9 H 2.127165 4.276047 2.488519 0.000000 10 H 3.754925 2.609386 3.080920 4.043105 0.000000 11 H 2.541395 4.513804 4.043123 3.080866 2.754597 12 H 1.088841 4.924661 4.276050 2.455504 4.513760 13 C 1.511414 3.549576 4.010446 3.493237 4.021858 14 H 2.108505 4.226812 4.572737 3.904671 5.059241 15 H 2.147472 4.223305 4.901679 4.257791 4.276625 16 C 2.571070 2.217911 3.493242 4.010463 3.446632 17 H 3.280100 2.580297 3.904718 4.572824 4.396214 18 H 3.344446 2.482955 4.257777 4.901652 3.429398 19 O 3.126032 4.681696 5.225490 4.644353 3.275886 20 O 4.020574 3.250893 4.644410 5.225465 2.093524 21 C 3.958272 4.348594 5.540235 5.540194 3.230461 22 H 4.006797 4.424693 5.839743 5.839708 3.941226 23 H 4.976830 5.261394 6.487945 6.487898 3.886398 11 12 13 14 15 11 H 0.000000 12 H 2.609338 0.000000 13 C 3.446665 2.217913 0.000000 14 H 4.396238 2.580315 1.099407 0.000000 15 H 3.429498 2.482942 1.095238 1.745688 0.000000 16 C 4.021867 3.549577 1.559572 2.181322 2.212602 17 H 5.059269 4.226861 2.181322 2.275927 2.905351 18 H 4.276573 4.223258 2.212604 2.905397 2.369924 19 O 2.093522 3.250791 3.087393 4.066036 2.467875 20 O 3.275881 4.681622 3.623025 4.666681 3.398877 21 C 3.230457 4.348500 3.450027 4.425703 2.814630 22 H 3.941227 4.424604 3.111493 3.923281 2.353535 23 H 3.886391 5.261294 4.519932 5.465437 3.796091 16 17 18 19 20 16 C 0.000000 17 H 1.099407 0.000000 18 H 1.095238 1.745686 0.000000 19 O 3.623026 4.666671 3.398832 0.000000 20 O 3.087375 4.065997 2.467792 2.304719 0.000000 21 C 3.450020 4.425668 2.814579 1.427085 1.427086 22 H 3.111491 3.923237 2.353515 2.073772 2.073773 23 H 4.519924 5.465396 3.796040 2.075105 2.075106 21 22 23 21 C 0.000000 22 H 1.098500 0.000000 23 H 1.098662 1.800670 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8817376 0.9886359 0.9275279 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.6429566149 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000117 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495102579 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-04 2.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.48D-07 1.15D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-09 4.85D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-12 1.27D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.77D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001028885 -0.001359605 0.000254739 2 6 -0.001028677 0.001359942 0.000254416 3 6 -0.010944233 0.002987110 0.005355958 4 6 0.010181554 -0.001252973 -0.007834891 5 6 0.010182127 0.001252605 -0.007835458 6 6 -0.010945252 -0.002987340 0.005356738 7 1 -0.000844685 0.000232888 0.000404028 8 1 0.000240609 0.000001434 -0.000225209 9 1 0.000240584 -0.000001406 -0.000225184 10 1 -0.000313843 0.000059014 0.000633285 11 1 -0.000313846 -0.000058986 0.000633289 12 1 -0.000844744 -0.000232897 0.000404044 13 6 -0.000802571 -0.000127418 -0.000276667 14 1 0.000470699 0.000045834 0.000416938 15 1 0.000056077 0.000008016 -0.000601608 16 6 -0.000803191 0.000127183 -0.000276854 17 1 0.000470525 -0.000045838 0.000416799 18 1 0.000055940 -0.000008021 -0.000601508 19 8 0.001825179 -0.000704058 0.001678702 20 8 0.001825215 0.000704368 0.001678778 21 6 0.001917526 0.000000143 0.000408991 22 1 0.000256638 0.000000001 0.000047354 23 1 0.000147254 0.000000005 -0.000066681 ------------------------------------------------------------------- Cartesian Forces: Max 0.010945252 RMS 0.003133087 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 = 0.000002357 at pt 28 Maximum DWI gradient std dev = 0.011601134 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.31753 # 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 -2.138319 -0.719905 -0.702565 2 6 0 -2.138356 0.719796 -0.702616 3 6 0 -1.317209 1.391278 0.142867 4 6 0 0.827375 0.671956 -1.018456 5 6 0 0.827377 -0.672025 -1.018402 6 6 0 -1.317139 -1.391276 0.142974 7 1 0 -1.182397 2.466576 0.037266 8 1 0 -2.635446 1.244358 -1.516307 9 1 0 -2.635373 -1.244551 -1.516223 10 1 0 0.425303 1.381439 -1.716922 11 1 0 0.425327 -1.381560 -1.716827 12 1 0 -1.182269 -2.466575 0.037462 13 6 0 -0.818646 -0.779865 1.431569 14 1 0 -1.487418 -1.137380 2.227690 15 1 0 0.168466 -1.184746 1.678801 16 6 0 -0.818644 0.779996 1.431495 17 1 0 -1.487363 1.137589 2.227625 18 1 0 0.168484 1.184902 1.678626 19 8 0 1.804744 -1.153148 -0.156374 20 8 0 1.804735 1.153152 -0.156463 21 6 0 2.396911 0.000027 0.441384 22 1 0 2.198368 0.000068 1.521737 23 1 0 3.480109 0.000024 0.256853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439701 0.000000 3 C 2.417865 1.356471 0.000000 4 C 3.291262 2.982886 2.542702 0.000000 5 C 2.982851 3.291271 3.194529 1.343981 0.000000 6 C 1.356471 2.417860 2.782554 3.194493 2.542649 7 H 3.408049 2.124270 1.088849 2.893854 3.873557 8 H 2.183492 1.088281 2.124193 3.544944 3.988932 9 H 1.088281 2.183493 3.381972 3.988909 3.544890 10 H 3.466515 2.835303 2.548581 1.073724 2.205971 11 H 2.835277 3.466525 3.766102 2.205968 1.073724 12 H 2.124272 3.408047 3.861652 3.873501 2.893775 13 C 2.509912 2.923246 2.573554 3.289346 2.953537 14 H 3.030570 3.529805 3.281702 4.378291 4.013969 15 H 3.347871 3.823593 3.346972 3.340166 2.823465 16 C 2.923261 2.509919 1.510892 2.953525 3.289338 17 H 3.529878 3.030620 2.107018 4.013960 4.378289 18 H 3.823571 3.347857 2.146725 2.823385 3.340101 19 O 4.004219 4.399357 4.038593 2.242641 1.389179 20 O 4.399346 4.004254 3.145288 1.389178 2.242641 21 C 4.732360 4.732384 3.977358 2.246345 2.246345 22 H 4.926737 4.926757 4.024429 2.963720 2.963719 23 H 5.745043 5.745068 4.996283 3.019090 3.019092 6 7 8 9 10 6 C 0.000000 7 H 3.861652 0.000000 8 H 3.381969 2.453315 0.000000 9 H 2.124195 4.277491 2.488909 0.000000 10 H 3.766068 2.615224 3.070379 4.037802 0.000000 11 H 2.548556 4.524353 4.037820 3.070325 2.763000 12 H 1.088848 4.933151 4.277493 2.453323 4.524309 13 C 1.510893 3.551869 4.011011 3.493695 4.016422 14 H 2.107012 4.228415 4.583466 3.917419 5.055979 15 H 2.146728 4.225118 4.896038 4.251267 4.264061 16 C 2.573560 2.218274 3.493700 4.011027 3.438265 17 H 3.281754 2.580094 3.917463 4.583548 4.390582 18 H 3.346938 2.482263 4.251253 4.896010 3.410913 19 O 3.145229 4.697116 5.226159 4.644586 3.280594 20 O 4.038548 3.268879 4.644642 5.226134 2.095228 21 C 3.977303 4.365618 5.541257 5.541216 3.233237 22 H 4.024377 4.440370 5.843263 5.843229 3.942189 23 H 4.996226 5.279305 6.487872 6.487826 3.890493 11 12 13 14 15 11 H 0.000000 12 H 2.615177 0.000000 13 C 3.438299 2.218276 0.000000 14 H 4.390607 2.580112 1.099492 0.000000 15 H 3.411012 2.482250 1.095191 1.745129 0.000000 16 C 4.016431 3.551870 1.559861 2.181174 2.212636 17 H 5.056006 4.228463 2.181174 2.274970 2.904517 18 H 4.264012 4.225073 2.212639 2.904561 2.369648 19 O 2.095227 3.268778 3.089187 4.064768 2.458917 20 O 3.280590 4.697044 3.624986 4.665725 3.392836 21 C 3.233234 4.365525 3.453767 4.424093 2.810846 22 H 3.942190 4.440282 3.117499 3.921374 2.355622 23 H 3.890486 5.279206 4.524100 5.463901 3.793758 16 17 18 19 20 16 C 0.000000 17 H 1.099492 0.000000 18 H 1.095191 1.745127 0.000000 19 O 3.624988 4.665715 3.392794 0.000000 20 O 3.089170 4.064730 2.458836 2.306299 0.000000 21 C 3.453761 4.424059 2.810798 1.427511 1.427512 22 H 3.117498 3.921333 2.355605 2.073862 2.073862 23 H 4.524093 5.463861 3.793710 2.075430 2.075431 21 22 23 21 C 0.000000 22 H 1.098445 0.000000 23 H 1.098804 1.800775 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8754384 0.9832322 0.9229005 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 645.7130986306 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000122 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.497196133 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-02 5.86D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.68D-07 1.16D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-09 4.71D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.06D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001176086 -0.001245994 0.000171552 2 6 -0.001175981 0.001246282 0.000171197 3 6 -0.011291719 0.002996763 0.005599246 4 6 0.010652136 -0.001042349 -0.008157979 5 6 0.010652752 0.001041889 -0.008158508 6 6 -0.011292703 -0.002996955 0.005600017 7 1 -0.000972076 0.000254488 0.000482797 8 1 0.000185121 0.000007471 -0.000201035 9 1 0.000185101 -0.000007434 -0.000201010 10 1 -0.000224575 0.000048068 0.000540876 11 1 -0.000224574 -0.000048001 0.000540916 12 1 -0.000972146 -0.000254460 0.000482820 13 6 -0.001027910 -0.000129238 -0.000171868 14 1 0.000510935 0.000038470 0.000455774 15 1 0.000048489 0.000019246 -0.000655192 16 6 -0.001028474 0.000128961 -0.000172055 17 1 0.000510773 -0.000038453 0.000455638 18 1 0.000048372 -0.000019248 -0.000655109 19 8 0.001982809 -0.000668963 0.001775213 20 8 0.001982914 0.000669342 0.001775368 21 6 0.002160618 0.000000092 0.000371538 22 1 0.000302724 0.000000011 0.000046760 23 1 0.000163500 0.000000011 -0.000096957 ------------------------------------------------------------------- Cartesian Forces: Max 0.011292703 RMS 0.003255326 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 = 0.000001872 at pt 28 Maximum DWI gradient std dev = 0.009374071 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.58103 # 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 -2.140036 -0.721663 -0.702323 2 6 0 -2.140073 0.721556 -0.702374 3 6 0 -1.333441 1.395462 0.150861 4 6 0 0.842823 0.670091 -1.029982 5 6 0 0.842826 -0.670160 -1.029928 6 6 0 -1.333373 -1.395460 0.150968 7 1 0 -1.199697 2.470984 0.045987 8 1 0 -2.632880 1.244609 -1.519606 9 1 0 -2.632807 -1.244801 -1.519522 10 1 0 0.421000 1.384830 -1.710876 11 1 0 0.421023 -1.384951 -1.710780 12 1 0 -1.199570 -2.470984 0.046183 13 6 0 -0.820238 -0.780001 1.431367 14 1 0 -1.479019 -1.137076 2.236077 15 1 0 0.169702 -1.184440 1.667623 16 6 0 -0.820237 0.780132 1.431292 17 1 0 -1.478967 1.137285 2.236009 18 1 0 0.169717 1.184595 1.667448 19 8 0 1.806935 -1.153858 -0.154440 20 8 0 1.806927 1.153863 -0.154528 21 6 0 2.400129 0.000027 0.441845 22 1 0 2.203833 0.000068 1.522536 23 1 0 3.483076 0.000024 0.254964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443219 0.000000 3 C 2.420896 1.353815 0.000000 4 C 3.307838 3.001274 2.580054 0.000000 5 C 3.001240 3.307847 3.224468 1.340251 0.000000 6 C 1.353814 2.420891 2.790922 3.224434 2.580004 7 H 3.411334 2.122463 1.088869 2.927937 3.898241 8 H 2.185652 1.088261 2.121734 3.556728 3.998332 9 H 1.088261 2.185652 3.383713 3.998308 3.556675 10 H 3.466035 2.831273 2.558171 1.073500 2.205586 11 H 2.831247 3.466045 3.778167 2.205584 1.073500 12 H 2.122465 3.411333 3.870178 3.898186 2.927860 13 C 2.509562 2.923951 2.575987 3.305568 2.972511 14 H 3.040346 3.539209 3.283758 4.395901 4.034324 15 H 3.341510 3.819000 3.349014 3.342072 2.827430 16 C 2.923965 2.509568 1.510468 2.972499 3.305561 17 H 3.539279 3.040393 2.106104 4.034312 4.395899 18 H 3.818978 3.341496 2.145691 2.827351 3.342010 19 O 4.008186 4.404121 4.056379 2.241178 1.389227 20 O 4.404111 4.008220 3.164418 1.389226 2.241177 21 C 4.737410 4.737433 3.996430 2.245097 2.245096 22 H 4.933567 4.933587 4.042391 2.969280 2.969279 23 H 5.749489 5.749514 5.015668 3.011812 3.011813 6 7 8 9 10 6 C 0.000000 7 H 3.870178 0.000000 8 H 3.383711 2.451345 0.000000 9 H 2.121736 4.279215 2.489410 0.000000 10 H 3.778135 2.625444 3.063076 4.034516 0.000000 11 H 2.558148 4.536651 4.034533 3.063021 2.769782 12 H 1.088868 4.941968 4.279217 2.451352 4.536607 13 C 1.510469 3.554176 4.011603 3.494165 4.012587 14 H 2.106099 4.229966 4.594450 3.930312 5.054554 15 H 2.145694 4.226947 4.890109 4.244478 4.251888 16 C 2.575993 2.218568 3.494169 4.011617 3.432135 17 H 3.283807 2.579330 3.930353 4.594529 4.387374 18 H 3.348981 2.481780 4.244463 4.890080 3.393569 19 O 3.164361 4.713756 5.227646 4.645754 3.284547 20 O 4.056335 3.288586 4.645811 5.227622 2.096748 21 C 3.996377 4.384185 5.543235 5.543194 3.235558 22 H 4.042341 4.457537 5.847846 5.847811 3.943477 23 H 5.015613 5.298837 6.488683 6.488638 3.893395 11 12 13 14 15 11 H 0.000000 12 H 2.625396 0.000000 13 C 3.432168 2.218569 0.000000 14 H 4.387400 2.579348 1.099570 0.000000 15 H 3.393666 2.481767 1.095157 1.744610 0.000000 16 C 4.012596 3.554177 1.560133 2.181137 2.212548 17 H 5.054580 4.230012 2.181137 2.274361 2.903718 18 H 4.251840 4.226902 2.212551 2.903761 2.369034 19 O 2.096747 3.288486 3.091374 4.063539 2.449772 20 O 3.284543 4.713684 3.627242 4.664851 3.386502 21 C 3.235555 4.384093 3.458086 4.422676 2.807187 22 H 3.943478 4.457450 3.124392 3.919902 2.358346 23 H 3.893389 5.298740 4.528894 5.462618 3.791703 16 17 18 19 20 16 C 0.000000 17 H 1.099570 0.000000 18 H 1.095157 1.744609 0.000000 19 O 3.627244 4.664841 3.386462 0.000000 20 O 3.091357 4.063501 2.449694 2.307721 0.000000 21 C 3.458081 4.422642 2.807141 1.427895 1.427896 22 H 3.124391 3.919862 2.358332 2.073963 2.073963 23 H 4.528887 5.462580 3.791658 2.075694 2.075694 21 22 23 21 C 0.000000 22 H 1.098374 0.000000 23 H 1.098954 1.800889 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8690701 0.9776376 0.9181690 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 644.7436050243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000124 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.499339224 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.70D-07 1.18D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-09 4.49D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.98D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001286790 -0.001096342 0.000093853 2 6 -0.001286605 0.001096704 0.000093603 3 6 -0.011291773 0.002877435 0.005652309 4 6 0.010800014 -0.000821836 -0.008200404 5 6 0.010800463 0.000821532 -0.008200938 6 6 -0.011292620 -0.002877620 0.005653071 7 1 -0.001072520 0.000263077 0.000548164 8 1 0.000120988 0.000012543 -0.000167939 9 1 0.000120973 -0.000012532 -0.000167914 10 1 -0.000112997 0.000031597 0.000420016 11 1 -0.000113023 -0.000031615 0.000420008 12 1 -0.001072582 -0.000263126 0.000548188 13 6 -0.001242249 -0.000124200 -0.000045650 14 1 0.000533196 0.000028166 0.000476708 15 1 0.000035053 0.000030963 -0.000686750 16 6 -0.001242753 0.000124006 -0.000045947 17 1 0.000533060 -0.000028162 0.000476571 18 1 0.000034920 -0.000031004 -0.000686677 19 8 0.002076476 -0.000594279 0.001801810 20 8 0.002076441 0.000594560 0.001801890 21 6 0.002363117 0.000000152 0.000301137 22 1 0.000342912 -0.000000011 0.000042853 23 1 0.000176299 -0.000000007 -0.000127963 ------------------------------------------------------------------- Cartesian Forces: Max 0.011292620 RMS 0.003276256 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 = 0.000001441 at pt 28 Maximum DWI gradient std dev = 0.007797003 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.84453 # 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 -2.141906 -0.723187 -0.702197 2 6 0 -2.141943 0.723080 -0.702249 3 6 0 -1.349519 1.399426 0.158862 4 6 0 0.858330 0.668604 -1.041490 5 6 0 0.858333 -0.668674 -1.041437 6 6 0 -1.349452 -1.399425 0.158970 7 1 0 -1.218527 2.475483 0.055713 8 1 0 -2.631383 1.244911 -1.522256 9 1 0 -2.631310 -1.245103 -1.522172 10 1 0 0.418873 1.387463 -1.706529 11 1 0 0.418896 -1.387584 -1.706433 12 1 0 -1.218401 -2.475483 0.055910 13 6 0 -0.822135 -0.780122 1.431347 14 1 0 -1.470383 -1.136970 2.244761 15 1 0 0.170718 -1.183960 1.656032 16 6 0 -0.822134 0.780253 1.431272 17 1 0 -1.470333 1.137179 2.244690 18 1 0 0.170731 1.184115 1.655859 19 8 0 1.809207 -1.154476 -0.152499 20 8 0 1.809198 1.154481 -0.152587 21 6 0 2.403620 0.000027 0.442187 22 1 0 2.209951 0.000068 1.523262 23 1 0 3.486249 0.000024 0.252540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446267 0.000000 3 C 2.423796 1.351626 0.000000 4 C 3.324698 3.019882 2.617163 0.000000 5 C 3.019850 3.324708 3.254592 1.337278 0.000000 6 C 1.351625 2.423792 2.798851 3.254558 2.617115 7 H 3.414462 2.120877 1.088897 2.963444 3.924641 8 H 2.187577 1.088241 2.119718 3.569504 4.008879 9 H 1.088241 2.187578 3.385616 4.008854 3.569452 10 H 3.467148 2.829799 2.570416 1.073386 2.205259 11 H 2.829774 3.467158 3.791311 2.205257 1.073386 12 H 2.120879 3.414460 3.878493 3.924587 2.963369 13 C 2.509392 2.924678 2.578329 3.322302 2.991831 14 H 3.050692 3.549034 3.286165 4.413892 4.054789 15 H 3.334935 3.814013 3.350601 3.343865 2.831021 16 C 2.924692 2.509398 1.510145 2.991818 3.322296 17 H 3.549101 3.050736 2.105718 4.054776 4.413889 18 H 3.813991 3.334920 2.144417 2.830943 3.343804 19 O 4.012415 4.408971 4.073931 2.240110 1.389379 20 O 4.408960 4.012449 3.183472 1.389379 2.240109 21 C 4.742833 4.742856 4.015550 2.244151 2.244151 22 H 4.941096 4.941117 4.060742 2.975193 2.975192 23 H 5.754189 5.754214 5.035053 3.004575 3.004576 6 7 8 9 10 6 C 0.000000 7 H 3.878494 0.000000 8 H 3.385614 2.449583 0.000000 9 H 2.119720 4.281172 2.490014 0.000000 10 H 3.791280 2.640145 3.059140 4.033362 0.000000 11 H 2.570393 4.550780 4.033379 3.059086 2.775047 12 H 1.088897 4.950966 4.281174 2.449589 4.550737 13 C 1.510146 3.556467 4.012220 3.494652 4.010585 14 H 2.105713 4.231450 4.605615 3.943250 5.055169 15 H 2.144420 4.228776 4.883923 4.237462 4.240356 16 C 2.578335 2.218805 3.494655 4.012233 3.428498 17 H 3.286213 2.578000 3.943289 4.605690 4.386784 18 H 3.350568 2.481560 4.237447 4.883893 3.377659 19 O 3.183416 4.731503 5.229926 4.647838 3.287779 20 O 4.073889 3.309918 4.647895 5.229901 2.098099 21 C 4.015498 4.404224 5.546172 5.546131 3.237465 22 H 4.060693 4.476142 5.853489 5.853454 3.945171 23 H 5.034999 5.319920 6.490382 6.490336 3.895091 11 12 13 14 15 11 H 0.000000 12 H 2.640098 0.000000 13 C 3.428531 2.218806 0.000000 14 H 4.386811 2.578018 1.099640 0.000000 15 H 3.377755 2.481547 1.095137 1.744139 0.000000 16 C 4.010594 3.556468 1.560375 2.181223 2.212330 17 H 5.055194 4.231495 2.181222 2.274148 2.902973 18 H 4.240310 4.228733 2.212333 2.903014 2.368075 19 O 2.098098 3.309819 3.093973 4.062372 2.440553 20 O 3.287775 4.731433 3.629800 4.664083 3.379945 21 C 3.237462 4.404134 3.463028 4.421530 2.803765 22 H 3.945172 4.476056 3.132202 3.918963 2.361784 23 H 3.895085 5.319824 4.534356 5.461675 3.790033 16 17 18 19 20 16 C 0.000000 17 H 1.099639 0.000000 18 H 1.095137 1.744138 0.000000 19 O 3.629802 4.664073 3.379906 0.000000 20 O 3.093956 4.062334 2.440477 2.308956 0.000000 21 C 3.463023 4.421497 2.803722 1.428235 1.428236 22 H 3.132203 3.918925 2.361772 2.074064 2.074064 23 H 4.534350 5.461637 3.789991 2.075909 2.075909 21 22 23 21 C 0.000000 22 H 1.098285 0.000000 23 H 1.099114 1.801018 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8627011 0.9718636 0.9133476 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 643.7417848455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000124 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.501476250 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.76D-02 5.81D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.54D-07 1.14D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-09 4.21D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.63D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362984 -0.000937478 0.000031689 2 6 -0.001362912 0.000937739 0.000031369 3 6 -0.011042612 0.002667305 0.005561118 4 6 0.010706989 -0.000622912 -0.008027538 5 6 0.010707467 0.000622482 -0.008027958 6 6 -0.011043407 -0.002667434 0.005561804 7 1 -0.001143184 0.000259444 0.000597170 8 1 0.000056443 0.000016506 -0.000131513 9 1 0.000056427 -0.000016479 -0.000131487 10 1 0.000006783 0.000015083 0.000285760 11 1 0.000006774 -0.000015031 0.000285800 12 1 -0.001143261 -0.000259426 0.000597200 13 6 -0.001436881 -0.000113894 0.000087579 14 1 0.000538451 0.000016518 0.000481275 15 1 0.000016962 0.000042140 -0.000697495 16 6 -0.001437335 0.000113633 0.000087340 17 1 0.000538323 -0.000016491 0.000481149 18 1 0.000016862 -0.000042162 -0.000697431 19 8 0.002115836 -0.000495290 0.001771656 20 8 0.002115897 0.000495660 0.001771839 21 6 0.002526790 0.000000070 0.000203183 22 1 0.000376651 0.000000008 0.000035989 23 1 0.000185920 0.000000008 -0.000158499 ------------------------------------------------------------------- Cartesian Forces: Max 0.011043407 RMS 0.003222715 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= -0.0001279712 Current lowest Hessian eigenvalue = 0.0000965398 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001079 at pt 28 Maximum DWI gradient std dev = 0.006560867 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 2.10804 # 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 -2.143920 -0.724501 -0.702161 2 6 0 -2.143957 0.724394 -0.702213 3 6 0 -1.365443 1.403130 0.166840 4 6 0 0.873889 0.667429 -1.052924 5 6 0 0.873893 -0.667499 -1.052872 6 6 0 -1.365376 -1.403129 0.166950 7 1 0 -1.238752 2.479988 0.066357 8 1 0 -2.630913 1.245259 -1.524285 9 1 0 -2.630841 -1.245451 -1.524201 10 1 0 0.418995 1.389417 -1.704013 11 1 0 0.419017 -1.389538 -1.703916 12 1 0 -1.238628 -2.479988 0.066554 13 6 0 -0.824347 -0.780225 1.431516 14 1 0 -1.461615 -1.137071 2.253643 15 1 0 0.171456 -1.183310 1.644144 16 6 0 -0.824347 0.780356 1.431441 17 1 0 -1.461567 1.137281 2.253570 18 1 0 0.171468 1.183464 1.643971 19 8 0 1.811549 -1.154990 -0.150569 20 8 0 1.811540 1.154995 -0.150658 21 6 0 2.407403 0.000027 0.442379 22 1 0 2.216744 0.000068 1.523878 23 1 0 3.489641 0.000024 0.249538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448894 0.000000 3 C 2.426521 1.349823 0.000000 4 C 3.341807 3.038690 2.653995 0.000000 5 C 3.038659 3.341818 3.284787 1.334928 0.000000 6 C 1.349823 2.426517 2.806260 3.284755 2.653949 7 H 3.417411 2.119483 1.088931 3.000236 3.952546 8 H 2.189293 1.088223 2.118076 3.583254 4.020516 9 H 1.088223 2.189294 3.387600 4.020490 3.583202 10 H 3.469999 2.831004 2.585439 1.073364 2.204953 11 H 2.830978 3.470008 3.805657 2.204952 1.073364 12 H 2.119485 3.417409 3.886483 3.952492 3.000163 13 C 2.509374 2.925414 2.580549 3.339484 3.011464 14 H 3.061459 3.559175 3.288863 4.432176 4.075308 15 H 3.328156 3.808656 3.351740 3.345568 2.834320 16 C 2.925427 2.509379 1.509916 3.011450 3.339478 17 H 3.559239 3.061501 2.105791 4.075294 4.432174 18 H 3.808633 3.328141 2.142957 2.834243 3.345509 19 O 4.016878 4.413889 4.091211 2.239344 1.389603 20 O 4.413879 4.016913 3.202436 1.389603 2.239343 21 C 4.748626 4.748649 4.034722 2.243439 2.243439 22 H 4.949307 4.949328 4.079485 2.981365 2.981364 23 H 5.759138 5.759163 5.054441 2.997331 2.997331 6 7 8 9 10 6 C 0.000000 7 H 3.886484 0.000000 8 H 3.387598 2.448022 0.000000 9 H 2.118078 4.283303 2.490711 0.000000 10 H 3.805627 2.659264 3.058599 4.034397 0.000000 11 H 2.585418 4.566761 4.034415 3.058544 2.778955 12 H 1.088931 4.959977 4.283305 2.448028 4.566719 13 C 1.509917 3.558705 4.012858 3.495156 4.010585 14 H 2.105786 4.232848 4.616871 3.956126 5.057952 15 H 2.142960 4.230586 4.877517 4.230264 4.229699 16 C 2.580554 2.218995 3.495159 4.012870 3.427525 17 H 3.288909 2.576123 3.956163 4.616943 4.388912 18 H 3.351708 2.481645 4.230249 4.877487 3.363433 19 O 3.202381 4.750207 5.232950 4.650792 3.290350 20 O 4.091170 3.332714 4.650849 5.232926 2.099297 21 C 4.034671 4.425613 5.550045 5.550004 3.239007 22 H 4.079437 4.496090 5.860169 5.860135 3.947337 23 H 5.054389 5.342422 6.492938 6.492892 3.895592 11 12 13 14 15 11 H 0.000000 12 H 2.659217 0.000000 13 C 3.427558 2.218996 0.000000 14 H 4.388940 2.576142 1.099701 0.000000 15 H 3.363528 2.481632 1.095132 1.743717 0.000000 16 C 4.010593 3.558706 1.560581 2.181433 2.211979 17 H 5.057975 4.232892 2.181433 2.274352 2.902294 18 H 4.229654 4.230544 2.211982 2.902334 2.366775 19 O 2.099296 3.332618 3.096997 4.061300 2.431399 20 O 3.290347 4.750138 3.632665 4.663451 3.373256 21 C 3.239004 4.425524 3.468630 4.420743 2.800711 22 H 3.947338 4.496006 3.140959 3.918669 2.366020 23 H 3.895586 5.342328 4.540523 5.461168 3.788872 16 17 18 19 20 16 C 0.000000 17 H 1.099700 0.000000 18 H 1.095132 1.743716 0.000000 19 O 3.632667 4.663441 3.373220 0.000000 20 O 3.096981 4.061262 2.431325 2.309986 0.000000 21 C 3.468625 4.420711 2.800670 1.428529 1.428530 22 H 3.140960 3.918632 2.366010 2.074154 2.074155 23 H 4.540518 5.461131 3.788831 2.076087 2.076087 21 22 23 21 C 0.000000 22 H 1.098176 0.000000 23 H 1.099284 1.801168 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563937 0.9659244 0.9084490 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 642.7147919705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000121 0.000000 0.000151 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.503567217 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-02 5.75D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.60D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.23D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-09 3.92D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.15D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001410147 -0.000785637 -0.000010941 2 6 -0.001410009 0.000785942 -0.000011173 3 6 -0.010622107 0.002401091 0.005367363 4 6 0.010441118 -0.000457594 -0.007700439 5 6 0.010441436 0.000457307 -0.007700840 6 6 -0.010622773 -0.002401207 0.005368003 7 1 -0.001183534 0.000245096 0.000628594 8 1 -0.000002608 0.000019222 -0.000095886 9 1 -0.000002623 -0.000019215 -0.000095858 10 1 0.000123820 0.000001530 0.000151212 11 1 0.000123788 -0.000001552 0.000151217 12 1 -0.001183602 -0.000245136 0.000628623 13 6 -0.001607272 -0.000100017 0.000217117 14 1 0.000528255 0.000005056 0.000472011 15 1 -0.000004395 0.000051883 -0.000689552 16 6 -0.001607678 0.000099830 0.000216822 17 1 0.000528146 -0.000005044 0.000471890 18 1 -0.000004506 -0.000051935 -0.000689491 19 8 0.002112310 -0.000386298 0.001699207 20 8 0.002112259 0.000386577 0.001699313 21 6 0.002653591 0.000000116 0.000083858 22 1 0.000403996 -0.000000009 0.000026699 23 1 0.000192532 -0.000000008 -0.000187751 ------------------------------------------------------------------- Cartesian Forces: Max 0.010622773 RMS 0.003117109 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 = 0.000000796 at pt 33 Maximum DWI gradient std dev = 0.005544298 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 2.37154 # 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 -2.146072 -0.725628 -0.702184 2 6 0 -2.146108 0.725522 -0.702237 3 6 0 -1.381208 1.406544 0.174772 4 6 0 0.889499 0.666506 -1.064237 5 6 0 0.889503 -0.666577 -1.064185 6 6 0 -1.381143 -1.406543 0.174883 7 1 0 -1.260189 2.484411 0.077800 8 1 0 -2.631399 1.245647 -1.525739 9 1 0 -2.631327 -1.245839 -1.525654 10 1 0 0.421375 1.390792 -1.703379 11 1 0 0.421397 -1.390914 -1.703282 12 1 0 -1.260066 -2.484411 0.077998 13 6 0 -0.826886 -0.780307 1.431879 14 1 0 -1.452842 -1.137376 2.262623 15 1 0 0.171857 -1.182500 1.632089 16 6 0 -0.826887 0.780437 1.431803 17 1 0 -1.452795 1.137585 2.262549 18 1 0 0.171866 1.182653 1.631918 19 8 0 1.813955 -1.155398 -0.148666 20 8 0 1.813946 1.155404 -0.148754 21 6 0 2.411492 0.000027 0.442386 22 1 0 2.224230 0.000068 1.524346 23 1 0 3.493261 0.000024 0.245910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451150 0.000000 3 C 2.429039 1.348336 0.000000 4 C 3.359138 3.057684 2.690522 0.000000 5 C 3.057654 3.359149 3.314962 1.333083 0.000000 6 C 1.348335 2.429035 2.813087 3.314930 2.690478 7 H 3.420163 2.118255 1.088966 3.038122 3.981712 8 H 2.190825 1.088207 2.116744 3.597931 4.033161 9 H 1.088207 2.190825 3.389599 4.033135 3.597880 10 H 3.474681 2.834932 2.603269 1.073421 2.204650 11 H 2.834906 3.474690 3.821288 2.204649 1.073421 12 H 2.118256 3.420162 3.894044 3.981659 3.038051 13 C 2.509475 2.926143 2.582616 3.357058 3.031379 14 H 3.072489 3.569510 3.291775 4.450679 4.095837 15 H 3.321198 3.802971 3.352452 3.347239 2.837444 16 C 2.926155 2.509480 1.509771 3.031365 3.357052 17 H 3.569571 3.072529 2.106246 4.095822 4.450676 18 H 3.802947 3.321183 2.141364 2.837367 3.347181 19 O 4.021554 4.418868 4.108190 2.238800 1.389868 20 O 4.418858 4.021588 3.221297 1.389868 2.238799 21 C 4.754787 4.754810 4.053946 2.242893 2.242893 22 H 4.958186 4.958207 4.098623 2.987710 2.987709 23 H 5.764332 5.764357 5.073835 2.990027 2.990027 6 7 8 9 10 6 C 0.000000 7 H 3.894044 0.000000 8 H 3.389597 2.446649 0.000000 9 H 2.116745 4.285539 2.491486 0.000000 10 H 3.821260 2.682584 3.061381 4.037623 0.000000 11 H 2.603247 4.584553 4.037640 3.061326 2.781706 12 H 1.088966 4.968823 4.285541 2.446654 4.584512 13 C 1.509772 3.560852 4.013510 3.495672 4.012688 14 H 2.106241 4.234136 4.628119 3.968833 5.062953 15 H 2.141367 4.232352 4.870936 4.222936 4.220123 16 C 2.582621 2.219145 3.495675 4.013521 3.429294 17 H 3.291819 2.573745 3.968868 4.628188 4.393769 18 H 3.352421 2.482064 4.222921 4.870906 3.351087 19 O 3.221243 4.769682 5.236652 4.654546 3.292339 20 O 4.108151 3.356769 4.654603 5.236627 2.100362 21 C 4.053896 4.448183 5.554803 5.554762 3.240232 22 H 4.098575 4.517260 5.867847 5.867812 3.950015 23 H 5.073784 5.366165 6.496289 6.496244 3.894926 11 12 13 14 15 11 H 0.000000 12 H 2.682538 0.000000 13 C 3.429327 2.219146 0.000000 14 H 4.393798 2.573763 1.099752 0.000000 15 H 3.351180 2.482051 1.095140 1.743346 0.000000 16 C 4.012696 3.560852 1.560744 2.181762 2.211498 17 H 5.062975 4.234179 2.181762 2.274961 2.901684 18 H 4.220079 4.232311 2.211500 2.901723 2.365153 19 O 2.100361 3.356673 3.100461 4.060370 2.422460 20 O 3.292337 4.769614 3.635845 4.662991 3.366549 21 C 3.240230 4.448095 3.474926 4.420409 2.798165 22 H 3.950016 4.517176 3.150690 3.919144 2.371141 23 H 3.894921 5.366072 4.547429 5.461203 3.788348 16 17 18 19 20 16 C 0.000000 17 H 1.099752 0.000000 18 H 1.095140 1.743345 0.000000 19 O 3.635847 4.662980 3.366514 0.000000 20 O 3.100445 4.060332 2.422388 2.310802 0.000000 21 C 3.474922 4.420378 2.798126 1.428776 1.428777 22 H 3.150691 3.919107 2.371134 2.074223 2.074223 23 H 4.547423 5.461167 3.788309 2.076237 2.076237 21 22 23 21 C 0.000000 22 H 1.098046 0.000000 23 H 1.099467 1.801343 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8502010 0.9598347 0.9034835 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 641.6691101531 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000117 0.000000 0.000129 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.505584481 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-02 5.69D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.63D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.81D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-09 3.65D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.53D-13 1.58D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.48D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001434697 -0.000649476 -0.000033372 2 6 -0.001434584 0.000649734 -0.000033607 3 6 -0.010088636 0.002107760 0.005105161 4 6 0.010055746 -0.000327110 -0.007271955 5 6 0.010056010 0.000326816 -0.007272276 6 6 -0.010089231 -0.002107843 0.005105723 7 1 -0.001194953 0.000222540 0.000642675 8 1 -0.000052510 0.000020698 -0.000063742 9 1 -0.000052527 -0.000020689 -0.000063713 10 1 0.000230369 -0.000007716 0.000026415 11 1 0.000230340 0.000007706 0.000026430 12 1 -0.001195024 -0.000222563 0.000642705 13 6 -0.001752299 -0.000084535 0.000336074 14 1 0.000504747 -0.000004955 0.000451941 15 1 -0.000027628 0.000059657 -0.000665867 16 6 -0.001752666 0.000084345 0.000335808 17 1 0.000504647 0.000004972 0.000451830 18 1 -0.000027724 -0.000059705 -0.000665807 19 8 0.002076508 -0.000278449 0.001597682 20 8 0.002076463 0.000278731 0.001597802 21 6 0.002745954 0.000000089 -0.000050306 22 1 0.000425392 -0.000000004 0.000015612 23 1 0.000196304 -0.000000005 -0.000215211 ------------------------------------------------------------------- Cartesian Forces: Max 0.010089231 RMS 0.002977128 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 = 0.000000574 at pt 33 Maximum DWI gradient std dev = 0.004753532 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.63505 # 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 -2.148359 -0.726595 -0.702240 2 6 0 -2.148395 0.726489 -0.702293 3 6 0 -1.396810 1.409647 0.182640 4 6 0 0.905156 0.665787 -1.075390 5 6 0 0.905161 -0.665858 -1.075339 6 6 0 -1.396746 -1.409647 0.182751 7 1 0 -1.282619 2.488665 0.089902 8 1 0 -2.632743 1.246065 -1.526676 9 1 0 -2.632670 -1.246256 -1.526590 10 1 0 0.425960 1.391698 -1.704606 11 1 0 0.425981 -1.391819 -1.704509 12 1 0 -1.282497 -2.488666 0.090100 13 6 0 -0.829764 -0.780365 1.432435 14 1 0 -1.444197 -1.137865 2.271609 15 1 0 0.171860 -1.181543 1.620009 16 6 0 -0.829765 0.780495 1.432359 17 1 0 -1.444152 1.138075 2.271532 18 1 0 0.171868 1.181695 1.619839 19 8 0 1.816420 -1.155700 -0.146803 20 8 0 1.816411 1.155706 -0.146891 21 6 0 2.415900 0.000027 0.442175 22 1 0 2.232433 0.000068 1.524631 23 1 0 3.497114 0.000024 0.241604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453084 0.000000 3 C 2.431331 1.347105 0.000000 4 C 3.376673 3.076859 2.726723 0.000000 5 C 3.076829 3.376684 3.345042 1.331645 0.000000 6 C 1.347104 2.431328 2.819294 3.345010 2.726681 7 H 3.422703 2.117170 1.088999 3.076874 4.011880 8 H 2.192193 1.088191 2.115667 3.613462 4.046716 9 H 1.088191 2.192193 3.391554 4.046690 3.613411 10 H 3.481239 2.841556 2.623835 1.073540 2.204347 11 H 2.841530 3.481247 3.838244 2.204346 1.073540 12 H 2.117171 3.422702 3.901087 4.011828 3.076805 13 C 2.509665 2.926852 2.584509 3.374980 3.051558 14 H 3.083628 3.579916 3.294823 4.469343 4.116350 15 H 3.314096 3.797006 3.352764 3.348959 2.840521 16 C 2.926862 2.509670 1.509693 3.051543 3.374975 17 H 3.579975 3.083666 2.107003 4.116332 4.469339 18 H 3.796982 3.314081 2.139686 2.840445 3.348903 19 O 4.026427 4.423909 4.124851 2.238413 1.390151 20 O 4.423898 4.026461 3.240042 1.390151 2.238412 21 C 4.761315 4.761338 4.073223 2.242451 2.242451 22 H 4.967728 4.967749 4.118162 2.994153 2.994152 23 H 5.769764 5.769789 5.093232 2.982610 2.982609 6 7 8 9 10 6 C 0.000000 7 H 3.901088 0.000000 8 H 3.391553 2.445447 0.000000 9 H 2.115668 4.287811 2.492321 0.000000 10 H 3.838217 2.709768 3.067333 4.042983 0.000000 11 H 2.623814 4.604062 4.043000 3.067278 2.783517 12 H 1.088999 4.977332 4.287813 2.445452 4.604023 13 C 1.509693 3.562869 4.014161 3.496192 4.016930 14 H 2.106999 4.235289 4.639259 3.981272 5.070154 15 H 2.139689 4.234049 4.864227 4.215527 4.211793 16 C 2.584513 2.219260 3.496194 4.014171 3.433798 17 H 3.294866 2.570933 3.981305 4.639325 4.401286 18 H 3.352734 2.482823 4.215511 4.864195 3.340748 19 O 3.239989 4.789726 5.240952 4.659015 3.293838 20 O 4.124813 3.381840 4.659071 5.240928 2.101315 21 C 4.073174 4.471740 5.560375 5.560334 3.241184 22 H 4.118115 4.539510 5.876471 5.876436 3.953220 23 H 5.093182 5.390937 6.500351 6.500306 3.893132 11 12 13 14 15 11 H 0.000000 12 H 2.709722 0.000000 13 C 3.433830 2.219261 0.000000 14 H 4.401315 2.570951 1.099794 0.000000 15 H 3.340840 2.482810 1.095162 1.743024 0.000000 16 C 4.016938 3.562869 1.560860 2.182194 2.210895 17 H 5.070174 4.235331 2.182194 2.275940 2.901139 18 H 4.211750 4.234009 2.210898 2.901178 2.363238 19 O 2.101314 3.381747 3.104377 4.059638 2.413891 20 O 3.293836 4.789661 3.639352 4.662744 3.359943 21 C 3.241183 4.471654 3.481948 4.420631 2.796268 22 H 3.953221 4.539428 3.161427 3.920520 2.377238 23 H 3.893127 5.390845 4.555102 5.461892 3.788590 16 17 18 19 20 16 C 0.000000 17 H 1.099794 0.000000 18 H 1.095162 1.743023 0.000000 19 O 3.639354 4.662733 3.359909 0.000000 20 O 3.104362 4.059600 2.413821 2.311406 0.000000 21 C 3.481944 4.420600 2.796231 1.428978 1.428978 22 H 3.161429 3.920485 2.377232 2.074260 2.074260 23 H 4.555097 5.461857 3.788553 2.076364 2.076364 21 22 23 21 C 0.000000 22 H 1.097893 0.000000 23 H 1.099660 1.801548 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8441655 0.9536089 0.8984584 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 640.6102068607 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000110 0.000000 0.000103 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.507509704 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-01 1.42D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-02 5.61D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.66D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.34D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-09 3.57D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.64D-13 1.46D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.78D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001442937 -0.000532324 -0.000036918 2 6 -0.001442776 0.000532597 -0.000037088 3 6 -0.009484962 0.001809521 0.004799700 4 6 0.009591583 -0.000227751 -0.006784160 5 6 0.009591719 0.000227567 -0.006784466 6 6 -0.009485468 -0.001809595 0.004800203 7 1 -0.001180309 0.000194448 0.000640729 8 1 -0.000091641 0.000020998 -0.000036556 9 1 -0.000091658 -0.000021001 -0.000036527 10 1 0.000321824 -0.000012933 -0.000081648 11 1 0.000321778 0.000012873 -0.000081656 12 1 -0.001180372 -0.000194505 0.000640756 13 6 -0.001872696 -0.000069142 0.000440792 14 1 0.000470305 -0.000012878 0.000424332 15 1 -0.000051448 0.000065186 -0.000629734 16 6 -0.001873031 0.000069009 0.000440514 17 1 0.000470215 0.000012882 0.000424229 18 1 -0.000051548 -0.000065251 -0.000629675 19 8 0.002017818 -0.000179493 0.001478545 20 8 0.002017689 0.000179697 0.001478590 21 6 0.002807014 0.000000123 -0.000192600 22 1 0.000441501 -0.000000014 0.000003268 23 1 0.000197400 -0.000000016 -0.000240630 ------------------------------------------------------------------- Cartesian Forces: Max 0.009591719 RMS 0.002816082 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 = 0.000000404 at pt 33 Maximum DWI gradient std dev = 0.004196561 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.89855 # 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 -2.150787 -0.727424 -0.702298 2 6 0 -2.150823 0.727318 -0.702351 3 6 0 -1.412241 1.412431 0.190426 4 6 0 0.920862 0.665229 -1.086358 5 6 0 0.920867 -0.665301 -1.086307 6 6 0 -1.412178 -1.412431 0.190538 7 1 0 -1.305805 2.492675 0.102510 8 1 0 -2.634832 1.246501 -1.527161 9 1 0 -2.634760 -1.246692 -1.527074 10 1 0 0.432652 1.392241 -1.707606 11 1 0 0.432673 -1.392363 -1.707508 12 1 0 -1.305684 -2.492676 0.102709 13 6 0 -0.832994 -0.780401 1.433187 14 1 0 -1.435823 -1.138513 2.280518 15 1 0 0.171412 -1.180457 1.608042 16 6 0 -0.832996 0.780530 1.433110 17 1 0 -1.435780 1.138724 2.280439 18 1 0 0.171418 1.180609 1.607873 19 8 0 1.818942 -1.155901 -0.144987 20 8 0 1.818933 1.155907 -0.145075 21 6 0 2.420638 0.000027 0.441712 22 1 0 2.241381 0.000068 1.524694 23 1 0 3.501202 0.000024 0.236562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454742 0.000000 3 C 2.433390 1.346081 0.000000 4 C 3.394409 3.096218 2.762582 0.000000 5 C 3.096188 3.394421 3.374969 1.330530 0.000000 6 C 1.346081 2.433387 2.824862 3.374938 2.762542 7 H 3.425018 2.116209 1.089029 3.116249 4.042792 8 H 2.193417 1.088175 2.114797 3.629758 4.061076 9 H 1.088175 2.193418 3.393420 4.061050 3.629708 10 H 3.489668 2.850790 2.646992 1.073706 2.204052 11 H 2.850764 3.489676 3.856518 2.204051 1.073705 12 H 2.116211 3.425017 3.907545 4.042741 3.116182 13 C 2.509916 2.927527 2.586212 3.393223 3.071991 14 H 3.094731 3.590273 3.297932 4.488130 4.136839 15 H 3.306890 3.790818 3.352710 3.350825 2.843693 16 C 2.927536 2.509920 1.509665 3.071975 3.393218 17 H 3.590329 3.094767 2.107990 4.136820 4.488125 18 H 3.790794 3.306874 2.137960 2.843618 3.350770 19 O 4.031493 4.429019 4.141181 2.238134 1.390435 20 O 4.429008 4.031527 3.258658 1.390435 2.238133 21 C 4.768215 4.768238 4.092553 2.242057 2.242056 22 H 4.977939 4.977959 4.138115 3.000634 3.000633 23 H 5.775432 5.775457 5.112626 2.975024 2.975024 6 7 8 9 10 6 C 0.000000 7 H 3.907546 0.000000 8 H 3.393419 2.444399 0.000000 9 H 2.114798 4.290051 2.493194 0.000000 10 H 3.856492 2.740384 3.076241 4.050380 0.000000 11 H 2.646971 4.625147 4.050396 3.076186 2.784604 12 H 1.089029 4.985351 4.290053 2.444404 4.625108 13 C 1.509665 3.564727 4.014799 3.496703 4.023283 14 H 2.107986 4.236290 4.650197 3.993359 5.079473 15 H 2.137963 4.235646 4.857431 4.208081 4.204824 16 C 2.586216 2.219344 3.496705 4.014808 3.440952 17 H 3.297974 2.567773 3.993389 4.650260 4.411327 18 H 3.352680 2.483913 4.208066 4.857399 3.332481 19 O 3.258607 4.810136 5.245765 4.664105 3.294936 20 O 4.141144 3.407673 4.664160 5.245741 2.102173 21 C 4.092506 4.496079 5.566681 5.566640 3.241900 22 H 4.138069 4.562699 5.885989 5.885954 3.956944 23 H 5.112577 5.416511 6.505024 6.504979 3.890251 11 12 13 14 15 11 H 0.000000 12 H 2.740339 0.000000 13 C 3.440984 2.219345 0.000000 14 H 4.411357 2.567790 1.099826 0.000000 15 H 3.332572 2.483900 1.095195 1.742753 0.000000 16 C 4.023290 3.564727 1.560931 2.182711 2.210183 17 H 5.079491 4.236331 2.182711 2.277237 2.900652 18 H 4.204781 4.235607 2.210185 2.900690 2.361066 19 O 2.102172 3.407581 3.108762 4.059172 2.405841 20 O 3.294935 4.810072 3.643202 4.662758 3.353557 21 C 3.241898 4.495995 3.489730 4.421513 2.795154 22 H 3.956946 4.562618 3.173214 3.922941 2.384398 23 H 3.890247 5.416421 4.563576 5.463354 3.789722 16 17 18 19 20 16 C 0.000000 17 H 1.099826 0.000000 18 H 1.095195 1.742752 0.000000 19 O 3.643204 4.662747 3.353526 0.000000 20 O 3.108746 4.059134 2.405773 2.311809 0.000000 21 C 3.489726 4.421482 2.795120 1.429135 1.429135 22 H 3.173216 3.922907 2.384395 2.074260 2.074261 23 H 4.563572 5.463319 3.789688 2.076473 2.076473 21 22 23 21 C 0.000000 22 H 1.097718 0.000000 23 H 1.099866 1.801786 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8383190 0.9472600 0.8933777 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 639.5423998287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000101 0.000000 0.000074 Rot= 1.000000 0.000000 -0.000092 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.509331410 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-01 1.43D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-02 5.52D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-04 2.20D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.85D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.45D-10 3.45D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.79D-13 1.33D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.16D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001440631 -0.000434200 -0.000024344 2 6 -0.001440569 0.000434358 -0.000024594 3 6 -0.008842190 0.001523039 0.004469734 4 6 0.009079601 -0.000153345 -0.006268518 5 6 0.009079802 0.000153011 -0.006268675 6 6 -0.008842678 -0.001523063 0.004470151 7 1 -0.001143294 0.000163697 0.000624645 8 1 -0.000119937 0.000020296 -0.000014836 9 1 -0.000119958 -0.000020281 -0.000014809 10 1 0.000395794 -0.000014826 -0.000169546 11 1 0.000395778 0.000014855 -0.000169506 12 1 -0.001143367 -0.000163674 0.000624674 13 6 -0.001970431 -0.000054998 0.000529959 14 1 0.000427641 -0.000018483 0.000391896 15 1 -0.000074580 0.000068449 -0.000584509 16 6 -0.001970737 0.000054791 0.000529794 17 1 0.000427550 0.000018507 0.000391810 18 1 -0.000074644 -0.000068479 -0.000584454 19 8 0.001943782 -0.000093602 0.001350854 20 8 0.001943793 0.000093912 0.001351012 21 6 0.002840099 0.000000025 -0.000337331 22 1 0.000453086 0.000000009 -0.000009653 23 1 0.000196090 0.000000004 -0.000263754 ------------------------------------------------------------------- Cartesian Forces: Max 0.009079802 RMS 0.002643845 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 = 0.000000272 at pt 33 Maximum DWI gradient std dev = 0.003863667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.16206 # 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 -2.153365 -0.728136 -0.702332 2 6 0 -2.153401 0.728031 -0.702386 3 6 0 -1.427490 1.414897 0.198117 4 6 0 0.936622 0.664801 -1.097123 5 6 0 0.936628 -0.664873 -1.097072 6 6 0 -1.427427 -1.414896 0.198230 7 1 0 -1.329495 2.496379 0.115459 8 1 0 -2.637551 1.246943 -1.527263 9 1 0 -2.637480 -1.247134 -1.527176 10 1 0 0.441316 1.392518 -1.712241 11 1 0 0.441336 -1.392640 -1.712143 12 1 0 -1.329375 -2.496380 0.115658 13 6 0 -0.836593 -0.780415 1.434133 14 1 0 -1.427857 -1.139290 2.289284 15 1 0 0.170464 -1.179263 1.596321 16 6 0 -0.836595 0.780544 1.434057 17 1 0 -1.427816 1.139501 2.289203 18 1 0 0.170468 1.179413 1.596152 19 8 0 1.821521 -1.156009 -0.143227 20 8 0 1.821512 1.156015 -0.143314 21 6 0 2.425719 0.000027 0.440963 22 1 0 2.251111 0.000068 1.524504 23 1 0 3.505525 0.000024 0.230724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456167 0.000000 3 C 2.435220 1.345228 0.000000 4 C 3.412353 3.115776 2.798092 0.000000 5 C 3.115747 3.412365 3.404704 1.329673 0.000000 6 C 1.345227 2.435217 2.829793 3.404675 2.798053 7 H 3.427104 2.115360 1.089054 3.155997 4.074194 8 H 2.194513 1.088161 2.114094 3.646728 4.076133 9 H 1.088161 2.194513 3.395162 4.076107 3.646678 10 H 3.499923 2.862501 2.672528 1.073904 2.203774 11 H 2.862474 3.499931 3.876064 2.203774 1.073904 12 H 2.115361 3.427104 3.913376 4.074144 3.155931 13 C 2.510200 2.928157 2.587719 3.411773 3.092679 14 H 3.105668 3.600471 3.301038 4.507023 4.157315 15 H 3.299621 3.784464 3.352327 3.352940 2.847098 16 C 2.928166 2.510203 1.509671 3.092663 3.411768 17 H 3.600524 3.105702 2.109143 4.157296 4.507018 18 H 3.784439 3.299605 2.136218 2.847024 3.352886 19 O 4.036755 4.434216 4.157180 2.237926 1.390709 20 O 4.434205 4.036789 3.277135 1.390709 2.237925 21 C 4.775496 4.775519 4.111940 2.241661 2.241660 22 H 4.988836 4.988857 4.158503 3.007104 3.007104 23 H 5.781336 5.781361 5.132014 2.967215 2.967215 6 7 8 9 10 6 C 0.000000 7 H 3.913377 0.000000 8 H 3.395161 2.443488 0.000000 9 H 2.114095 4.292198 2.494078 0.000000 10 H 3.876039 2.773944 3.087852 4.059679 0.000000 11 H 2.672508 4.647627 4.059695 3.087797 2.785158 12 H 1.089054 4.992759 4.292200 2.443493 4.647590 13 C 1.509671 3.566404 4.015408 3.497195 4.031670 14 H 2.109139 4.237132 4.660848 4.005020 5.090782 15 H 2.136220 4.237118 4.850587 4.200641 4.199285 16 C 2.587723 2.219401 3.497197 4.015416 3.450617 17 H 3.301078 2.564362 4.005049 4.660908 4.423712 18 H 3.352297 2.485305 4.200626 4.850555 3.326295 19 O 3.277084 4.830710 5.251005 4.669722 3.295718 20 O 4.157144 3.434004 4.669778 5.250982 2.102951 21 C 4.111893 4.520991 5.573636 5.573596 3.242402 22 H 4.158458 4.586689 5.896354 5.896319 3.961160 23 H 5.131966 5.442655 6.510200 6.510155 3.886326 11 12 13 14 15 11 H 0.000000 12 H 2.773900 0.000000 13 C 3.450648 2.219402 0.000000 14 H 4.423741 2.564379 1.099849 0.000000 15 H 3.326384 2.485292 1.095239 1.742535 0.000000 16 C 4.031675 3.566404 1.560959 2.183293 2.209376 17 H 5.090799 4.237171 2.183293 2.278791 2.900215 18 H 4.199243 4.237080 2.209378 2.900252 2.358676 19 O 2.102951 3.433914 3.113632 4.059045 2.398448 20 O 3.295717 4.830647 3.647414 4.663085 3.347508 21 C 3.242401 4.520908 3.498308 4.423165 2.794951 22 H 3.961161 4.586609 3.186100 3.926555 2.392712 23 H 3.886321 5.442567 4.572884 5.465708 3.791860 16 17 18 19 20 16 C 0.000000 17 H 1.099849 0.000000 18 H 1.095239 1.742534 0.000000 19 O 3.647416 4.663075 3.347478 0.000000 20 O 3.113617 4.059008 2.398382 2.312024 0.000000 21 C 3.498305 4.423135 2.794918 1.429249 1.429250 22 H 3.186103 3.926522 2.392710 2.074220 2.074220 23 H 4.572879 5.465674 3.791827 2.076564 2.076564 21 22 23 21 C 0.000000 22 H 1.097519 0.000000 23 H 1.100082 1.802060 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8326839 0.9407988 0.8882423 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 638.4688663618 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000091 0.000000 0.000044 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.511043256 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-01 1.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-02 5.44D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.70D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.66D-10 3.31D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.04D-13 1.20D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.58D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001432266 -0.000353703 0.000001427 2 6 -0.001432192 0.000353853 0.000001209 3 6 -0.008184507 0.001259381 0.004128630 4 6 0.008543339 -0.000098554 -0.005748268 5 6 0.008543477 0.000098268 -0.005748388 6 6 -0.008184935 -0.001259390 0.004128999 7 1 -0.001088171 0.000132675 0.000596815 8 1 -0.000138400 0.000018771 0.000001574 9 1 -0.000138422 -0.000018761 0.000001601 10 1 0.000451982 -0.000014621 -0.000236225 11 1 0.000451961 0.000014631 -0.000236192 12 1 -0.001088239 -0.000132662 0.000596842 13 6 -0.002047215 -0.000042744 0.000603173 14 1 0.000379343 -0.000021969 0.000357150 15 1 -0.000096040 0.000069665 -0.000533333 16 6 -0.002047496 0.000042565 0.000603031 17 1 0.000379259 0.000021987 0.000357075 18 1 -0.000096100 -0.000069699 -0.000533281 19 8 0.001860999 -0.000022392 0.001222085 20 8 0.001861009 0.000022672 0.001222215 21 6 0.002849260 0.000000024 -0.000478955 22 1 0.000460836 0.000000005 -0.000022723 23 1 0.000192518 -0.000000002 -0.000284466 ------------------------------------------------------------------- Cartesian Forces: Max 0.008543477 RMS 0.002467788 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 = 0.000000169 at pt 28 Maximum DWI gradient std dev = 0.003707402 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.42558 # 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 -2.156109 -0.728751 -0.702313 2 6 0 -2.156145 0.728645 -0.702368 3 6 0 -1.442545 1.417056 0.205698 4 6 0 0.952442 0.664475 -1.107672 5 6 0 0.952448 -0.664547 -1.107622 6 6 0 -1.442483 -1.417055 0.205811 7 1 0 -1.353436 2.499735 0.128581 8 1 0 -2.640787 1.247378 -1.527051 9 1 0 -2.640716 -1.247569 -1.526963 10 1 0 0.451797 1.392610 -1.718342 11 1 0 0.451817 -1.392732 -1.718243 12 1 0 -1.353318 -2.499736 0.128781 13 6 0 -0.840578 -0.780411 1.435274 14 1 0 -1.420433 -1.140165 2.297853 15 1 0 0.168975 -1.177978 1.584964 16 6 0 -0.840581 0.780539 1.435197 17 1 0 -1.420393 1.140376 2.297771 18 1 0 0.168978 1.178127 1.584796 19 8 0 1.824159 -1.156031 -0.141524 20 8 0 1.824150 1.156037 -0.141611 21 6 0 2.431155 0.000028 0.439899 22 1 0 2.261665 0.000068 1.524028 23 1 0 3.510080 0.000024 0.224026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457396 0.000000 3 C 2.436830 1.344513 0.000000 4 C 3.430522 3.135554 2.833246 0.000000 5 C 3.135526 3.430534 3.434221 1.329022 0.000000 6 C 1.344513 2.436828 2.834111 3.434192 2.833208 7 H 3.428963 2.114610 1.089074 3.195868 4.105847 8 H 2.195493 1.088147 2.113526 3.664280 4.091786 9 H 1.088147 2.195493 3.396756 4.091760 3.664231 10 H 3.511931 2.876528 2.700197 1.074124 2.203526 11 H 2.876502 3.511938 3.896802 2.203525 1.074124 12 H 2.114611 3.428962 3.918562 4.105798 3.195804 13 C 2.510492 2.928733 2.589031 3.430625 3.113629 14 H 3.116325 3.610409 3.304085 4.526021 4.177803 15 H 3.292333 3.777999 3.351652 3.355405 2.850870 16 C 2.928741 2.510495 1.509696 3.113613 3.430620 17 H 3.610459 3.116357 2.110405 4.177783 4.526016 18 H 3.777973 3.292317 2.134480 2.850797 3.355353 19 O 4.042226 4.439523 4.172852 2.237761 1.390965 20 O 4.439513 4.042259 3.295459 1.390965 2.237760 21 C 4.783175 4.783198 4.131389 2.241219 2.241218 22 H 5.000450 5.000471 4.179357 3.013528 3.013527 23 H 5.787479 5.787504 5.151389 2.959126 2.959126 6 7 8 9 10 6 C 0.000000 7 H 3.918563 0.000000 8 H 3.396755 2.442701 0.000000 9 H 2.113527 4.294205 2.494947 0.000000 10 H 3.896779 2.809931 3.101897 4.070726 0.000000 11 H 2.700176 4.671295 4.070741 3.101841 2.785342 12 H 1.089074 4.999470 4.294207 2.442704 4.671259 13 C 1.509697 3.567888 4.015974 3.497654 4.041973 14 H 2.110401 4.237818 4.671137 4.016198 5.103922 15 H 2.134483 4.238438 4.843733 4.193244 4.195204 16 C 2.589034 2.219437 3.497655 4.015981 3.462612 17 H 3.304124 2.560805 4.016226 4.671195 4.438229 18 H 3.351623 2.486957 4.193229 4.843700 3.322155 19 O 3.295410 4.851256 5.256596 4.675782 3.296256 20 O 4.172817 3.460575 4.675837 5.256572 2.103663 21 C 4.131343 4.546272 5.581163 5.581122 3.242707 22 H 4.179312 4.611352 5.907529 5.907494 3.965824 23 H 5.151342 5.469136 6.515775 6.515731 3.881390 11 12 13 14 15 11 H 0.000000 12 H 2.809887 0.000000 13 C 3.462642 2.219438 0.000000 14 H 4.438259 2.560823 1.099863 0.000000 15 H 3.322242 2.486944 1.095292 1.742372 0.000000 16 C 4.041978 3.567888 1.560950 2.183921 2.208488 17 H 5.103937 4.237856 2.183920 2.280541 2.899818 18 H 4.195162 4.238401 2.208490 2.899854 2.356105 19 O 2.103663 3.460487 3.119007 4.059334 2.391835 20 O 3.296255 4.851195 3.652009 4.663781 3.341899 21 C 3.242706 4.546191 3.507719 4.425694 2.795770 22 H 3.965825 4.611273 3.200147 3.931512 2.402261 23 H 3.881386 5.469050 4.583059 5.469072 3.795105 16 17 18 19 20 16 C 0.000000 17 H 1.099863 0.000000 18 H 1.095292 1.742371 0.000000 19 O 3.652011 4.663771 3.341870 0.000000 20 O 3.118992 4.059296 2.391770 2.312068 0.000000 21 C 3.507716 4.425664 2.795739 1.429324 1.429324 22 H 3.200149 3.931480 2.402261 2.074135 2.074136 23 H 4.583054 5.469039 3.795074 2.076636 2.076636 21 22 23 21 C 0.000000 22 H 1.097298 0.000000 23 H 1.100309 1.802372 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8272754 0.9342346 0.8830500 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 637.3918264874 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000080 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.512642805 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-01 1.46D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-02 5.34D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.72D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.94D-10 3.18D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.40D-13 1.08D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.11D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001421228 -0.000288509 0.000037302 2 6 -0.001421147 0.000288643 0.000037105 3 6 -0.007529529 0.001025272 0.003785986 4 6 0.008000048 -0.000058401 -0.005239367 5 6 0.008000133 0.000058149 -0.005239453 6 6 -0.007529906 -0.001025269 0.003786307 7 1 -0.001019441 0.000103499 0.000559888 8 1 -0.000148627 0.000016694 0.000013250 9 1 -0.000148649 -0.000016687 0.000013276 10 1 0.000491231 -0.000013212 -0.000282838 11 1 0.000491210 0.000013214 -0.000282809 12 1 -0.001019506 -0.000103489 0.000559913 13 6 -0.002104669 -0.000032917 0.000660985 14 1 0.000327984 -0.000023666 0.000322020 15 1 -0.000115054 0.000069252 -0.000479092 16 6 -0.002104926 0.000032761 0.000660865 17 1 0.000327908 0.000023680 0.000321954 18 1 -0.000115108 -0.000069285 -0.000479045 19 8 0.001774270 0.000034680 0.001097333 20 8 0.001774284 -0.000034429 0.001097439 21 6 0.002838292 0.000000018 -0.000612880 22 1 0.000465398 0.000000004 -0.000035535 23 1 0.000187033 -0.000000004 -0.000302608 ------------------------------------------------------------------- Cartesian Forces: Max 0.008000133 RMS 0.002293152 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 = 0.000000095 at pt 27 Maximum DWI gradient std dev = 0.003668503 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.68909 # 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 -2.159038 -0.729283 -0.702216 2 6 0 -2.159074 0.729178 -0.702271 3 6 0 -1.457393 1.418926 0.213151 4 6 0 0.968328 0.664231 -1.118001 5 6 0 0.968334 -0.664304 -1.117950 6 6 0 -1.457331 -1.418925 0.213265 7 1 0 -1.377382 2.502718 0.141710 8 1 0 -2.644440 1.247793 -1.526585 9 1 0 -2.644369 -1.247983 -1.526497 10 1 0 0.463927 1.392583 -1.725722 11 1 0 0.463945 -1.392705 -1.725623 12 1 0 -1.377266 -2.502719 0.141911 13 6 0 -0.844967 -0.780391 1.436608 14 1 0 -1.413672 -1.141110 2.306187 15 1 0 0.166915 -1.176618 1.574077 16 6 0 -0.844970 0.780519 1.436531 17 1 0 -1.413633 1.141321 2.306102 18 1 0 0.166916 1.176766 1.573911 19 8 0 1.826861 -1.155975 -0.139879 20 8 0 1.826852 1.155982 -0.139966 21 6 0 2.436960 0.000028 0.438492 22 1 0 2.273092 0.000068 1.523237 23 1 0 3.514864 0.000024 0.216404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458461 0.000000 3 C 2.438238 1.343914 0.000000 4 C 3.448939 3.155581 2.868039 0.000000 5 C 3.155553 3.448951 3.463499 1.328536 0.000000 6 C 1.343914 2.438236 2.837850 3.463471 2.868003 7 H 3.430602 2.113951 1.089087 3.235624 4.137530 8 H 2.196367 1.088134 2.113067 3.682333 4.107947 9 H 1.088134 2.196367 3.398190 4.107921 3.682284 10 H 3.525596 2.892696 2.729724 1.074356 2.203315 11 H 2.892669 3.525602 3.918629 2.203314 1.074356 12 H 2.113952 3.430601 3.923110 4.137483 3.235562 13 C 2.510770 2.929246 2.590155 3.449782 3.134853 14 H 3.126605 3.620002 3.307036 4.545133 4.198334 15 H 3.285069 3.771478 3.350722 3.358314 2.855127 16 C 2.929253 2.510773 1.509729 3.134837 3.449777 17 H 3.620051 3.126636 2.111734 4.198313 4.545127 18 H 3.771451 3.285053 2.132765 2.855056 3.358263 19 O 4.047923 4.444970 4.188205 2.237622 1.391198 20 O 4.444960 4.047956 3.313622 1.391199 2.237621 21 C 4.791275 4.791298 4.150908 2.240695 2.240695 22 H 5.012821 5.012842 4.200714 3.019877 3.019877 23 H 5.793870 5.793894 5.170748 2.950704 2.950704 6 7 8 9 10 6 C 0.000000 7 H 3.923110 0.000000 8 H 3.398189 2.442024 0.000000 9 H 2.113067 4.296037 2.495776 0.000000 10 H 3.918607 2.847828 3.118102 4.083355 0.000000 11 H 2.729703 4.695928 4.083369 3.118047 2.785288 12 H 1.089087 5.005437 4.296039 2.442027 4.695894 13 C 1.509730 3.569178 4.016485 3.498069 4.054053 14 H 2.111731 4.238367 4.681003 4.026848 5.118717 15 H 2.132768 4.239580 4.836899 4.185926 4.192575 16 C 2.590159 2.219458 3.498070 4.016491 3.476733 17 H 3.307073 2.557207 4.026874 4.681058 4.454657 18 H 3.350694 2.488816 4.185910 4.836866 3.319996 19 O 3.313574 4.871601 5.262469 4.682208 3.296609 20 O 4.188171 3.487142 4.682263 5.262446 2.104321 21 C 4.150863 4.571734 5.589192 5.589152 3.242822 22 H 4.200669 4.636576 5.919489 5.919454 3.970883 23 H 5.170702 5.495738 6.521654 6.521609 3.875474 11 12 13 14 15 11 H 0.000000 12 H 2.847784 0.000000 13 C 3.476763 2.219459 0.000000 14 H 4.454687 2.557224 1.099868 0.000000 15 H 3.320082 2.488803 1.095353 1.742268 0.000000 16 C 4.054057 3.569178 1.560910 2.184578 2.207536 17 H 5.118730 4.238404 2.184577 2.282431 2.899454 18 H 4.192533 4.239544 2.207538 2.899489 2.353384 19 O 2.104320 3.487055 3.124905 4.060112 2.386104 20 O 3.296608 4.871541 3.657012 4.664899 3.336818 21 C 3.242820 4.571654 3.518002 4.429204 2.797706 22 H 3.970884 4.636498 3.215417 3.937959 2.413121 23 H 3.875470 5.495654 4.594134 5.473559 3.799543 16 17 18 19 20 16 C 0.000000 17 H 1.099868 0.000000 18 H 1.095353 1.742267 0.000000 19 O 3.657014 4.664889 3.336791 0.000000 20 O 3.124891 4.060075 2.386041 2.311956 0.000000 21 C 3.517999 4.429175 2.797676 1.429362 1.429362 22 H 3.215420 3.937928 2.413123 2.074009 2.074009 23 H 4.594131 5.473526 3.799514 2.076686 2.076686 21 22 23 21 C 0.000000 22 H 1.097054 0.000000 23 H 1.100545 1.802724 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8221027 0.9275750 0.8777968 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 636.3126684633 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.93D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000067 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.514130513 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-01 1.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.23D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.96D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.31D-10 3.06D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.87D-13 9.84D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.01D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001409628 -0.000236041 0.000080116 2 6 -0.001409542 0.000236159 0.000079938 3 6 -0.006889809 0.000823248 0.003447996 4 6 0.007461560 -0.000028884 -0.004752029 5 6 0.007461603 0.000028663 -0.004752084 6 6 -0.006890137 -0.000823235 0.003448272 7 1 -0.000941572 0.000077577 0.000516593 8 1 -0.000152438 0.000014293 0.000021026 9 1 -0.000152461 -0.000014287 0.000021051 10 1 0.000515239 -0.000011313 -0.000311693 11 1 0.000515217 0.000011310 -0.000311668 12 1 -0.000941632 -0.000077568 0.000516615 13 6 -0.002144013 -0.000025756 0.000704679 14 1 0.000275847 -0.000024040 0.000287924 15 1 -0.000131114 0.000067602 -0.000424013 16 6 -0.002144244 0.000025622 0.000704576 17 1 0.000275779 0.000024052 0.000287868 18 1 -0.000131161 -0.000067634 -0.000423971 19 8 0.001687327 0.000079379 0.000980011 20 8 0.001687346 -0.000079156 0.000980097 21 6 0.002810751 0.000000012 -0.000735496 22 1 0.000467232 0.000000003 -0.000047803 23 1 0.000179850 -0.000000006 -0.000318005 ------------------------------------------------------------------- Cartesian Forces: Max 0.007461603 RMS 0.002123433 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 = 0.000000043 at pt 25 Maximum DWI gradient std dev = 0.003689256 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.95261 # 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 -2.162176 -0.729747 -0.702015 2 6 0 -2.162212 0.729642 -0.702070 3 6 0 -1.472017 1.420530 0.220458 4 6 0 0.984285 0.664054 -1.128103 5 6 0 0.984291 -0.664127 -1.128053 6 6 0 -1.471956 -1.420530 0.220573 7 1 0 -1.401107 2.505324 0.154691 8 1 0 -2.648424 1.248176 -1.525921 9 1 0 -2.648354 -1.248367 -1.525832 10 1 0 0.477533 1.392486 -1.734188 11 1 0 0.477551 -1.392609 -1.734089 12 1 0 -1.400992 -2.505325 0.154893 13 6 0 -0.849775 -0.780361 1.438136 14 1 0 -1.407683 -1.142101 2.314256 15 1 0 0.164262 -1.175195 1.563757 16 6 0 -0.849778 0.780489 1.438058 17 1 0 -1.407646 1.142313 2.314170 18 1 0 0.164262 1.175343 1.563592 19 8 0 1.829633 -1.155848 -0.138290 20 8 0 1.829624 1.155855 -0.138377 21 6 0 2.443148 0.000028 0.436716 22 1 0 2.285440 0.000068 1.522106 23 1 0 3.519873 0.000023 0.207797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459389 0.000000 3 C 2.439461 1.343411 0.000000 4 C 3.467629 3.175885 2.902462 0.000000 5 C 3.175857 3.467641 3.492524 1.328182 0.000000 6 C 1.343411 2.439459 2.841060 3.492497 2.902427 7 H 3.432034 2.113377 1.089096 3.275046 4.169049 8 H 2.197143 1.088122 2.112695 3.700815 4.124539 9 H 1.088122 2.197144 3.399458 4.124513 3.700766 10 H 3.540808 2.910822 2.760829 1.074593 2.203148 11 H 2.910795 3.540814 3.941423 2.203148 1.074593 12 H 2.113378 3.432033 3.927044 4.169003 3.274985 13 C 2.511016 2.929689 2.591108 3.469249 3.156363 14 H 3.136429 3.629181 3.309865 4.564377 4.218944 15 H 3.277875 3.764951 3.349575 3.361753 2.859979 16 C 2.929695 2.511019 1.509763 3.156347 3.469243 17 H 3.629228 3.136458 2.113097 4.218922 4.564371 18 H 3.764925 3.277858 2.131087 2.859908 3.361703 19 O 4.053873 4.450589 4.203250 2.237495 1.391410 20 O 4.450579 4.053907 3.331613 1.391410 2.237494 21 C 4.799823 4.799845 4.170505 2.240061 2.240060 22 H 5.025996 5.026016 4.222615 3.026134 3.026133 23 H 5.800518 5.800542 5.190083 2.941900 2.941899 6 7 8 9 10 6 C 0.000000 7 H 3.927045 0.000000 8 H 3.399457 2.441449 0.000000 9 H 2.112695 4.297671 2.496544 0.000000 10 H 3.941403 2.887138 3.136209 4.097400 0.000000 11 H 2.760808 4.721305 4.097414 3.136154 2.785094 12 H 1.089096 5.010648 4.297673 2.441452 4.721272 13 C 1.509763 3.570282 4.016930 3.498431 4.067757 14 H 2.113093 4.238805 4.690397 4.036933 5.134985 15 H 2.131089 4.240527 4.830118 4.178723 4.191369 16 C 2.591111 2.219471 3.498432 4.016936 3.492771 17 H 3.309901 2.553662 4.036958 4.690450 4.472772 18 H 3.349547 2.490829 4.178707 4.830085 3.319736 19 O 3.331565 4.891594 5.268571 4.688944 3.296827 20 O 4.203217 3.513485 4.688999 5.268548 2.104936 21 C 4.170461 4.597210 5.597671 5.597632 3.242747 22 H 4.222571 4.662269 5.932221 5.932186 3.976280 23 H 5.190038 5.522263 6.527752 6.527708 3.868603 11 12 13 14 15 11 H 0.000000 12 H 2.887094 0.000000 13 C 3.492800 2.219471 0.000000 14 H 4.472802 2.553678 1.099866 0.000000 15 H 3.319820 2.490816 1.095420 1.742227 0.000000 16 C 4.067760 3.570283 1.560849 2.185253 2.206531 17 H 5.134997 4.238842 2.185253 2.284414 2.899113 18 H 4.191327 4.240491 2.206533 2.899147 2.350538 19 O 2.104935 3.513400 3.131347 4.061451 2.381344 20 O 3.296826 4.891536 3.662445 4.666494 3.332340 21 C 3.242746 4.597133 3.529191 4.433793 2.800838 22 H 3.976281 4.662193 3.231979 3.946037 2.425361 23 H 3.868600 5.522181 4.606143 5.479272 3.805245 16 17 18 19 20 16 C 0.000000 17 H 1.099865 0.000000 18 H 1.095420 1.742226 0.000000 19 O 3.662447 4.666484 3.332314 0.000000 20 O 3.131333 4.061414 2.381283 2.311703 0.000000 21 C 3.529189 4.433764 2.800811 1.429364 1.429364 22 H 3.231983 3.946007 2.425364 2.073841 2.073841 23 H 4.606139 5.479240 3.805218 2.076710 2.076710 21 22 23 21 C 0.000000 22 H 1.096788 0.000000 23 H 1.100790 1.803117 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8171710 0.9208264 0.8724773 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 635.2321355484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000054 0.000000 -0.000051 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.515508905 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-01 1.49D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-02 5.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.93D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.75D-10 2.95D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.40D-13 9.10D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.94D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001398528 -0.000193657 0.000126505 2 6 -0.001398434 0.000193763 0.000126349 3 6 -0.006273790 0.000652556 0.003119168 4 6 0.006935584 -0.000006706 -0.004292094 5 6 0.006935587 0.000006524 -0.004292128 6 6 -0.006274072 -0.000652539 0.003119404 7 1 -0.000858664 0.000055653 0.000469489 8 1 -0.000151625 0.000011782 0.000025813 9 1 -0.000151647 -0.000011779 0.000025837 10 1 0.000526112 -0.000009431 -0.000325635 11 1 0.000526089 0.000009419 -0.000325616 12 1 -0.000858718 -0.000055648 0.000469509 13 6 -0.002166070 -0.000020997 0.000735644 14 1 0.000224697 -0.000023534 0.000255775 15 1 -0.000143947 0.000064950 -0.000369547 16 6 -0.002166271 0.000020888 0.000735551 17 1 0.000224639 0.000023543 0.000255728 18 1 -0.000143988 -0.000064981 -0.000369511 19 8 0.001602869 0.000113982 0.000871838 20 8 0.001602888 -0.000113791 0.000871896 21 6 0.002769481 0.000000011 -0.000844179 22 1 0.000466623 0.000000001 -0.000059338 23 1 0.000171185 -0.000000009 -0.000330457 ------------------------------------------------------------------- Cartesian Forces: Max 0.006935587 RMS 0.001960810 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 = 0.000000011 at pt 75 Maximum DWI gradient std dev = 0.003725999 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 4.21612 # 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 -2.165550 -0.730153 -0.701686 2 6 0 -2.165585 0.730049 -0.701742 3 6 0 -1.486398 1.421895 0.227596 4 6 0 1.000314 0.663932 -1.137975 5 6 0 1.000320 -0.664005 -1.137925 6 6 0 -1.486338 -1.421894 0.227711 7 1 0 -1.424406 2.507560 0.167382 8 1 0 -2.652674 1.248521 -1.525099 9 1 0 -2.652605 -1.248711 -1.525010 10 1 0 0.492448 1.392357 -1.743553 11 1 0 0.492465 -1.392480 -1.743453 12 1 0 -1.424293 -2.507561 0.167584 13 6 0 -0.855016 -0.780324 1.439856 14 1 0 -1.402566 -1.143120 2.322042 15 1 0 0.161002 -1.173724 1.554095 16 6 0 -0.855020 0.780452 1.439779 17 1 0 -1.402530 1.143331 2.321955 18 1 0 0.161001 1.173871 1.553931 19 8 0 1.832485 -1.155655 -0.136757 20 8 0 1.832476 1.155663 -0.136844 21 6 0 2.449734 0.000028 0.434551 22 1 0 2.298757 0.000068 1.520608 23 1 0 3.525100 0.000023 0.198152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460202 0.000000 3 C 2.440517 1.342987 0.000000 4 C 3.486619 3.196496 2.936500 0.000000 5 C 3.196468 3.486631 3.521277 1.327937 0.000000 6 C 1.342987 2.440516 2.843788 3.521251 2.936465 7 H 3.433273 2.112882 1.089100 3.313939 4.200232 8 H 2.197828 1.088112 2.112392 3.719669 4.141501 9 H 1.088112 2.197829 3.400559 4.141476 3.719621 10 H 3.557455 2.930727 2.793230 1.074828 2.203031 11 H 2.930699 3.557460 3.965052 2.203030 1.074828 12 H 2.112883 3.433273 3.930405 4.200187 3.313880 13 C 2.511219 2.930061 2.591907 3.489031 3.178169 14 H 3.145730 3.637888 3.312556 4.583774 4.239668 15 H 3.270803 3.758478 3.348248 3.365808 2.865526 16 C 2.930066 2.511221 1.509792 3.178153 3.489026 17 H 3.637932 3.145758 2.114466 4.239646 4.583767 18 H 3.758451 3.270785 2.129461 2.865456 3.365759 19 O 4.060108 4.456416 4.217997 2.237374 1.391602 20 O 4.456406 4.060141 3.349421 1.391602 2.237373 21 C 4.808850 4.808873 4.190187 2.239290 2.239290 22 H 5.040025 5.040046 4.245100 3.032282 3.032281 23 H 5.807440 5.807464 5.209385 2.932669 2.932669 6 7 8 9 10 6 C 0.000000 7 H 3.930405 0.000000 8 H 3.400559 2.440966 0.000000 9 H 2.112393 4.299098 2.497232 0.000000 10 H 3.965033 2.927402 3.155979 4.112707 0.000000 11 H 2.793209 4.747209 4.112720 3.155924 2.784836 12 H 1.089100 5.015122 4.299099 2.440969 4.747178 13 C 1.509793 3.571215 4.017306 3.498734 4.082927 14 H 2.114463 4.239163 4.699278 4.046425 5.152551 15 H 2.129463 4.241267 4.823431 4.171678 4.191552 16 C 2.591910 2.219481 3.498735 4.017311 3.510513 17 H 3.312591 2.550251 4.046449 4.699329 4.492361 18 H 3.348220 2.492942 4.171662 4.823397 3.321294 19 O 3.349374 4.911108 5.274866 4.695949 3.296946 20 O 4.217964 3.539415 4.696003 5.274843 2.105520 21 C 4.190144 4.622560 5.606561 5.606522 3.242481 22 H 4.245056 4.688356 5.945725 5.945690 3.981955 23 H 5.209341 5.548540 6.534006 6.533962 3.860801 11 12 13 14 15 11 H 0.000000 12 H 2.927359 0.000000 13 C 3.510541 2.219482 0.000000 14 H 4.492391 2.550267 1.099856 0.000000 15 H 3.321377 2.492929 1.095494 1.742247 0.000000 16 C 4.082929 3.571216 1.560776 2.185937 2.205487 17 H 5.152561 4.239198 2.185937 2.286451 2.898791 18 H 4.191511 4.241233 2.205489 2.898824 2.347595 19 O 2.105519 3.539332 3.138350 4.063423 2.377638 20 O 3.296946 4.911051 3.668329 4.668620 3.328534 21 C 3.242480 4.622483 3.541322 4.439552 2.805239 22 H 3.981956 4.688281 3.249895 3.955878 2.439038 23 H 3.860798 5.548459 4.619111 5.486308 3.812272 16 17 18 19 20 16 C 0.000000 17 H 1.099856 0.000000 18 H 1.095494 1.742246 0.000000 19 O 3.668332 4.668610 3.328509 0.000000 20 O 3.138337 4.063386 2.377579 2.311318 0.000000 21 C 3.541319 4.439524 2.805213 1.429332 1.429332 22 H 3.249899 3.955848 2.439042 2.073635 2.073635 23 H 4.619108 5.486276 3.812246 2.076704 2.076704 21 22 23 21 C 0.000000 22 H 1.096501 0.000000 23 H 1.101043 1.803554 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8124831 0.9139941 0.8670861 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 634.1505516911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000040 0.000000 -0.000082 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.516781939 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-01 1.51D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-02 5.06D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.75D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.89D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.27D-10 2.85D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-13 8.96D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.86D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001388157 -0.000159093 0.000173173 2 6 -0.001388068 0.000159179 0.000173028 3 6 -0.005686941 0.000510706 0.002803184 4 6 0.006426890 0.000010132 -0.003862380 5 6 0.006426878 -0.000010300 -0.003862384 6 6 -0.005687185 -0.000510683 0.002803381 7 1 -0.000774236 0.000037916 0.000420819 8 1 -0.000147784 0.000009366 0.000028449 9 1 -0.000147806 -0.000009363 0.000028472 10 1 0.000526083 -0.000007847 -0.000327603 11 1 0.000526062 0.000007839 -0.000327585 12 1 -0.000774285 -0.000037908 0.000420837 13 6 -0.002171369 -0.000017947 0.000755168 14 1 0.000175736 -0.000022455 0.000226069 15 1 -0.000153526 0.000061402 -0.000316598 16 6 -0.002171536 0.000017851 0.000755091 17 1 0.000175687 0.000022464 0.000226030 18 1 -0.000153559 -0.000061430 -0.000316567 19 8 0.001522832 0.000140708 0.000773152 20 8 0.001522869 -0.000140531 0.000773201 21 6 0.002716513 -0.000000001 -0.000937172 22 1 0.000463676 0.000000002 -0.000070028 23 1 0.000161227 -0.000000009 -0.000339735 ------------------------------------------------------------------- Cartesian Forces: Max 0.006426890 RMS 0.001806541 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 = 0.000000037 at pt 71 Maximum DWI gradient std dev = 0.003751772 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 4.47963 # 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 -2.169185 -0.730510 -0.701212 2 6 0 -2.169220 0.730406 -0.701268 3 6 0 -1.500517 1.423044 0.234543 4 6 0 1.016413 0.663855 -1.147612 5 6 0 1.016419 -0.663929 -1.147562 6 6 0 -1.500457 -1.423043 0.234658 7 1 0 -1.447106 2.509448 0.179661 8 1 0 -2.657147 1.248821 -1.524152 9 1 0 -2.657079 -1.249011 -1.524062 10 1 0 0.508507 1.392221 -1.753636 11 1 0 0.508524 -1.392345 -1.753535 12 1 0 -1.446994 -2.509449 0.179863 13 6 0 -0.860701 -0.780285 1.441770 14 1 0 -1.398414 -1.144147 2.329530 15 1 0 0.157128 -1.172219 1.545186 16 6 0 -0.860705 0.780413 1.441692 17 1 0 -1.398379 1.144359 2.329441 18 1 0 0.157125 1.172365 1.545023 19 8 0 1.835428 -1.155399 -0.135276 20 8 0 1.835419 1.155407 -0.135363 21 6 0 2.456728 0.000028 0.431980 22 1 0 2.313084 0.000068 1.518723 23 1 0 3.530536 0.000023 0.187425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460916 0.000000 3 C 2.441423 1.342629 0.000000 4 C 3.505933 3.217439 2.970127 0.000000 5 C 3.217411 3.505944 3.549737 1.327784 0.000000 6 C 1.342629 2.441422 2.846086 3.549711 2.970093 7 H 3.434336 2.112457 1.089100 3.352132 4.230933 8 H 2.198429 1.088102 2.112145 3.738852 4.158788 9 H 1.088102 2.198429 3.401500 4.158764 3.738805 10 H 3.575419 2.952237 2.826655 1.075059 2.202965 11 H 2.952209 3.575423 3.989374 2.202964 1.075058 12 H 2.112458 3.434336 3.933237 4.230889 3.352074 13 C 2.511370 2.930361 2.592570 3.509130 3.200274 14 H 3.154454 3.646070 3.315096 4.603344 4.260539 15 H 3.263916 3.752124 3.346784 3.370564 2.871869 16 C 2.930366 2.511372 1.509815 3.200258 3.509124 17 H 3.646112 3.154481 2.115820 4.260516 4.603336 18 H 3.752096 3.263898 2.127904 2.871800 3.370515 19 O 4.066663 4.462490 4.232453 2.237252 1.391777 20 O 4.462480 4.066696 3.367036 1.391777 2.237251 21 C 4.818391 4.818413 4.209958 2.238366 2.238366 22 H 5.054958 5.054978 4.268200 3.038307 3.038306 23 H 5.814652 5.814676 5.228642 2.922979 2.922979 6 7 8 9 10 6 C 0.000000 7 H 3.933237 0.000000 8 H 3.401500 2.440566 0.000000 9 H 2.112145 4.300316 2.497832 0.000000 10 H 3.989356 2.968207 3.177200 4.129134 0.000000 11 H 2.826634 4.773439 4.129146 3.177144 2.784566 12 H 1.089100 5.018897 4.300318 2.440568 4.773409 13 C 1.509816 3.571993 4.017609 3.498977 4.099406 14 H 2.115817 4.239465 4.707608 4.055294 5.171243 15 H 2.127906 4.241804 4.816889 4.164846 4.193095 16 C 2.592572 2.219494 3.498978 4.017614 3.529755 17 H 3.315130 2.547037 4.055316 4.707657 4.513221 18 H 3.346756 2.495108 4.164830 4.816855 3.324598 19 O 3.366989 4.930043 5.281334 4.703202 3.296995 20 O 4.232422 3.564777 4.703256 5.281312 2.106082 21 C 4.209915 4.647664 5.615840 5.615801 3.242018 22 H 4.268157 4.714775 5.960006 5.959972 3.987846 23 H 5.228598 5.574423 6.540368 6.540325 3.852089 11 12 13 14 15 11 H 0.000000 12 H 2.968164 0.000000 13 C 3.529783 2.219494 0.000000 14 H 4.513251 2.547052 1.099840 0.000000 15 H 3.324680 2.495095 1.095574 1.742324 0.000000 16 C 4.099407 3.571993 1.560698 2.186622 2.204420 17 H 5.171251 4.239500 2.186621 2.288506 2.898481 18 H 4.193054 4.241770 2.204421 2.898514 2.344584 19 O 2.106082 3.564696 3.145933 4.066095 2.375064 20 O 3.296995 4.929987 3.674686 4.671330 3.325470 21 C 3.242017 4.647589 3.554420 4.446566 2.810970 22 H 3.987847 4.714701 3.269218 3.967601 2.454202 23 H 3.852086 5.574343 4.633057 5.494750 3.820674 16 17 18 19 20 16 C 0.000000 17 H 1.099840 0.000000 18 H 1.095574 1.742323 0.000000 19 O 3.674688 4.671320 3.325446 0.000000 20 O 3.145920 4.066059 2.375006 2.310807 0.000000 21 C 3.554418 4.446539 2.810945 1.429267 1.429267 22 H 3.269222 3.967572 2.454207 2.073396 2.073396 23 H 4.633054 5.494719 3.820648 2.076662 2.076662 21 22 23 21 C 0.000000 22 H 1.096195 0.000000 23 H 1.101303 1.804035 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080409 0.9070832 0.8616181 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 633.0680124761 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.87D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000027 0.000000 -0.000111 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517954511 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-01 1.52D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-02 4.97D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.76D-04 2.28D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-10 2.81D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 8.74D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.82D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001378087 -0.000130573 0.000217263 2 6 -0.001378003 0.000130645 0.000217135 3 6 -0.005132481 0.000394756 0.002502650 4 6 0.005937996 0.000022577 -0.003463435 5 6 0.005937968 -0.000022722 -0.003463422 6 6 -0.005132691 -0.000394732 0.002502815 7 1 -0.000691102 0.000024220 0.000372449 8 1 -0.000142203 0.000007201 0.000029662 9 1 -0.000142224 -0.000007198 0.000029683 10 1 0.000517345 -0.000006700 -0.000320385 11 1 0.000517325 0.000006691 -0.000320369 12 1 -0.000691146 -0.000024212 0.000372464 13 6 -0.002160528 -0.000015846 0.000764609 14 1 0.000129736 -0.000020991 0.000199043 15 1 -0.000159945 0.000057047 -0.000265888 16 6 -0.002160659 0.000015765 0.000764541 17 1 0.000129697 0.000020999 0.000199010 18 1 -0.000159971 -0.000057073 -0.000265863 19 8 0.001448674 0.000161357 0.000683350 20 8 0.001448722 -0.000161197 0.000683382 21 6 0.002653101 -0.000000007 -0.001013301 22 1 0.000458335 0.000000002 -0.000079822 23 1 0.000150142 -0.000000011 -0.000345572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005937996 RMS 0.001661179 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 = 0.000000052 at pt 70 Maximum DWI gradient std dev = 0.003754152 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 4.74314 # 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 -2.173112 -0.730824 -0.700576 2 6 0 -2.173146 0.730720 -0.700632 3 6 0 -1.514349 1.424002 0.241273 4 6 0 1.032573 0.663816 -1.157007 5 6 0 1.032578 -0.663891 -1.156957 6 6 0 -1.514291 -1.424001 0.241389 7 1 0 -1.469063 2.511015 0.191424 8 1 0 -2.661819 1.249075 -1.523101 9 1 0 -2.661752 -1.249266 -1.523010 10 1 0 0.525557 1.392097 -1.764271 11 1 0 0.525573 -1.392221 -1.764169 12 1 0 -1.468952 -2.511016 0.191627 13 6 0 -0.866835 -0.780247 1.443875 14 1 0 -1.395312 -1.145166 2.336707 15 1 0 0.152637 -1.170700 1.537124 16 6 0 -0.866839 0.780374 1.443798 17 1 0 -1.395278 1.145378 2.336617 18 1 0 0.152634 1.170845 1.536961 19 8 0 1.838478 -1.155083 -0.133848 20 8 0 1.838469 1.155091 -0.133935 21 6 0 2.464143 0.000028 0.428990 22 1 0 2.328448 0.000068 1.516429 23 1 0 3.536170 0.000022 0.175591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461544 0.000000 3 C 2.442196 1.342326 0.000000 4 C 3.525587 3.238732 3.003312 0.000000 5 C 3.238705 3.525598 3.577875 1.327707 0.000000 6 C 1.342326 2.442195 2.848004 3.577849 3.003279 7 H 3.435239 2.112096 1.089097 3.389482 4.261029 8 H 2.198950 1.088094 2.111942 3.758335 4.176371 9 H 1.088094 2.198950 3.402291 4.176347 3.758289 10 H 3.594587 2.975188 2.860846 1.075280 2.202950 11 H 2.975160 3.594590 4.014249 2.202949 1.075280 12 H 2.112097 3.435239 3.935593 4.260986 3.389426 13 C 2.511469 2.930594 2.593114 3.529540 3.222676 14 H 3.162553 3.653684 3.317475 4.623103 4.281585 15 H 3.257284 3.745961 3.345229 3.376104 2.879101 16 C 2.930599 2.511471 1.509832 3.222660 3.529534 17 H 3.653725 3.162579 2.117139 4.281562 4.623094 18 H 3.745932 3.257267 2.126436 2.879034 3.376056 19 O 4.073577 4.468850 4.246628 2.237126 1.391940 20 O 4.468841 4.073610 3.384448 1.391940 2.237125 21 C 4.828477 4.828500 4.229816 2.237274 2.237273 22 H 5.070834 5.070854 4.291935 3.044194 3.044193 23 H 5.822174 5.822197 5.247836 2.912807 2.912806 6 7 8 9 10 6 C 0.000000 7 H 3.935594 0.000000 8 H 3.402291 2.440237 0.000000 9 H 2.111943 4.301337 2.498341 0.000000 10 H 4.014232 3.009190 3.199685 4.146558 0.000000 11 H 2.860825 4.799810 4.146569 3.199630 2.784319 12 H 1.089097 5.022031 4.301338 2.440239 4.799781 13 C 1.509832 3.572634 4.017843 3.499159 4.117042 14 H 2.117136 4.239733 4.715352 4.063511 5.190902 15 H 2.126438 4.242151 4.810556 4.158290 4.195975 16 C 2.593116 2.219511 3.499160 4.017847 3.550306 17 H 3.317508 2.544064 4.063533 4.715400 4.535169 18 H 3.345201 2.497283 4.158274 4.810522 3.329588 19 O 3.384402 4.948323 5.287974 4.710701 3.296993 20 O 4.246597 3.589451 4.710755 5.287953 2.106633 21 C 4.229774 4.672430 5.625501 5.625463 3.241352 22 H 4.291893 4.741474 5.975075 5.975041 3.993889 23 H 5.247793 5.599794 6.546813 6.546770 3.842490 11 12 13 14 15 11 H 0.000000 12 H 3.009148 0.000000 13 C 3.550333 2.219512 0.000000 14 H 4.535198 2.544079 1.099819 0.000000 15 H 3.329668 2.497270 1.095661 1.742450 0.000000 16 C 4.117042 3.572635 1.560621 2.187299 2.203346 17 H 5.190908 4.239767 2.187298 2.290544 2.898181 18 H 4.195933 4.242118 2.203347 2.898213 2.341545 19 O 2.106633 3.589371 3.154113 4.069538 2.373700 20 O 3.296993 4.948269 3.681533 4.674676 3.323217 21 C 3.241351 4.672357 3.568505 4.454912 2.818088 22 H 3.993890 4.741402 3.289983 3.981307 2.470886 23 H 3.842488 5.599716 4.647991 5.504670 3.830490 16 17 18 19 20 16 C 0.000000 17 H 1.099819 0.000000 18 H 1.095661 1.742449 0.000000 19 O 3.681535 4.674665 3.323193 0.000000 20 O 3.154100 4.069502 2.373643 2.310174 0.000000 21 C 3.568503 4.454885 2.818064 1.429169 1.429169 22 H 3.289987 3.981279 2.470892 2.073128 2.073128 23 H 4.647988 5.504639 3.830466 2.076579 2.076579 21 22 23 21 C 0.000000 22 H 1.095872 0.000000 23 H 1.101569 1.804560 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8038452 0.9000987 0.8560690 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 631.9844741582 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000016 0.000000 -0.000138 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.519032031 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-01 1.54D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-02 4.88D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.81D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.51D-10 2.89D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.58D-13 8.44D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001367380 -0.000106968 0.000256632 2 6 -0.001367302 0.000107028 0.000256523 3 6 -0.004611999 0.000301742 0.002219300 4 6 0.005469742 0.000031247 -0.003094121 5 6 0.005469703 -0.000031370 -0.003094098 6 6 -0.004612178 -0.000301718 0.002219436 7 1 -0.000611315 0.000014180 0.000325773 8 1 -0.000135846 0.000005373 0.000029978 9 1 -0.000135865 -0.000005371 0.000029996 10 1 0.000501786 -0.000005924 -0.000306471 11 1 0.000501766 0.000005914 -0.000306456 12 1 -0.000611354 -0.000014173 0.000325787 13 6 -0.002134405 -0.000014208 0.000765103 14 1 0.000087241 -0.000019275 0.000174728 15 1 -0.000163417 0.000052067 -0.000218121 16 6 -0.002134501 0.000014140 0.000765040 17 1 0.000087212 0.000019283 0.000174701 18 1 -0.000163437 -0.000052092 -0.000218102 19 8 0.001381522 0.000177187 0.000601178 20 8 0.001381581 -0.000177043 0.000601194 21 6 0.002579902 -0.000000011 -0.001071685 22 1 0.000450435 0.000000002 -0.000088650 23 1 0.000138111 -0.000000012 -0.000347664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005469742 RMS 0.001524756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 69 Maximum DWI gradient std dev = 0.003739379 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.00665 # 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 -2.177355 -0.731100 -0.699769 2 6 0 -2.177390 0.730997 -0.699825 3 6 0 -1.527873 1.424796 0.247763 4 6 0 1.048779 0.663810 -1.166150 5 6 0 1.048784 -0.663884 -1.166100 6 6 0 -1.527815 -1.424795 0.247879 7 1 0 -1.490161 2.512297 0.202590 8 1 0 -2.666683 1.249286 -1.521956 9 1 0 -2.666616 -1.249476 -1.521864 10 1 0 0.543453 1.391997 -1.775304 11 1 0 0.543468 -1.392121 -1.775203 12 1 0 -1.490052 -2.512298 0.202794 13 6 0 -0.873419 -0.780211 1.446171 14 1 0 -1.393337 -1.146160 2.343565 15 1 0 0.147535 -1.169187 1.529995 16 6 0 -0.873424 0.780339 1.446093 17 1 0 -1.393304 1.146372 2.343474 18 1 0 0.147531 1.169331 1.529833 19 8 0 1.841654 -1.154706 -0.132476 20 8 0 1.841645 1.154715 -0.132563 21 6 0 2.471983 0.000028 0.425577 22 1 0 2.344856 0.000068 1.513711 23 1 0 3.541991 0.000022 0.162651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462097 0.000000 3 C 2.442854 1.342071 0.000000 4 C 3.545592 3.260389 3.036014 0.000000 5 C 3.260362 3.545603 3.605656 1.327694 0.000000 6 C 1.342070 2.442853 2.849591 3.605632 3.035981 7 H 3.436003 2.111792 1.089092 3.425868 4.290418 8 H 2.199400 1.088086 2.111776 3.778100 4.194228 9 H 1.088086 2.199401 3.402947 4.194205 3.778053 10 H 3.614846 2.999427 2.895560 1.075491 2.202984 11 H 2.999397 3.614849 4.039538 2.202983 1.075490 12 H 2.111793 3.436002 3.937532 4.290376 3.425812 13 C 2.511518 2.930766 2.593559 3.550248 3.245359 14 H 3.169991 3.660694 3.319684 4.643061 4.302824 15 H 3.250982 3.740063 3.343629 3.382501 2.887301 16 C 2.930770 2.511519 1.509843 3.245343 3.550241 17 H 3.660733 3.170015 2.118403 4.302801 4.643052 18 H 3.740034 3.250964 2.125075 2.887234 3.382453 19 O 4.080895 4.475542 4.260531 2.236992 1.392094 20 O 4.475532 4.080928 3.401654 1.392095 2.236992 21 C 4.839142 4.839164 4.249757 2.236003 2.236002 22 H 5.087681 5.087701 4.316307 3.049922 3.049921 23 H 5.830028 5.830052 5.266948 2.902143 2.902142 6 7 8 9 10 6 C 0.000000 7 H 3.937533 0.000000 8 H 3.402947 2.439971 0.000000 9 H 2.111776 4.302177 2.498762 0.000000 10 H 4.039522 3.050037 3.223279 4.164871 0.000000 11 H 2.895538 4.826157 4.164881 3.223223 2.784118 12 H 1.089092 5.024595 4.302178 2.439973 4.826130 13 C 1.509843 3.573160 4.018014 3.499286 4.135688 14 H 2.118401 4.239983 4.722481 4.071052 5.211380 15 H 2.125077 4.242331 4.804502 4.152077 4.200168 16 C 2.593561 2.219537 3.499287 4.018017 3.571984 17 H 3.319716 2.541361 4.071073 4.722526 4.558036 18 H 3.343602 2.499433 4.152060 4.804467 3.336205 19 O 3.401608 4.965901 5.294803 4.718462 3.296954 20 O 4.260501 3.613349 4.718515 5.294782 2.107180 21 C 4.249715 4.696787 5.635550 5.635511 3.240476 22 H 4.316265 4.768405 5.990938 5.990904 4.000018 23 H 5.266906 5.624560 6.553335 6.553292 3.832035 11 12 13 14 15 11 H 0.000000 12 H 3.049995 0.000000 13 C 3.572009 2.219538 0.000000 14 H 4.558065 2.541375 1.099795 0.000000 15 H 3.336284 2.499420 1.095753 1.742617 0.000000 16 C 4.135687 3.573161 1.560550 2.187958 2.202282 17 H 5.211385 4.240017 2.187957 2.292532 2.897887 18 H 4.200126 4.242299 2.202283 2.897918 2.338518 19 O 2.107179 3.613271 3.162909 4.073821 2.373617 20 O 3.296954 4.965849 3.688891 4.678712 3.321841 21 C 3.240475 4.696715 3.583587 4.464653 2.826634 22 H 4.000018 4.768333 3.312203 3.997072 2.489104 23 H 3.832033 5.624484 4.663907 5.516120 3.841746 16 17 18 19 20 16 C 0.000000 17 H 1.099795 0.000000 18 H 1.095753 1.742616 0.000000 19 O 3.688892 4.678701 3.321817 0.000000 20 O 3.162896 4.073785 2.373562 2.309421 0.000000 21 C 3.583585 4.464625 2.826611 1.429037 1.429037 22 H 3.312207 3.997044 2.489111 2.072836 2.072836 23 H 4.663904 5.516090 3.841722 2.076449 2.076449 21 22 23 21 C 0.000000 22 H 1.095535 0.000000 23 H 1.101838 1.805130 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998963 0.8930456 0.8504352 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 630.8998258086 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000007 0.000000 -0.000162 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.520020098 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-02 4.80D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.77D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.20D-10 2.95D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.47D-13 8.09D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001354823 -0.000087405 0.000289846 2 6 -0.001354766 0.000087441 0.000289740 3 6 -0.004126837 0.000228445 0.001954631 4 6 0.005022333 0.000036974 -0.002752633 5 6 0.005022305 -0.000037108 -0.002752577 6 6 -0.004126992 -0.000228418 0.001954738 7 1 -0.000536220 0.000007274 0.000281742 8 1 -0.000129335 0.000003908 0.000029754 9 1 -0.000129352 -0.000003903 0.000029769 10 1 0.000480819 -0.000005355 -0.000287881 11 1 0.000480807 0.000005361 -0.000287862 12 1 -0.000536254 -0.000007256 0.000281753 13 6 -0.002093958 -0.000012688 0.000757259 14 1 0.000048723 -0.000017419 0.000152995 15 1 -0.000164214 0.000046722 -0.000173999 16 6 -0.002094017 0.000012618 0.000757209 17 1 0.000048703 0.000017431 0.000152974 18 1 -0.000164223 -0.000046741 -0.000173988 19 8 0.001322452 0.000188901 0.000525076 20 8 0.001322547 -0.000188746 0.000525103 21 6 0.002497170 -0.000000031 -0.001111598 22 1 0.000439749 0.000000005 -0.000096389 23 1 0.000125382 -0.000000008 -0.000345663 ------------------------------------------------------------------- Cartesian Forces: Max 0.005022333 RMS 0.001397109 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 = 0.000000061 at pt 69 Maximum DWI gradient std dev = 0.003726809 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.27016 # 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 -2.181943 -0.731345 -0.698782 2 6 0 -2.181977 0.731241 -0.698839 3 6 0 -1.541068 1.425450 0.253990 4 6 0 1.065009 0.663830 -1.175025 5 6 0 1.065015 -0.663905 -1.174975 6 6 0 -1.541010 -1.425449 0.254107 7 1 0 -1.510313 2.513332 0.213093 8 1 0 -2.671747 1.249455 -1.520724 9 1 0 -2.671680 -1.249646 -1.520632 10 1 0 0.562049 1.391926 -1.786591 11 1 0 0.562064 -1.392051 -1.786489 12 1 0 -1.510205 -2.513333 0.213298 13 6 0 -0.880451 -0.780180 1.448651 14 1 0 -1.392551 -1.147114 2.350097 15 1 0 0.141832 -1.167698 1.523869 16 6 0 -0.880456 0.780307 1.448573 17 1 0 -1.392518 1.147327 2.350005 18 1 0 0.141827 1.167841 1.523707 19 8 0 1.844982 -1.154271 -0.131165 20 8 0 1.844974 1.154280 -0.131252 21 6 0 2.480249 0.000028 0.421743 22 1 0 2.362287 0.000068 1.510559 23 1 0 3.547983 0.000021 0.148637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462586 0.000000 3 C 2.443412 1.341855 0.000000 4 C 3.565952 3.282410 3.068189 0.000000 5 C 3.282383 3.565963 3.633044 1.327735 0.000000 6 C 1.341854 2.443411 2.850899 3.633021 3.068157 7 H 3.436645 2.111540 1.089085 3.461187 4.319014 8 H 2.199788 1.088079 2.111639 3.798132 4.212348 9 H 1.088079 2.199788 3.403484 4.212325 3.798086 10 H 3.636083 3.024796 2.930562 1.075689 2.203064 11 H 3.024766 3.636084 4.065099 2.203063 1.075689 12 H 2.111540 3.436645 3.939114 4.318973 3.461133 13 C 2.511521 2.930883 2.593922 3.571226 3.268298 14 H 3.176739 3.667073 3.321718 4.663218 4.324263 15 H 3.245075 3.734499 3.342029 3.389805 2.896520 16 C 2.930886 2.511522 1.509850 3.268282 3.571219 17 H 3.667111 3.176763 2.119599 4.324240 4.663208 18 H 3.734470 3.245057 2.123836 2.896454 3.389756 19 O 4.088665 4.482612 4.274182 2.236848 1.392245 20 O 4.482603 4.088698 3.418658 1.392245 2.236848 21 C 4.850413 4.850435 4.269772 2.234548 2.234547 22 H 5.105504 5.105525 4.341296 3.055465 3.055465 23 H 5.838242 5.838265 5.285961 2.891000 2.891000 6 7 8 9 10 6 C 0.000000 7 H 3.939114 0.000000 8 H 3.403484 2.439761 0.000000 9 H 2.111639 4.302857 2.499101 0.000000 10 H 4.065084 3.090465 3.247833 4.183974 0.000000 11 H 2.930540 4.852328 4.183983 3.247777 2.783977 12 H 1.089085 5.026665 4.302858 2.439763 4.852302 13 C 1.509850 3.573591 4.018128 3.499364 4.155195 14 H 2.119596 4.240226 4.728969 4.077895 5.232531 15 H 2.123838 4.242369 4.798791 4.146270 4.205639 16 C 2.593924 2.219573 3.499364 4.018131 3.594606 17 H 3.321749 2.538944 4.077916 4.729013 4.581658 18 H 3.342002 2.501524 4.146253 4.798756 3.344379 19 O 3.418613 4.982753 5.301850 4.726516 3.296888 20 O 4.274153 3.636420 4.726569 5.301830 2.107728 21 C 4.269731 4.720680 5.645999 5.645961 3.239384 22 H 4.341255 4.795513 6.007590 6.007556 4.006161 23 H 5.285919 5.648650 6.559946 6.559904 3.820773 11 12 13 14 15 11 H 0.000000 12 H 3.090423 0.000000 13 C 3.594630 2.219574 0.000000 14 H 4.581687 2.538958 1.099769 0.000000 15 H 3.344458 2.501511 1.095851 1.742816 0.000000 16 C 4.155193 3.573591 1.560487 2.188593 2.201242 17 H 5.232534 4.240259 2.188592 2.294441 2.897597 18 H 4.205596 4.242337 2.201243 2.897629 2.335538 19 O 2.107727 3.636342 3.172341 4.079011 2.374877 20 O 3.296887 4.982702 3.696778 4.683490 3.321400 21 C 3.239383 4.720609 3.599662 4.475831 2.836628 22 H 4.006161 4.795442 3.335861 4.014929 2.508839 23 H 3.820771 5.648575 4.680789 5.529125 3.854439 16 17 18 19 20 16 C 0.000000 17 H 1.099768 0.000000 18 H 1.095851 1.742815 0.000000 19 O 3.696779 4.683478 3.321376 0.000000 20 O 3.172329 4.078976 2.374822 2.308550 0.000000 21 C 3.599660 4.475803 2.836605 1.428872 1.428872 22 H 3.335865 4.014901 2.508846 2.072525 2.072525 23 H 4.680786 5.529095 3.854416 2.076269 2.076269 21 22 23 21 C 0.000000 22 H 1.095187 0.000000 23 H 1.102109 1.805743 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7961948 0.8859294 0.8447139 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 629.8140271267 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000000 -0.000182 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.520924382 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-01 1.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-02 4.72D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.34D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.73D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.02D-10 3.01D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.36D-13 7.70D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.64D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001339128 -0.000071191 0.000315887 2 6 -0.001339051 0.000071254 0.000315840 3 6 -0.003679392 0.000171648 0.001710327 4 6 0.004596155 0.000040481 -0.002437842 5 6 0.004596070 -0.000040517 -0.002437856 6 6 -0.003679509 -0.000171638 0.001710423 7 1 -0.000466775 0.000002794 0.000241078 8 1 -0.000122979 0.000002744 0.000029266 9 1 -0.000122992 -0.000002747 0.000029279 10 1 0.000455612 -0.000004988 -0.000266003 11 1 0.000455584 0.000004951 -0.000266004 12 1 -0.000466800 -0.000002807 0.000241088 13 6 -0.002039966 -0.000011190 0.000741351 14 1 0.000014651 -0.000015515 0.000133741 15 1 -0.000162688 0.000041317 -0.000134201 16 6 -0.002039993 0.000011166 0.000741272 17 1 0.000014644 0.000015518 0.000133720 18 1 -0.000162704 -0.000041348 -0.000134198 19 8 0.001272786 0.000196613 0.000453516 20 8 0.001272827 -0.000196533 0.000453455 21 6 0.002405464 0.000000013 -0.001131855 22 1 0.000425946 -0.000000005 -0.000102962 23 1 0.000112238 -0.000000020 -0.000339322 ------------------------------------------------------------------- Cartesian Forces: Max 0.004596155 RMS 0.001278180 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 = 0.000000065 at pt 68 Maximum DWI gradient std dev = 0.003749177 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.53367 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186895 -0.731562 -0.697615 2 6 0 -2.186929 0.731458 -0.697672 3 6 0 -1.553922 1.425987 0.259938 4 6 0 1.081238 0.663872 -1.183614 5 6 0 1.081243 -0.663948 -1.183564 6 6 0 -1.553865 -1.425986 0.260055 7 1 0 -1.529460 2.514158 0.222890 8 1 0 -2.677023 1.249589 -1.519408 9 1 0 -2.676957 -1.249779 -1.519316 10 1 0 0.581193 1.391889 -1.797985 11 1 0 0.581206 -1.392015 -1.797882 12 1 0 -1.529352 -2.514159 0.223095 13 6 0 -0.887922 -0.780153 1.451305 14 1 0 -1.392987 -1.148016 2.356302 15 1 0 0.135549 -1.166249 1.518786 16 6 0 -0.887927 0.780280 1.451227 17 1 0 -1.392955 1.148230 2.356209 18 1 0 0.135544 1.166391 1.518624 19 8 0 1.848496 -1.153779 -0.129928 20 8 0 1.848488 1.153788 -0.130015 21 6 0 2.488933 0.000027 0.417507 22 1 0 2.380679 0.000068 1.506973 23 1 0 3.554134 0.000021 0.133632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463020 0.000000 3 C 2.443886 1.341672 0.000000 4 C 3.586659 3.304788 3.099795 0.000000 5 C 3.304761 3.586669 3.660003 1.327820 0.000000 6 C 1.341672 2.443885 2.851973 3.659980 3.099763 7 H 3.437186 2.111332 1.089077 3.495362 4.346750 8 H 2.200119 1.088073 2.111526 3.818422 4.230718 9 H 1.088073 2.200119 3.403920 4.230696 3.818376 10 H 3.658164 3.051123 2.965624 1.075875 2.203186 11 H 3.051093 3.658165 4.090786 2.203186 1.075874 12 H 2.111332 3.437186 3.940395 4.346711 3.495308 13 C 2.511484 2.930954 2.594218 3.592437 3.291451 14 H 3.182787 3.672809 3.323573 4.683560 4.345893 15 H 3.239619 3.729327 3.340464 3.398034 2.906775 16 C 2.930957 2.511485 1.509853 3.291436 3.592430 17 H 3.672846 3.182811 2.120710 4.345869 4.683549 18 H 3.729297 3.239600 2.122728 2.906708 3.397985 19 O 4.096940 4.490112 4.287615 2.236693 1.392394 20 O 4.490103 4.096973 3.435484 1.392394 2.236692 21 C 4.862313 4.862334 4.289856 2.232909 2.232909 22 H 5.124278 5.124299 4.366856 3.060791 3.060791 23 H 5.846845 5.846868 5.304863 2.879419 2.879418 6 7 8 9 10 6 C 0.000000 7 H 3.940395 0.000000 8 H 3.403920 2.439599 0.000000 9 H 2.111526 4.303400 2.499367 0.000000 10 H 4.090772 3.130220 3.273198 4.203761 0.000000 11 H 2.965601 4.878178 4.203769 3.273142 2.783904 12 H 1.089077 5.028317 4.303401 2.439600 4.878153 13 C 1.509854 3.573942 4.018193 3.499398 4.175399 14 H 2.120708 4.240471 4.734806 4.084036 5.254199 15 H 2.122731 4.242287 4.793480 4.140921 4.212320 16 C 2.594220 2.219619 3.499398 4.018195 3.617977 17 H 3.323604 2.536818 4.084056 4.734849 4.605861 18 H 3.340436 2.503525 4.140905 4.793445 3.354004 19 O 3.435440 4.998883 5.309158 4.734907 3.296801 20 O 4.287586 3.658645 4.734960 5.309138 2.108282 21 C 4.289816 4.744071 5.656867 5.656830 3.238080 22 H 4.366815 4.822728 6.025001 6.024967 4.012240 23 H 5.304822 5.672017 6.566680 6.566638 3.808783 11 12 13 14 15 11 H 0.000000 12 H 3.130178 0.000000 13 C 3.618001 2.219619 0.000000 14 H 4.605890 2.536832 1.099742 0.000000 15 H 3.354082 2.503512 1.095954 1.743040 0.000000 16 C 4.175396 3.573943 1.560433 2.189195 2.200237 17 H 5.254201 4.240504 2.189194 2.296246 2.897311 18 H 4.212276 4.242254 2.200238 2.897342 2.332640 19 O 2.108282 3.658568 3.182433 4.085167 2.377520 20 O 3.296801 4.998833 3.705219 4.689055 3.321939 21 C 3.238079 4.744001 3.616707 4.488456 2.848058 22 H 4.012240 4.822658 3.360893 4.034850 2.530029 23 H 3.808781 5.671943 4.698595 5.543669 3.868535 16 17 18 19 20 16 C 0.000000 17 H 1.099742 0.000000 18 H 1.095954 1.743039 0.000000 19 O 3.705219 4.689043 3.321915 0.000000 20 O 3.182421 4.085131 2.377467 2.307567 0.000000 21 C 3.616705 4.488428 2.848035 1.428675 1.428676 22 H 3.360897 4.034822 2.530035 2.072204 2.072204 23 H 4.698592 5.543638 3.868512 2.076034 2.076034 21 22 23 21 C 0.000000 22 H 1.094831 0.000000 23 H 1.102379 1.806395 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927418 0.8787555 0.8389030 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 628.7271647891 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000002 0.000000 -0.000199 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.521750608 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-02 4.66D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.69D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.91D-10 3.05D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.25D-13 7.32D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.58D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001319151 -0.000057609 0.000334351 2 6 -0.001319111 0.000057637 0.000334291 3 6 -0.003272214 0.000128114 0.001488160 4 6 0.004192190 0.000042595 -0.002148435 5 6 0.004192141 -0.000042677 -0.002148395 6 6 -0.003272311 -0.000128096 0.001488228 7 1 -0.000403773 0.000000259 0.000204283 8 1 -0.000116942 0.000001883 0.000028566 9 1 -0.000116952 -0.000001881 0.000028575 10 1 0.000426996 -0.000004693 -0.000242223 11 1 0.000426981 0.000004688 -0.000242212 12 1 -0.000403795 -0.000000252 0.000204290 13 6 -0.001973584 -0.000009551 0.000717798 14 1 -0.000014414 -0.000013634 0.000116745 15 1 -0.000159189 0.000036073 -0.000099413 16 6 -0.001973574 0.000009510 0.000717736 17 1 -0.000014412 0.000013645 0.000116730 18 1 -0.000159191 -0.000036094 -0.000099418 19 8 0.001233708 0.000200429 0.000384472 20 8 0.001233800 -0.000200312 0.000384452 21 6 0.002304664 -0.000000022 -0.001132427 22 1 0.000408866 0.000000002 -0.000107928 23 1 0.000099268 -0.000000012 -0.000328223 ------------------------------------------------------------------- Cartesian Forces: Max 0.004192190 RMS 0.001167956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 68 Maximum DWI gradient std dev = 0.003832276 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.79717 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192228 -0.731753 -0.696272 2 6 0 -2.192262 0.731650 -0.696329 3 6 0 -1.566441 1.426427 0.265597 4 6 0 1.097433 0.663933 -1.191897 5 6 0 1.097438 -0.664009 -1.191847 6 6 0 -1.566384 -1.426426 0.265714 7 1 0 -1.547580 2.514812 0.231960 8 1 0 -2.682531 1.249690 -1.518010 9 1 0 -2.682465 -1.249881 -1.517917 10 1 0 0.600718 1.391886 -1.809343 11 1 0 0.600731 -1.392012 -1.809239 12 1 0 -1.547473 -2.514813 0.232165 13 6 0 -0.895815 -0.780131 1.454117 14 1 0 -1.394644 -1.148858 2.362184 15 1 0 0.128716 -1.164853 1.514747 16 6 0 -0.895820 0.780258 1.454038 17 1 0 -1.394611 1.149072 2.362090 18 1 0 0.128711 1.164994 1.514584 19 8 0 1.852242 -1.153235 -0.128784 20 8 0 1.852234 1.153244 -0.128871 21 6 0 2.498019 0.000027 0.412903 22 1 0 2.399922 0.000068 1.502969 23 1 0 3.560434 0.000020 0.117781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463404 0.000000 3 C 2.444288 1.341517 0.000000 4 C 3.607694 3.327501 3.130800 0.000000 5 C 3.327474 3.607704 3.686505 1.327943 0.000000 6 C 1.341517 2.444287 2.852853 3.686483 3.130768 7 H 3.437641 2.111161 1.089068 3.528344 4.373585 8 H 2.200402 1.088067 2.111432 3.838957 4.249329 9 H 1.088067 2.200402 3.404270 4.249306 3.838911 10 H 3.680940 3.078221 3.000524 1.076048 2.203347 11 H 3.078190 3.680940 4.116452 2.203347 1.076048 12 H 2.111162 3.437641 3.941428 4.373547 3.528291 13 C 2.511414 2.930985 2.594459 3.613827 3.314764 14 H 3.188145 3.677908 3.325250 4.704057 4.367686 15 H 3.234650 3.724583 3.338962 3.407168 2.918032 16 C 2.930987 2.511414 1.509855 3.314749 3.613819 17 H 3.677944 3.188168 2.121730 4.367662 4.704045 18 H 3.724552 3.234631 2.121758 2.917966 3.407118 19 O 4.105779 4.498100 4.300882 2.236526 1.392542 20 O 4.498092 4.105812 3.452184 1.392542 2.236525 21 C 4.874853 4.874874 4.310006 2.231098 2.231097 22 H 5.143935 5.143955 4.392907 3.065860 3.065860 23 H 5.855877 5.855900 5.323658 2.867475 2.867474 6 7 8 9 10 6 C 0.000000 7 H 3.941428 0.000000 8 H 3.404270 2.439475 0.000000 9 H 2.111432 4.303829 2.499571 0.000000 10 H 4.116440 3.169079 3.299215 4.224116 0.000000 11 H 3.000500 4.903571 4.224123 3.299159 2.783899 12 H 1.089068 5.029625 4.303830 2.439477 4.903548 13 C 1.509855 3.574230 4.018216 3.499395 4.196122 14 H 2.121727 4.240722 4.739999 4.089483 5.276219 15 H 2.121761 4.242104 4.788605 4.136063 4.220103 16 C 2.594460 2.219673 3.499396 4.018219 3.641891 17 H 3.325280 2.534976 4.089503 4.740042 4.630459 18 H 3.338934 2.505411 4.136046 4.788569 3.364931 19 O 3.452139 5.014329 5.316781 4.743690 3.296700 20 O 4.300854 3.680054 4.743743 5.316762 2.108845 21 C 4.309966 4.766944 5.668173 5.668135 3.236572 22 H 4.392866 4.849967 6.043112 6.043078 4.018172 23 H 5.323617 5.694649 6.573591 6.573549 3.796184 11 12 13 14 15 11 H 0.000000 12 H 3.169037 0.000000 13 C 3.641914 2.219673 0.000000 14 H 4.630487 2.534990 1.099716 0.000000 15 H 3.365008 2.505398 1.096061 1.743282 0.000000 16 C 4.196117 3.574230 1.560389 2.189758 2.199276 17 H 5.276219 4.240755 2.189757 2.297929 2.897026 18 H 4.220057 4.242072 2.199277 2.897058 2.329847 19 O 2.108844 3.679978 3.193211 4.092335 2.381568 20 O 3.296700 5.014280 3.714238 4.695449 3.323487 21 C 3.236571 4.766875 3.634678 4.502494 2.860874 22 H 4.018172 4.849898 3.387179 4.056724 2.552559 23 H 3.796183 5.694575 4.717264 5.559681 3.883958 16 17 18 19 20 16 C 0.000000 17 H 1.099716 0.000000 18 H 1.096061 1.743281 0.000000 19 O 3.714238 4.695436 3.323462 0.000000 20 O 3.193199 4.092298 2.381515 2.306479 0.000000 21 C 3.634675 4.502466 2.860851 1.428449 1.428449 22 H 3.387183 4.056696 2.552565 2.071878 2.071878 23 H 4.717261 5.559650 3.883934 2.075744 2.075744 21 22 23 21 C 0.000000 22 H 1.094471 0.000000 23 H 1.102643 1.807079 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7895385 0.8715292 0.8330007 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 627.6393755143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.87D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000210 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.522504440 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-02 4.66D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.65D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.80D-10 3.10D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.15D-13 6.96D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001294280 -0.000046225 0.000345051 2 6 -0.001294256 0.000046246 0.000345006 3 6 -0.002906697 0.000095212 0.001288796 4 6 0.003809924 0.000043280 -0.001883416 5 6 0.003809873 -0.000043350 -0.001883374 6 6 -0.002906767 -0.000095197 0.001288846 7 1 -0.000347790 -0.000000970 0.000171737 8 1 -0.000111274 0.000001248 0.000027718 9 1 -0.000111281 -0.000001247 0.000027724 10 1 0.000396179 -0.000004553 -0.000217502 11 1 0.000396166 0.000004548 -0.000217491 12 1 -0.000347806 0.000000977 0.000171741 13 6 -0.001896117 -0.000007984 0.000687353 14 1 -0.000038047 -0.000011840 0.000101828 15 1 -0.000154011 0.000031143 -0.000070035 16 6 -0.001896075 0.000007950 0.000687288 17 1 -0.000038035 0.000011851 0.000101816 18 1 -0.000154010 -0.000031163 -0.000070047 19 8 0.001206591 0.000200004 0.000316341 20 8 0.001206692 -0.000199895 0.000316311 21 6 0.002195835 -0.000000023 -0.001112415 22 1 0.000388193 0.000000001 -0.000110986 23 1 0.000086992 -0.000000012 -0.000312289 ------------------------------------------------------------------- Cartesian Forces: Max 0.003809924 RMS 0.001066168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 68 Maximum DWI gradient std dev = 0.003998060 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.06068 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197956 -0.731923 -0.694761 2 6 0 -2.197989 0.731820 -0.694818 3 6 0 -1.578644 1.426789 0.270966 4 6 0 1.113556 0.664010 -1.199850 5 6 0 1.113560 -0.664086 -1.199800 6 6 0 -1.578587 -1.426788 0.271084 7 1 0 -1.564700 2.515328 0.240308 8 1 0 -2.688293 1.249766 -1.516530 9 1 0 -2.688228 -1.249956 -1.516437 10 1 0 0.620464 1.391915 -1.820531 11 1 0 0.620476 -1.392041 -1.820427 12 1 0 -1.564594 -2.515328 0.240514 13 6 0 -0.904106 -0.780113 1.457063 14 1 0 -1.397478 -1.149634 2.367755 15 1 0 0.121372 -1.163518 1.511710 16 6 0 -0.904111 0.780240 1.456984 17 1 0 -1.397444 1.149849 2.367661 18 1 0 0.121367 1.163658 1.511546 19 8 0 1.856276 -1.152646 -0.127761 20 8 0 1.856269 1.152656 -0.127848 21 6 0 2.507483 0.000027 0.407984 22 1 0 2.419848 0.000068 1.498581 23 1 0 3.566883 0.000019 0.101298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463744 0.000000 3 C 2.444630 1.341383 0.000000 4 C 3.629029 3.350520 3.161182 0.000000 5 C 3.350493 3.629039 3.712530 1.328096 0.000000 6 C 1.341383 2.444629 2.853576 3.712508 3.161150 7 H 3.438024 2.111023 1.089060 3.560124 4.399507 8 H 2.200643 1.088061 2.111351 3.859722 4.268166 9 H 1.088061 2.200643 3.404548 4.268144 3.859676 10 H 3.704259 3.105903 3.035071 1.076210 2.203540 11 H 3.105871 3.704258 4.141963 2.203540 1.076210 12 H 2.111023 3.438024 3.942260 4.399469 3.560072 13 C 2.511318 2.930984 2.594657 3.635332 3.338167 14 H 3.192844 3.682397 3.326755 4.724659 4.389592 15 H 3.230181 3.720284 3.337543 3.417140 2.930214 16 C 2.930986 2.511318 1.509854 3.338152 3.635323 17 H 3.682433 3.192867 2.122654 4.389567 4.724646 18 H 3.720253 3.230161 2.120923 2.930146 3.417088 19 O 4.115251 4.506644 4.314064 2.236347 1.392690 20 O 4.506636 4.115284 3.468837 1.392690 2.236347 21 C 4.888042 4.888063 4.330226 2.229134 2.229133 22 H 5.164365 5.164386 4.419333 3.070627 3.070627 23 H 5.865392 5.865415 5.342370 2.855291 2.855291 6 7 8 9 10 6 C 0.000000 7 H 3.942260 0.000000 8 H 3.404548 2.439383 0.000000 9 H 2.111351 4.304165 2.499722 0.000000 10 H 4.141951 3.206877 3.325733 4.244926 0.000000 11 H 3.035046 4.928403 4.244932 3.325676 2.783955 12 H 1.089060 5.030656 4.304165 2.439384 4.928380 13 C 1.509855 3.574466 4.018207 3.499364 4.217184 14 H 2.122651 4.240983 4.744576 4.094270 5.298425 15 H 2.120926 4.241840 4.784182 4.131706 4.228848 16 C 2.594658 2.219732 3.499364 4.018209 3.666140 17 H 3.326786 2.533404 4.094291 4.744618 4.655266 18 H 3.337514 2.507165 4.131689 4.784145 3.376971 19 O 3.468792 5.029173 5.324789 4.752937 3.296588 20 O 4.314037 3.700735 4.752990 5.324770 2.109415 21 C 4.330186 4.789313 5.679938 5.679900 3.234883 22 H 4.419293 4.877130 6.061827 6.061793 4.023869 23 H 5.342329 5.716576 6.580765 6.580724 3.783145 11 12 13 14 15 11 H 0.000000 12 H 3.206834 0.000000 13 C 3.666163 2.219732 0.000000 14 H 4.655295 2.533418 1.099692 0.000000 15 H 3.377049 2.507152 1.096171 1.743535 0.000000 16 C 4.217179 3.574466 1.560353 2.190280 2.198364 17 H 5.298423 4.241016 2.190279 2.299483 2.896744 18 H 4.228800 4.241808 2.198366 2.896775 2.327177 19 O 2.109415 3.700659 3.204709 4.100552 2.387022 20 O 3.296588 5.029125 3.723870 4.702706 3.326061 21 C 3.234882 4.789245 3.653509 4.517870 2.874991 22 H 4.023869 4.877062 3.414539 4.080350 2.576256 23 H 3.783144 5.716504 4.736713 5.577044 3.900593 16 17 18 19 20 16 C 0.000000 17 H 1.099691 0.000000 18 H 1.096171 1.743534 0.000000 19 O 3.723869 4.702692 3.326034 0.000000 20 O 3.204697 4.100515 2.386968 2.305302 0.000000 21 C 3.653506 4.517840 2.874967 1.428198 1.428198 22 H 3.414542 4.080320 2.576261 2.071558 2.071558 23 H 4.736710 5.577012 3.900569 2.075400 2.075400 21 22 23 21 C 0.000000 22 H 1.094113 0.000000 23 H 1.102899 1.807786 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7865843 0.8642533 0.8270039 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 626.5504725546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000006 0.000000 -0.000216 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.523191258 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-02 4.66D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-04 2.40D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-10 3.13D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.07D-13 7.05D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.42D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001264385 -0.000036767 0.000348222 2 6 -0.001264377 0.000036783 0.000348195 3 6 -0.002582045 0.000070812 0.001111955 4 6 0.003448072 0.000042496 -0.001640962 5 6 0.003448017 -0.000042550 -0.001640920 6 6 -0.002582088 -0.000070801 0.001111986 7 1 -0.000299001 -0.000001360 0.000143518 8 1 -0.000106013 0.000000797 0.000026751 9 1 -0.000106016 -0.000000796 0.000026755 10 1 0.000364177 -0.000004521 -0.000192779 11 1 0.000364163 0.000004515 -0.000192770 12 1 -0.000299012 0.000001364 0.000143521 13 6 -0.001808711 -0.000006652 0.000650690 14 1 -0.000056187 -0.000010199 0.000088794 15 1 -0.000147550 0.000026625 -0.000046152 16 6 -0.001808641 0.000006626 0.000650618 17 1 -0.000056167 0.000010212 0.000088783 18 1 -0.000147545 -0.000026646 -0.000046169 19 8 0.001191842 0.000195094 0.000247627 20 8 0.001191949 -0.000194996 0.000247585 21 6 0.002079408 -0.000000022 -0.001072138 22 1 0.000363902 0.000000001 -0.000111625 23 1 0.000076207 -0.000000012 -0.000291485 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448072 RMS 0.000972224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 69 Maximum DWI gradient std dev = 0.004230887 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.32419 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204090 -0.732074 -0.693095 2 6 0 -2.204124 0.731971 -0.693152 3 6 0 -1.590567 1.427088 0.276053 4 6 0 1.129563 0.664098 -1.207449 5 6 0 1.129567 -0.664174 -1.207398 6 6 0 -1.590510 -1.427087 0.276170 7 1 0 -1.580887 2.515734 0.247966 8 1 0 -2.694341 1.249820 -1.514969 9 1 0 -2.694276 -1.250010 -1.514876 10 1 0 0.640280 1.391970 -1.831433 11 1 0 0.640291 -1.392097 -1.831328 12 1 0 -1.580782 -2.515735 0.248172 13 6 0 -0.912767 -0.780099 1.460119 14 1 0 -1.401414 -1.150346 2.373033 15 1 0 0.113561 -1.162252 1.509598 16 6 0 -0.912772 0.780226 1.460039 17 1 0 -1.401379 1.150562 2.372939 18 1 0 0.113556 1.162391 1.509433 19 8 0 1.860673 -1.152024 -0.126897 20 8 0 1.860666 1.152034 -0.126985 21 6 0 2.517296 0.000027 0.402822 22 1 0 2.440236 0.000069 1.493865 23 1 0 3.573501 0.000019 0.084470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464044 0.000000 3 C 2.444921 1.341267 0.000000 4 C 3.650630 3.373807 3.190930 0.000000 5 C 3.373780 3.650639 3.738065 1.328272 0.000000 6 C 1.341267 2.444920 2.854175 3.738044 3.190898 7 H 3.438348 2.110910 1.089052 3.590728 4.424530 8 H 2.200846 1.088055 2.111279 3.880706 4.287219 9 H 1.088055 2.200846 3.404769 4.287197 3.880660 10 H 3.727978 3.133994 3.069105 1.076361 2.203759 11 H 3.133961 3.727976 4.167203 2.203758 1.076360 12 H 2.110910 3.438348 3.942934 4.424493 3.590675 13 C 2.511205 2.930961 2.594822 3.656875 3.361579 14 H 3.196933 3.686320 3.328104 4.745303 4.411544 15 H 3.226207 3.716430 3.336220 3.427850 2.943198 16 C 2.930963 2.511206 1.509855 3.361563 3.656865 17 H 3.686356 3.196956 2.123485 4.411517 4.745289 18 H 3.716397 3.226187 2.120218 2.943129 3.427796 19 O 4.125438 4.515823 4.327267 2.236160 1.392837 20 O 4.515815 4.125472 3.485556 1.392837 2.236160 21 C 4.901887 4.901909 4.350530 2.227053 2.227053 22 H 5.185421 5.185441 4.445989 3.075044 3.075043 23 H 5.875468 5.875492 5.361047 2.843042 2.843042 6 7 8 9 10 6 C 0.000000 7 H 3.942934 0.000000 8 H 3.404769 2.439316 0.000000 9 H 2.111280 4.304425 2.499829 0.000000 10 H 4.167193 3.243506 3.352618 4.266090 0.000000 11 H 3.069079 4.952600 4.266096 3.352561 2.784067 12 H 1.089052 5.031469 4.304426 2.439317 4.952578 13 C 1.509855 3.574663 4.018174 3.499312 4.238414 14 H 2.123482 4.241258 4.748581 4.098446 5.320660 15 H 2.120221 4.241515 4.780210 4.127843 4.238392 16 C 2.594823 2.219795 3.499312 4.018176 3.690527 17 H 3.328135 2.532079 4.098467 4.748624 4.680106 18 H 3.336191 2.508779 4.127825 4.780172 3.389916 19 O 3.485511 5.043541 5.333268 4.762735 3.296469 20 O 4.327241 3.720827 4.762788 5.333249 2.109989 21 C 4.350490 4.811223 5.692193 5.692156 3.233047 22 H 4.445949 4.904107 6.081023 6.080989 4.029248 23 H 5.361006 5.737880 6.588327 6.588285 3.769881 11 12 13 14 15 11 H 0.000000 12 H 3.243462 0.000000 13 C 3.690550 2.219795 0.000000 14 H 4.680135 2.532093 1.099669 0.000000 15 H 3.389994 2.508766 1.096284 1.743793 0.000000 16 C 4.238407 3.574664 1.560325 2.190762 2.197507 17 H 5.320657 4.241291 2.190761 2.300909 2.896465 18 H 4.238342 4.241482 2.197508 2.896497 2.324643 19 O 2.109989 3.720752 3.216974 4.109850 2.393871 20 O 3.296469 5.043494 3.734162 4.710861 3.329669 21 C 3.233046 4.811155 3.673120 4.534466 2.890292 22 H 4.029248 4.904039 3.442736 4.105444 2.600894 23 H 3.769879 5.737808 4.756847 5.595592 3.918296 16 17 18 19 20 16 C 0.000000 17 H 1.099669 0.000000 18 H 1.096284 1.743793 0.000000 19 O 3.734160 4.710846 3.329641 0.000000 20 O 3.216962 4.109812 2.393817 2.304058 0.000000 21 C 3.673116 4.534435 2.890266 1.427928 1.427928 22 H 3.442738 4.105412 2.600898 2.071251 2.071251 23 H 4.756843 5.595558 3.918271 2.075008 2.075008 21 22 23 21 C 0.000000 22 H 1.093761 0.000000 23 H 1.103140 1.808504 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7838767 0.8569278 0.8209079 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 625.4597561251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000018 0.000000 -0.000217 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523815937 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-02 4.66D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-04 2.42D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.56D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.64D-10 3.16D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.00D-13 7.10D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.53D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001229705 -0.000029012 0.000344633 2 6 -0.001229713 0.000029023 0.000344622 3 6 -0.002295579 0.000053027 0.000956408 4 6 0.003104757 0.000040160 -0.001419272 5 6 0.003104698 -0.000040202 -0.001419229 6 6 -0.002295596 -0.000053020 0.000956422 7 1 -0.000257099 -0.000001295 0.000119417 8 1 -0.000101182 0.000000488 0.000025701 9 1 -0.000101181 -0.000000488 0.000025702 10 1 0.000331649 -0.000004476 -0.000168676 11 1 0.000331635 0.000004470 -0.000168667 12 1 -0.000257105 0.000001297 0.000119418 13 6 -0.001712459 -0.000005616 0.000608259 14 1 -0.000069056 -0.000008730 0.000077341 15 1 -0.000140074 0.000022526 -0.000027484 16 6 -0.001712365 0.000005595 0.000608182 17 1 -0.000069028 0.000008743 0.000077332 18 1 -0.000140067 -0.000022548 -0.000027507 19 8 0.001188703 0.000185465 0.000177678 20 8 0.001188816 -0.000185375 0.000177625 21 6 0.001956232 -0.000000021 -0.001012377 22 1 0.000336095 0.000000000 -0.000109408 23 1 0.000067624 -0.000000012 -0.000266119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003104757 RMS 0.000885358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 69 Maximum DWI gradient std dev = 0.004478842 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.58770 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210647 -0.732207 -0.691287 2 6 0 -2.210681 0.732104 -0.691344 3 6 0 -1.602256 1.427338 0.280867 4 6 0 1.145405 0.664193 -1.214664 5 6 0 1.145409 -0.664270 -1.214613 6 6 0 -1.602200 -1.427337 0.280985 7 1 0 -1.596241 2.516058 0.254979 8 1 0 -2.700714 1.249856 -1.513324 9 1 0 -2.700649 -1.250046 -1.513231 10 1 0 0.660018 1.392050 -1.841940 11 1 0 0.660028 -1.392177 -1.841835 12 1 0 -1.596136 -2.516058 0.255185 13 6 0 -0.921766 -0.780090 1.463250 14 1 0 -1.406351 -1.150997 2.378036 15 1 0 0.105329 -1.161059 1.508304 16 6 0 -0.921770 0.780217 1.463171 17 1 0 -1.406314 1.151214 2.377941 18 1 0 0.105325 1.161196 1.508138 19 8 0 1.865519 -1.151382 -0.126239 20 8 0 1.865512 1.151393 -0.126327 21 6 0 2.527427 0.000027 0.397510 22 1 0 2.460818 0.000069 1.488901 23 1 0 3.580327 0.000018 0.067647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464311 0.000000 3 C 2.445170 1.341166 0.000000 4 C 3.672457 3.397321 3.220038 0.000000 5 C 3.397293 3.672466 3.763103 1.328463 0.000000 6 C 1.341166 2.445170 2.854675 3.763083 3.220006 7 H 3.438624 2.110819 1.089044 3.620204 4.448689 8 H 2.201019 1.088049 2.111215 3.901901 4.306480 9 H 1.088049 2.201019 3.404944 4.306458 3.901854 10 H 3.751958 3.162327 3.102489 1.076499 2.203994 11 H 3.162293 3.751955 4.192071 2.203994 1.076499 12 H 2.110819 3.438624 3.943485 4.448652 3.620151 13 C 2.511083 2.930923 2.594964 3.678366 3.384905 14 H 3.200472 3.689730 3.329311 4.765907 4.433453 15 H 3.222710 3.713007 3.335004 3.439166 2.956830 16 C 2.930924 2.511084 1.509858 3.384889 3.678355 17 H 3.689767 3.200495 2.124231 4.433426 4.765891 18 H 3.712973 3.222689 2.119637 2.956760 3.439109 19 O 4.136438 4.525734 4.340622 2.235967 1.392981 20 O 4.525727 4.136472 3.502481 1.392982 2.235967 21 C 4.916400 4.916422 4.370939 2.224906 2.224906 22 H 5.206922 5.206943 4.472697 3.079065 3.079065 23 H 5.886214 5.886238 5.379766 2.830954 2.830954 6 7 8 9 10 6 C 0.000000 7 H 3.943485 0.000000 8 H 3.404944 2.439267 0.000000 9 H 2.111215 4.304628 2.499903 0.000000 10 H 4.192061 3.278898 3.379753 4.287517 0.000000 11 H 3.102462 4.976111 4.287522 3.379694 2.784226 12 H 1.089044 5.032116 4.304628 2.439267 4.976090 13 C 1.509858 3.574833 4.018126 3.499246 4.259638 14 H 2.124228 4.241547 4.752068 4.102069 5.342767 15 H 2.119639 4.241150 4.776675 4.124452 4.248550 16 C 2.594965 2.219861 3.499246 4.018127 3.714855 17 H 3.329342 2.530976 4.102090 4.752112 4.704798 18 H 3.334974 2.510256 4.124433 4.776636 3.403527 19 O 3.502435 5.057591 5.342325 4.773193 3.296348 20 O 4.340596 3.740514 4.773246 5.342307 2.110559 21 C 4.370899 4.832739 5.704982 5.704944 3.231111 22 H 4.472657 4.930771 6.100553 6.100519 4.034228 23 H 5.379725 5.758682 6.596442 6.596400 3.756658 11 12 13 14 15 11 H 0.000000 12 H 3.278853 0.000000 13 C 3.714877 2.219861 0.000000 14 H 4.704827 2.530990 1.099649 0.000000 15 H 3.403607 2.510242 1.096399 1.744050 0.000000 16 C 4.259629 3.574833 1.560307 2.191206 2.196707 17 H 5.342762 4.241581 2.191205 2.302211 2.896193 18 H 4.248497 4.241116 2.196708 2.896226 2.322255 19 O 2.110559 3.740439 3.230061 4.120258 2.402102 20 O 3.296347 5.057545 3.745171 4.719949 3.334321 21 C 3.231110 4.832672 3.693415 4.552137 2.906638 22 H 4.034228 4.930703 3.471481 4.131648 2.626199 23 H 3.756657 5.758610 4.777564 5.615130 3.936903 16 17 18 19 20 16 C 0.000000 17 H 1.099648 0.000000 18 H 1.096399 1.744050 0.000000 19 O 3.745167 4.719932 3.334290 0.000000 20 O 3.230049 4.120219 2.402047 2.302775 0.000000 21 C 3.693411 4.552104 2.906610 1.427648 1.427648 22 H 3.471483 4.131615 2.626202 2.070966 2.070966 23 H 4.777559 5.615096 3.936875 2.074580 2.074580 21 22 23 21 C 0.000000 22 H 1.093422 0.000000 23 H 1.103363 1.809216 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7814124 0.8495502 0.8147054 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 624.3660097744 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000036 0.000000 -0.000210 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.524382783 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-02 4.67D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.52D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.58D-10 3.19D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.94D-13 7.04D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.50D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001190712 -0.000022737 0.000335425 2 6 -0.001190737 0.000022744 0.000335429 3 6 -0.002043588 0.000040147 0.000820371 4 6 0.002778601 0.000036506 -0.001216839 5 6 0.002778539 -0.000036537 -0.001216792 6 6 -0.002043584 -0.000040143 0.000820369 7 1 -0.000221461 -0.000001025 0.000099052 8 1 -0.000096791 0.000000284 0.000024629 9 1 -0.000096786 -0.000000284 0.000024627 10 1 0.000298831 -0.000004323 -0.000145499 11 1 0.000298817 0.000004318 -0.000145491 12 1 -0.000221462 0.000001026 0.000099051 13 6 -0.001608228 -0.000004819 0.000560399 14 1 -0.000077101 -0.000007419 0.000067176 15 1 -0.000131803 0.000018828 -0.000013557 16 6 -0.001608113 0.000004801 0.000560317 17 1 -0.000077067 0.000007433 0.000067168 18 1 -0.000131794 -0.000018849 -0.000013584 19 8 0.001194966 0.000171096 0.000106860 20 8 0.001195085 -0.000171014 0.000106797 21 6 0.001827399 -0.000000019 -0.000934969 22 1 0.000305171 0.000000000 -0.000104062 23 1 0.000061816 -0.000000012 -0.000236879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778601 RMS 0.000804869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.004664373 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.85121 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217646 -0.732325 -0.689350 2 6 0 -2.217680 0.732222 -0.689407 3 6 0 -1.613769 1.427551 0.285423 4 6 0 1.161027 0.664291 -1.221469 5 6 0 1.161031 -0.664368 -1.221418 6 6 0 -1.613712 -1.427549 0.285541 7 1 0 -1.610882 2.516318 0.261403 8 1 0 -2.707466 1.249880 -1.511585 9 1 0 -2.707401 -1.250070 -1.511492 10 1 0 0.679518 1.392149 -1.851941 11 1 0 0.679527 -1.392276 -1.851835 12 1 0 -1.610777 -2.516319 0.261608 13 6 0 -0.931063 -0.780086 1.466418 14 1 0 -1.412164 -1.151589 2.382778 15 1 0 0.096727 -1.159943 1.507701 16 6 0 -0.931066 0.780213 1.466338 17 1 0 -1.412124 1.151807 2.382683 18 1 0 0.096724 1.160079 1.507532 19 8 0 1.870912 -1.150739 -0.125839 20 8 0 1.870905 1.150751 -0.125927 21 6 0 2.537844 0.000027 0.392152 22 1 0 2.481294 0.000069 1.483792 23 1 0 3.587427 0.000017 0.051232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464548 0.000000 3 C 2.445387 1.341076 0.000000 4 C 3.694471 3.421018 3.248505 0.000000 5 C 3.420990 3.694480 3.787639 1.328659 0.000000 6 C 1.341076 2.445386 2.855100 3.787618 3.248472 7 H 3.438863 2.110744 1.089036 3.648616 4.472027 8 H 2.201167 1.088043 2.111157 3.923305 4.325946 9 H 1.088043 2.201167 3.405083 4.325925 3.923258 10 H 3.776051 3.190727 3.135082 1.076625 2.204240 11 H 3.190692 3.776048 4.216456 2.204239 1.076625 12 H 2.110745 3.438863 3.943943 4.471990 3.648562 13 C 2.510958 2.930877 2.595091 3.699704 3.408037 14 H 3.203522 3.692685 3.330391 4.786369 4.455216 15 H 3.219660 3.709993 3.333899 3.450932 2.970930 16 C 2.930878 2.510959 1.509864 3.408020 3.699691 17 H 3.692723 3.203546 2.124898 4.455187 4.786351 18 H 3.709958 3.219638 2.119169 2.970858 3.450873 19 O 4.148363 4.536489 4.354275 2.235772 1.393120 20 O 4.536482 4.148398 3.519770 1.393120 2.235772 21 C 4.931599 4.931622 4.391481 2.222757 2.222756 22 H 5.228669 5.228689 4.499259 3.082650 3.082650 23 H 5.897767 5.897791 5.398624 2.819299 2.819299 6 7 8 9 10 6 C 0.000000 7 H 3.943943 0.000000 8 H 3.405083 2.439231 0.000000 9 H 2.111157 4.304787 2.499950 0.000000 10 H 4.216447 3.312991 3.407014 4.309111 0.000000 11 H 3.135054 4.998886 4.309116 3.406954 2.784425 12 H 1.089036 5.032637 4.304788 2.439232 4.998865 13 C 1.509864 3.574982 4.018069 3.499173 4.280664 14 H 2.124895 4.241848 4.755095 4.105202 5.364567 15 H 2.119172 4.240765 4.773556 4.121502 4.259109 16 C 2.595092 2.219928 3.499173 4.018070 3.738906 17 H 3.330424 2.530064 4.105223 4.755140 4.729140 18 H 3.333868 2.511602 4.121482 4.773515 3.417537 19 O 3.519724 5.071504 5.352085 4.784438 3.296229 20 O 4.354250 3.760006 4.784492 5.352067 2.111114 21 C 4.391442 4.853942 5.718359 5.718322 3.229138 22 H 4.499219 4.956980 6.120257 6.120222 4.038737 23 H 5.398583 5.779132 6.605319 6.605277 3.743799 11 12 13 14 15 11 H 0.000000 12 H 3.312945 0.000000 13 C 3.738928 2.219929 0.000000 14 H 4.729170 2.530079 1.099631 0.000000 15 H 3.417618 2.511588 1.096517 1.744300 0.000000 16 C 4.280653 3.574983 1.560299 2.191615 2.195968 17 H 5.364560 4.241883 2.191614 2.303396 2.895930 18 H 4.259052 4.240730 2.195969 2.895964 2.320022 19 O 2.111113 3.759930 3.244030 4.131796 2.411694 20 O 3.296229 5.071459 3.756957 4.730001 3.340023 21 C 3.229137 4.853875 3.714290 4.570708 2.923873 22 H 4.038737 4.956913 3.500446 4.158546 2.651859 23 H 3.743798 5.779060 4.798758 5.635443 3.956235 16 17 18 19 20 16 C 0.000000 17 H 1.099630 0.000000 18 H 1.096517 1.744299 0.000000 19 O 3.756951 4.729981 3.339989 0.000000 20 O 3.244018 4.131756 2.411637 2.301490 0.000000 21 C 3.714284 4.570674 2.923844 1.427367 1.427368 22 H 3.500447 4.158510 2.651860 2.070709 2.070709 23 H 4.798752 5.635406 3.956206 2.074131 2.074131 21 22 23 21 C 0.000000 22 H 1.093104 0.000000 23 H 1.103563 1.809906 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7791890 0.8421161 0.8083884 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 623.2677733883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.92D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000060 0.000000 -0.000197 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.524895656 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-02 4.68D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-04 2.44D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.48D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.53D-10 3.20D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.90D-13 6.92D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.48D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001148061 -0.000017669 0.000321866 2 6 -0.001148101 0.000017673 0.000321883 3 6 -0.001822127 0.000030775 0.000701906 4 6 0.002469334 0.000031949 -0.001032626 5 6 0.002469270 -0.000031971 -0.001032577 6 6 -0.001822106 -0.000030775 0.000701890 7 1 -0.000191327 -0.000000715 0.000081983 8 1 -0.000092840 0.000000154 0.000023602 9 1 -0.000092832 -0.000000154 0.000023598 10 1 0.000265813 -0.000004008 -0.000123437 11 1 0.000265799 0.000004003 -0.000123430 12 1 -0.000191324 0.000000715 0.000081980 13 6 -0.001496937 -0.000004171 0.000507652 14 1 -0.000080864 -0.000006239 0.000058053 15 1 -0.000122915 0.000015518 -0.000003831 16 6 -0.001496804 0.000004153 0.000507566 17 1 -0.000080825 0.000006252 0.000058047 18 1 -0.000122904 -0.000015540 -0.000003861 19 8 0.001207047 0.000152355 0.000036691 20 8 0.001207172 -0.000152278 0.000036620 21 6 0.001694546 -0.000000016 -0.000843061 22 1 0.000271926 0.000000001 -0.000095628 23 1 0.000059060 -0.000000011 -0.000204886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002469334 RMS 0.000730288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 68 Maximum DWI gradient std dev = 0.004704110 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 7.11471 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225109 -0.732431 -0.687296 2 6 0 -2.225143 0.732328 -0.687353 3 6 0 -1.625162 1.427734 0.289737 4 6 0 1.176371 0.664387 -1.227833 5 6 0 1.176374 -0.664464 -1.227781 6 6 0 -1.625105 -1.427733 0.289854 7 1 0 -1.624936 2.516532 0.267295 8 1 0 -2.714662 1.249895 -1.509740 9 1 0 -2.714595 -1.250085 -1.509647 10 1 0 0.698595 1.392262 -1.861314 11 1 0 0.698604 -1.392390 -1.861208 12 1 0 -1.624830 -2.516532 0.267499 13 6 0 -0.940612 -0.780086 1.469575 14 1 0 -1.418708 -1.152126 2.387269 15 1 0 0.087812 -1.158910 1.507637 16 6 0 -0.940614 0.780213 1.469494 17 1 0 -1.418666 1.152345 2.387174 18 1 0 0.087811 1.159045 1.507466 19 8 0 1.876951 -1.150117 -0.125750 20 8 0 1.876945 1.150128 -0.125838 21 6 0 2.548518 0.000027 0.386866 22 1 0 2.501341 0.000069 1.478659 23 1 0 3.594887 0.000016 0.035654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464759 0.000000 3 C 2.445576 1.340996 0.000000 4 C 3.716631 3.444856 3.276325 0.000000 5 C 3.444826 3.716639 3.811661 1.328851 0.000000 6 C 1.340996 2.445575 2.855466 3.811641 3.276291 7 H 3.439071 2.110684 1.089029 3.676025 4.494588 8 H 2.201293 1.088037 2.111102 3.944924 4.345621 9 H 1.088037 2.201293 3.405196 4.345600 3.944875 10 H 3.800090 3.218997 3.166722 1.076741 2.204486 11 H 3.218961 3.800086 4.240230 2.204486 1.076740 12 H 2.110684 3.439071 3.944329 4.494551 3.675971 13 C 2.510836 2.930828 2.595207 3.720770 3.430850 14 H 3.206147 3.695241 3.331357 4.806570 4.476702 15 H 3.217020 3.707361 3.332910 3.462971 2.985290 16 C 2.930829 2.510836 1.509873 3.430833 3.720756 17 H 3.695280 3.206171 2.125493 4.476672 4.806550 18 H 3.707325 3.216997 2.118805 2.985215 3.462908 19 O 4.161332 4.548205 4.368379 2.235582 1.393248 20 O 4.548199 4.161368 3.537587 1.393249 2.235581 21 C 4.947508 4.947530 4.412187 2.220680 2.220679 22 H 5.250452 5.250473 4.525461 3.085768 3.085768 23 H 5.910286 5.910310 5.417735 2.808382 2.808382 6 7 8 9 10 6 C 0.000000 7 H 3.944329 0.000000 8 H 3.405196 2.439205 0.000000 9 H 2.111102 4.304913 2.499980 0.000000 10 H 4.240222 3.345707 3.434268 4.330766 0.000000 11 H 3.166692 5.020859 4.330771 3.434206 2.784652 12 H 1.089029 5.033064 4.304914 2.439206 5.020839 13 C 1.509874 3.575118 4.018008 3.499097 4.301270 14 H 2.125490 4.242154 4.757718 4.107904 5.385847 15 H 2.118808 4.240381 4.770824 4.118957 4.269821 16 C 2.595207 2.219996 3.499097 4.018009 3.762432 17 H 3.331391 2.529316 4.107926 4.757763 4.752894 18 H 3.332878 2.512826 4.118936 4.770781 3.431636 19 O 3.537541 5.085470 5.362685 4.796609 3.296119 20 O 4.368355 3.779521 4.796664 5.362667 2.111638 21 C 4.412147 4.874917 5.732395 5.732356 3.227205 22 H 4.525421 4.982585 6.139974 6.139939 4.042712 23 H 5.417694 5.799401 6.615198 6.615155 3.731668 11 12 13 14 15 11 H 0.000000 12 H 3.345659 0.000000 13 C 3.762454 2.219996 0.000000 14 H 4.752925 2.529331 1.099615 0.000000 15 H 3.431719 2.512812 1.096637 1.744535 0.000000 16 C 4.301257 3.575118 1.560299 2.191989 2.195293 17 H 5.385838 4.242190 2.191988 2.304471 2.895680 18 H 4.269760 4.240344 2.195294 2.895715 2.317955 19 O 2.111637 3.779445 3.258933 4.144471 2.422612 20 O 3.296118 5.085425 3.769576 4.741035 3.346774 21 C 3.227204 4.874849 3.735621 4.589984 2.941826 22 H 4.042712 4.982517 3.529273 4.185679 2.677535 23 H 3.731667 5.799329 4.820315 5.656294 3.976106 16 17 18 19 20 16 C 0.000000 17 H 1.099614 0.000000 18 H 1.096637 1.744535 0.000000 19 O 3.769568 4.741013 3.346736 0.000000 20 O 3.258921 4.144428 2.422553 2.300245 0.000000 21 C 3.735615 4.589947 2.941793 1.427098 1.427099 22 H 3.529272 4.185641 2.677533 2.070488 2.070488 23 H 4.820308 5.656255 3.976074 2.073683 2.073683 21 22 23 21 C 0.000000 22 H 1.092812 0.000000 23 H 1.103738 1.810555 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7772074 0.8346229 0.8019498 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 622.1638100668 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.93D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000090 0.000000 -0.000176 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525358220 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-02 4.69D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-04 2.46D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.45D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.50D-10 3.22D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.88D-13 6.74D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.45D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001102565 -0.000013578 0.000305262 2 6 -0.001102619 0.000013579 0.000305291 3 6 -0.001627531 0.000023855 0.000599057 4 6 0.002178051 0.000026893 -0.000866097 5 6 0.002177986 -0.000026907 -0.000866048 6 6 -0.001627494 -0.000023859 0.000599028 7 1 -0.000165949 -0.000000451 0.000067780 8 1 -0.000089316 0.000000076 0.000022674 9 1 -0.000089305 -0.000000076 0.000022668 10 1 0.000232933 -0.000003536 -0.000102749 11 1 0.000232920 0.000003532 -0.000102742 12 1 -0.000165943 0.000000451 0.000067774 13 6 -0.001379909 -0.000003625 0.000451011 14 1 -0.000080941 -0.000005168 0.000049805 15 1 -0.000113596 0.000012608 0.000002259 16 6 -0.001379760 0.000003606 0.000450920 17 1 -0.000080898 0.000005182 0.000049800 18 1 -0.000113582 -0.000012630 0.000002225 19 8 0.001220241 0.000130150 -0.000030135 20 8 0.001220372 -0.000130078 -0.000030214 21 6 0.001560109 -0.000000014 -0.000741323 22 1 0.000237604 0.000000001 -0.000084558 23 1 0.000059192 -0.000000010 -0.000171690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178051 RMS 0.000661439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.004528809 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 7.37821 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233061 -0.732525 -0.685135 2 6 0 -2.233096 0.732422 -0.685191 3 6 0 -1.636491 1.427893 0.293820 4 6 0 1.191369 0.664478 -1.233724 5 6 0 1.191372 -0.664554 -1.233672 6 6 0 -1.636434 -1.427892 0.293937 7 1 0 -1.638525 2.516709 0.272712 8 1 0 -2.722373 1.249903 -1.507767 9 1 0 -2.722305 -1.250094 -1.507675 10 1 0 0.717049 1.392383 -1.869938 11 1 0 0.717056 -1.392511 -1.869831 12 1 0 -1.638419 -2.516709 0.272916 13 6 0 -0.950349 -0.780090 1.472664 14 1 0 -1.425818 -1.152609 2.391512 15 1 0 0.078654 -1.157965 1.507946 16 6 0 -0.950350 0.780216 1.472582 17 1 0 -1.425772 1.152829 2.391416 18 1 0 0.078655 1.158098 1.507772 19 8 0 1.883726 -1.149538 -0.126019 20 8 0 1.883721 1.149550 -0.126108 21 6 0 2.559418 0.000027 0.381769 22 1 0 2.520654 0.000069 1.473634 23 1 0 3.602800 0.000015 0.021326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464947 0.000000 3 C 2.445742 1.340925 0.000000 4 C 3.738889 3.468785 3.303481 0.000000 5 C 3.468755 3.738898 3.835151 1.329032 0.000000 6 C 1.340925 2.445742 2.855785 3.835131 3.303447 7 H 3.439253 2.110634 1.089022 3.702488 4.516409 8 H 2.201402 1.088030 2.111050 3.966762 4.365510 9 H 1.088030 2.201402 3.405288 4.365488 3.966712 10 H 3.823891 3.246926 3.197227 1.076845 2.204724 11 H 3.246888 3.823887 4.263244 2.204724 1.076845 12 H 2.110634 3.439253 3.944658 4.516372 3.702432 13 C 2.510719 2.930780 2.595314 3.741426 3.453198 14 H 3.208405 3.697450 3.332219 4.826366 4.497760 15 H 3.214753 3.705079 3.332040 3.475081 2.999678 16 C 2.930781 2.510719 1.509886 3.453180 3.741410 17 H 3.697491 3.208431 2.126023 4.497728 4.826343 18 H 3.705040 3.214729 2.118536 2.999599 3.475013 19 O 4.175458 4.560995 4.383075 2.235402 1.393362 20 O 4.560988 4.175495 3.556081 1.393363 2.235401 21 C 4.964149 4.964172 4.433080 2.218754 2.218754 22 H 5.272076 5.272097 4.551098 3.088401 3.088401 23 H 5.923933 5.923958 5.437211 2.798510 2.798510 6 7 8 9 10 6 C 0.000000 7 H 3.944658 0.000000 8 H 3.405288 2.439185 0.000000 9 H 2.111050 4.305015 2.499997 0.000000 10 H 4.263237 3.376950 3.461371 4.352364 0.000000 11 H 3.197195 5.041950 4.352369 3.461307 2.784894 12 H 1.089022 5.033418 4.305015 2.439186 5.041930 13 C 1.509886 3.575242 4.017948 3.499021 4.321209 14 H 2.126020 4.242458 4.759988 4.110235 5.406368 15 H 2.118539 4.240016 4.768449 4.116775 4.280412 16 C 2.595315 2.220063 3.499021 4.017949 3.785157 17 H 3.332254 2.528703 4.110258 4.760036 4.775794 18 H 3.332006 2.513942 4.116753 4.768404 3.445484 19 O 3.556033 5.099667 5.374262 4.809845 3.296021 20 O 4.383051 3.799263 4.809902 5.374244 2.112117 21 C 4.433040 4.895744 5.747161 5.747121 3.225394 22 H 4.551059 5.007440 6.159559 6.159523 4.046110 23 H 5.437169 5.819659 6.626323 6.626279 3.720636 11 12 13 14 15 11 H 0.000000 12 H 3.376900 0.000000 13 C 3.785178 2.220063 0.000000 14 H 4.775825 2.528718 1.099601 0.000000 15 H 3.445570 2.513926 1.096760 1.744751 0.000000 16 C 4.321194 3.575242 1.560306 2.192331 2.194686 17 H 5.406357 4.242495 2.192329 2.305437 2.895442 18 H 4.280346 4.239978 2.194687 2.895479 2.316063 19 O 2.112116 3.799186 3.274792 4.158251 2.434789 20 O 3.296021 5.099622 3.783059 4.753040 3.354553 21 C 3.225393 4.895676 3.757273 4.609745 2.960306 22 H 4.046109 5.007373 3.557599 4.212577 2.702884 23 H 3.720635 5.819586 4.842119 5.677440 3.996319 16 17 18 19 20 16 C 0.000000 17 H 1.099601 0.000000 18 H 1.096760 1.744750 0.000000 19 O 3.783050 4.753015 3.354510 0.000000 20 O 3.274779 4.158207 2.434728 2.299088 0.000000 21 C 3.757265 4.609705 2.960270 1.426852 1.426853 22 H 3.557597 4.212535 2.702879 2.070305 2.070305 23 H 4.842111 5.677398 3.996283 2.073258 2.073258 21 22 23 21 C 0.000000 22 H 1.092553 0.000000 23 H 1.103886 1.811143 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7754723 0.8270729 0.7953871 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.0536929812 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000127 0.000000 -0.000148 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525774219 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-02 4.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.47D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.42D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.48D-10 3.23D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.86D-13 6.55D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.43D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001055241 -0.000010289 0.000286920 2 6 -0.001055310 0.000010285 0.000286956 3 6 -0.001456432 0.000018633 0.000509928 4 6 0.001907031 0.000021657 -0.000717083 5 6 0.001906970 -0.000021672 -0.000717026 6 6 -0.001456381 -0.000018638 0.000509886 7 1 -0.000144639 -0.000000251 0.000056032 8 1 -0.000086201 0.000000038 0.000021859 9 1 -0.000086188 -0.000000037 0.000021851 10 1 0.000201024 -0.000002966 -0.000083803 11 1 0.000201012 0.000002966 -0.000083794 12 1 -0.000144630 0.000000252 0.000056024 13 6 -0.001259138 -0.000003170 0.000391909 14 1 -0.000077997 -0.000004204 0.000042338 15 1 -0.000104073 0.000010121 0.000005311 16 6 -0.001258972 0.000003145 0.000391814 17 1 -0.000077949 0.000004219 0.000042334 18 1 -0.000104056 -0.000010143 0.000005272 19 8 0.001229153 0.000105971 -0.000089994 20 8 0.001229293 -0.000105897 -0.000090072 21 6 0.001427353 -0.000000016 -0.000635746 22 1 0.000203836 0.000000002 -0.000071768 23 1 0.000061536 -0.000000008 -0.000139146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907031 RMS 0.000598351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004110372 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 7.64170 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241526 -0.732609 -0.682874 2 6 0 -2.241561 0.732506 -0.682930 3 6 0 -1.647798 1.428033 0.297680 4 6 0 1.205958 0.664560 -1.239111 5 6 0 1.205960 -0.664636 -1.239059 6 6 0 -1.647740 -1.428032 0.297797 7 1 0 -1.651760 2.516858 0.277705 8 1 0 -2.730677 1.249908 -1.505642 9 1 0 -2.730608 -1.250099 -1.505551 10 1 0 0.734689 1.392503 -1.877706 11 1 0 0.734695 -1.392631 -1.877597 12 1 0 -1.651652 -2.516858 0.277908 13 6 0 -0.960197 -0.780097 1.475621 14 1 0 -1.433307 -1.153040 2.395500 15 1 0 0.069337 -1.157110 1.508449 16 6 0 -0.960196 0.780223 1.475539 17 1 0 -1.433256 1.153262 2.395404 18 1 0 0.069340 1.157240 1.508270 19 8 0 1.891299 -1.149024 -0.126674 20 8 0 1.891295 1.149036 -0.126763 21 6 0 2.570516 0.000027 0.376962 22 1 0 2.538982 0.000069 1.468838 23 1 0 3.611253 0.000014 0.008588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465114 0.000000 3 C 2.445889 1.340862 0.000000 4 C 3.761200 3.492756 3.329946 0.000000 5 C 3.492724 3.761209 3.858078 1.329196 0.000000 6 C 1.340862 2.445889 2.856065 3.858059 3.329910 7 H 3.439414 2.110592 1.089015 3.728041 4.537514 8 H 2.201497 1.088023 2.111001 3.988830 4.385619 9 H 1.088023 2.201497 3.405364 4.385596 3.988778 10 H 3.847282 3.274317 3.226423 1.076939 2.204946 11 H 3.274277 3.847277 4.285353 2.204946 1.076939 12 H 2.110592 3.439414 3.944942 4.537478 3.727984 13 C 2.510609 2.930735 2.595415 3.761520 3.474918 14 H 3.210353 3.699363 3.332985 4.845594 4.518217 15 H 3.212816 3.703112 3.331287 3.487044 3.013842 16 C 2.930735 2.510610 1.509902 3.474900 3.761501 17 H 3.699406 3.210379 2.126493 4.518183 4.845569 18 H 3.703072 3.212790 2.118353 3.013759 3.486970 19 O 4.190824 4.574944 4.398466 2.235239 1.393457 20 O 4.574938 4.190862 3.575356 1.393457 2.235239 21 C 4.981541 4.981564 4.454173 2.217051 2.217051 22 H 5.293387 5.293408 4.576005 3.090549 3.090548 23 H 5.938845 5.938870 5.457145 2.789950 2.789950 6 7 8 9 10 6 C 0.000000 7 H 3.944943 0.000000 8 H 3.405364 2.439169 0.000000 9 H 2.111001 4.305098 2.500007 0.000000 10 H 4.285347 3.406626 3.488198 4.373800 0.000000 11 H 3.226390 5.062074 4.373805 3.488131 2.785134 12 H 1.089015 5.033716 4.305098 2.439170 5.062055 13 C 1.509902 3.575356 4.017891 3.498948 4.340234 14 H 2.126490 4.242750 4.761957 4.112250 5.425890 15 H 2.118356 4.239686 4.766399 4.114916 4.290601 16 C 2.595415 2.220127 3.498948 4.017892 3.806806 17 H 3.333022 2.528199 4.112274 4.762007 4.797571 18 H 3.331252 2.514962 4.114893 4.766350 3.458738 19 O 3.575307 5.114242 5.386937 4.824266 3.295940 20 O 4.398443 3.819394 4.824324 5.386918 2.112537 21 C 4.454133 4.916492 5.762729 5.762688 3.223783 22 H 4.575965 5.031435 6.178910 6.178874 4.048914 23 H 5.457102 5.840054 6.638916 6.638870 3.711031 11 12 13 14 15 11 H 0.000000 12 H 3.406574 0.000000 13 C 3.806827 2.220127 0.000000 14 H 4.797603 2.528215 1.099589 0.000000 15 H 3.458827 2.514946 1.096885 1.744940 0.000000 16 C 4.340216 3.575356 1.560320 2.192639 2.194147 17 H 5.425875 4.242790 2.192638 2.306301 2.895218 18 H 4.290529 4.239646 2.194148 2.895257 2.314349 19 O 2.112537 3.819314 3.291578 4.173054 2.448109 20 O 3.295939 5.114197 3.797393 4.765957 3.363295 21 C 3.223782 4.916424 3.779097 4.629757 2.979114 22 H 4.048913 5.031367 3.585103 4.238802 2.727596 23 H 3.711030 5.839979 4.864043 5.698637 4.016676 16 17 18 19 20 16 C 0.000000 17 H 1.099589 0.000000 18 H 1.096885 1.744940 0.000000 19 O 3.797381 4.765927 3.363247 0.000000 20 O 3.291565 4.173007 2.448045 2.298059 0.000000 21 C 3.779088 4.629713 2.979074 1.426640 1.426640 22 H 3.585099 4.238756 2.727588 2.070161 2.070161 23 H 4.864033 5.698591 4.016636 2.072879 2.072879 21 22 23 21 C 0.000000 22 H 1.092331 0.000000 23 H 1.104008 1.811655 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7739936 0.8194769 0.7887060 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 619.9383671185 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.96D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000168 0.000000 -0.000115 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526147646 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-02 4.72D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.39D-07 9.95D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.46D-10 3.25D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.84D-13 6.48D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.42D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001007365 -0.000007687 0.000267832 2 6 -0.001007446 0.000007686 0.000267884 3 6 -0.001305608 0.000014784 0.000432685 4 6 0.001659293 0.000016747 -0.000585491 5 6 0.001659226 -0.000016746 -0.000585443 6 6 -0.001305539 -0.000014793 0.000432632 7 1 -0.000126744 -0.000000140 0.000046371 8 1 -0.000083440 0.000000009 0.000021199 9 1 -0.000083424 -0.000000009 0.000021189 10 1 0.000171116 -0.000002354 -0.000066963 11 1 0.000171102 0.000002350 -0.000066956 12 1 -0.000126732 0.000000138 0.000046362 13 6 -0.001137298 -0.000002904 0.000332170 14 1 -0.000072766 -0.000003337 0.000035595 15 1 -0.000094499 0.000008065 0.000005941 16 6 -0.001137110 0.000002881 0.000332061 17 1 -0.000072711 0.000003352 0.000035590 18 1 -0.000094480 -0.000008090 0.000005894 19 8 0.001228495 0.000081805 -0.000138859 20 8 0.001228632 -0.000081743 -0.000138953 21 6 0.001300097 -0.000000007 -0.000533104 22 1 0.000172355 0.000000002 -0.000058529 23 1 0.000064847 -0.000000009 -0.000109107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659293 RMS 0.000541081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 67 Maximum DWI gradient std dev = 0.003489284 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 7.90518 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250520 -0.732684 -0.680521 2 6 0 -2.250556 0.732580 -0.680577 3 6 0 -1.659106 1.428156 0.301318 4 6 0 1.220078 0.664631 -1.243968 5 6 0 1.220080 -0.664707 -1.243915 6 6 0 -1.659047 -1.428155 0.301435 7 1 0 -1.664723 2.516984 0.282310 8 1 0 -2.739647 1.249911 -1.503338 9 1 0 -2.739576 -1.250101 -1.503248 10 1 0 0.751369 1.392615 -1.884539 11 1 0 0.751374 -1.392743 -1.884430 12 1 0 -1.664614 -2.516985 0.282513 13 6 0 -0.970063 -0.780107 1.478377 14 1 0 -1.440977 -1.153422 2.399219 15 1 0 0.059958 -1.156344 1.508961 16 6 0 -0.970061 0.780232 1.478294 17 1 0 -1.440919 1.153645 2.399123 18 1 0 0.059963 1.156471 1.508777 19 8 0 1.899688 -1.148590 -0.127711 20 8 0 1.899685 1.148602 -0.127801 21 6 0 2.581787 0.000027 0.372520 22 1 0 2.556188 0.000070 1.464368 23 1 0 3.620301 0.000014 -0.002363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465264 0.000000 3 C 2.446019 1.340805 0.000000 4 C 3.783519 3.516722 3.355679 0.000000 5 C 3.516689 3.783527 3.880404 1.329338 0.000000 6 C 1.340805 2.446019 2.856312 3.880385 3.355642 7 H 3.439556 2.110557 1.089008 3.752708 4.557917 8 H 2.201580 1.088015 2.110954 4.011141 4.405962 9 H 1.088015 2.201580 3.405428 4.405938 4.011086 10 H 3.870128 3.301019 3.254170 1.077024 2.205145 11 H 3.300976 3.870122 4.306435 2.205145 1.077024 12 H 2.110557 3.439556 3.945190 4.557880 3.752648 13 C 2.510510 2.930694 2.595510 3.780892 3.495843 14 H 3.212037 3.701022 3.333663 4.864087 4.537895 15 H 3.211173 3.701430 3.330649 3.498635 3.027527 16 C 2.930695 2.510511 1.509921 3.495823 3.780871 17 H 3.701067 3.212065 2.126910 4.537858 4.864057 18 H 3.701387 3.211145 2.118246 3.027438 3.498553 19 O 4.207470 4.590097 4.414601 2.235099 1.393528 20 O 4.590092 4.207510 3.595454 1.393529 2.235099 21 C 4.999696 4.999719 4.475466 2.215623 2.215622 22 H 5.314313 5.314335 4.600090 3.092235 3.092235 23 H 5.955106 5.955132 5.477587 2.782871 2.782871 6 7 8 9 10 6 C 0.000000 7 H 3.945190 0.000000 8 H 3.405428 2.439155 0.000000 9 H 2.110954 4.305167 2.500012 0.000000 10 H 4.306429 3.434667 3.514665 4.395000 0.000000 11 H 3.254134 5.081166 4.395006 3.514595 2.785358 12 H 1.089008 5.033969 4.305167 2.439155 5.081147 13 C 1.509921 3.575463 4.017838 3.498880 4.358125 14 H 2.126907 4.243023 4.763665 4.113995 5.444195 15 H 2.118249 4.239402 4.764640 4.113342 4.300126 16 C 2.595511 2.220189 3.498880 4.017839 3.827137 17 H 3.333702 2.527781 4.114020 4.763718 4.817987 18 H 3.330610 2.515900 4.113317 4.764588 3.471080 19 O 3.595403 5.129286 5.400795 4.839956 3.295877 20 O 4.414578 3.840008 4.840017 5.400776 2.112889 21 C 4.475426 4.937212 5.779162 5.779120 3.222429 22 H 4.600049 5.054524 6.198004 6.197967 4.051140 23 H 5.477544 5.860688 6.653128 6.653081 3.703066 11 12 13 14 15 11 H 0.000000 12 H 3.434611 0.000000 13 C 3.827158 2.220189 0.000000 14 H 4.818021 2.527798 1.099579 0.000000 15 H 3.471173 2.515883 1.097011 1.745100 0.000000 16 C 4.358104 3.575463 1.560339 2.192917 2.193674 17 H 5.444178 4.243065 2.192915 2.307067 2.895008 18 H 4.300046 4.239359 2.193675 2.895050 2.312815 19 O 2.112889 3.839926 3.309195 4.188728 2.462390 20 O 3.295877 5.129241 3.812503 4.779662 3.372886 21 C 3.222429 4.937142 3.800943 4.649794 2.998052 22 H 4.051140 5.054455 3.611554 4.264014 2.751445 23 H 3.703065 5.860611 4.885962 5.719663 4.036993 16 17 18 19 20 16 C 0.000000 17 H 1.099578 0.000000 18 H 1.097011 1.745099 0.000000 19 O 3.812488 4.779627 3.372831 0.000000 20 O 3.309181 4.188676 2.462321 2.297192 0.000000 21 C 3.800931 4.649745 2.998006 1.426468 1.426468 22 H 3.611548 4.263962 2.751432 2.070055 2.070055 23 H 4.885950 5.719612 4.036948 2.072562 2.072562 21 22 23 21 C 0.000000 22 H 1.092148 0.000000 23 H 1.104106 1.812081 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727864 0.8118551 0.7819216 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.8204219482 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000210 0.000000 -0.000079 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526482690 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-02 4.73D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.37D-07 9.82D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.44D-10 3.26D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.83D-13 6.45D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.41D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000960011 -0.000005553 0.000249060 2 6 -0.000960110 0.000005550 0.000249122 3 6 -0.001172146 0.000011815 0.000365484 4 6 0.001437469 0.000012234 -0.000471008 5 6 0.001437402 -0.000012230 -0.000470955 6 6 -0.001172056 -0.000011827 0.000365416 7 1 -0.000111627 -0.000000048 0.000038403 8 1 -0.000080971 -0.000000008 0.000020700 9 1 -0.000080951 0.000000008 0.000020688 10 1 0.000144120 -0.000001771 -0.000052360 11 1 0.000144107 0.000001769 -0.000052352 12 1 -0.000111611 0.000000046 0.000038391 13 6 -0.001017202 -0.000002730 0.000273473 14 1 -0.000066031 -0.000002585 0.000029536 15 1 -0.000085118 0.000006420 0.000004778 16 6 -0.001016984 0.000002705 0.000273349 17 1 -0.000065966 0.000002603 0.000029531 18 1 -0.000085095 -0.000006449 0.000004722 19 8 0.001214138 0.000059649 -0.000173530 20 8 0.001214282 -0.000059588 -0.000173629 21 6 0.001181837 -0.000000006 -0.000439467 22 1 0.000144704 0.000000002 -0.000046192 23 1 0.000067819 -0.000000008 -0.000083160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437469 RMS 0.000489482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 67 Maximum DWI gradient std dev = 0.002763212 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 8.16865 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260058 -0.732750 -0.678082 2 6 0 -2.260095 0.732647 -0.678137 3 6 0 -1.670422 1.428266 0.304728 4 6 0 1.233691 0.664690 -1.248273 5 6 0 1.233692 -0.664767 -1.248220 6 6 0 -1.670362 -1.428265 0.304843 7 1 0 -1.677470 2.517093 0.286553 8 1 0 -2.749353 1.249913 -1.500828 9 1 0 -2.749279 -1.250103 -1.500740 10 1 0 0.767000 1.392714 -1.890399 11 1 0 0.767003 -1.392842 -1.890289 12 1 0 -1.677359 -2.517093 0.286753 13 6 0 -0.979847 -0.780118 1.480862 14 1 0 -1.448633 -1.153757 2.402647 15 1 0 0.050619 -1.155664 1.509306 16 6 0 -0.979842 0.780244 1.480777 17 1 0 -1.448567 1.153983 2.402552 18 1 0 0.050628 1.155788 1.509114 19 8 0 1.908859 -1.148244 -0.129090 20 8 0 1.908857 1.148257 -0.129181 21 6 0 2.593222 0.000027 0.368471 22 1 0 2.572283 0.000070 1.460274 23 1 0 3.629958 0.000013 -0.011523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465397 0.000000 3 C 2.446135 1.340755 0.000000 4 C 3.805816 3.540652 3.380640 0.000000 5 C 3.540616 3.805825 3.902090 1.329457 0.000000 6 C 1.340755 2.446134 2.856530 3.902070 3.380601 7 H 3.439681 2.110527 1.089001 3.776499 4.577621 8 H 2.201653 1.088007 2.110909 4.033721 4.426562 9 H 1.088007 2.201653 3.405482 4.426536 4.033664 10 H 3.892350 3.326946 3.280376 1.077100 2.205317 11 H 3.326900 3.892344 4.326406 2.205316 1.077100 12 H 2.110527 3.439681 3.945406 4.577582 3.776436 13 C 2.510422 2.930660 2.595601 3.799395 3.515814 14 H 3.213494 3.702461 3.334261 4.881683 4.556623 15 H 3.209789 3.700003 3.330117 3.509642 3.040491 16 C 2.930661 2.510423 1.509942 3.515793 3.799370 17 H 3.702510 3.213525 2.127279 4.556582 4.881649 18 H 3.699955 3.209759 2.118207 3.040395 3.509551 19 O 4.225387 4.606450 4.431461 2.234984 1.393576 20 O 4.606445 4.225429 3.616341 1.393577 2.234984 21 C 5.018621 5.018646 4.496953 2.214490 2.214489 22 H 5.334895 5.334917 4.623372 3.093505 3.093505 23 H 5.972731 5.972759 5.498540 2.777308 2.777308 6 7 8 9 10 6 C 0.000000 7 H 3.945406 0.000000 8 H 3.405482 2.439141 0.000000 9 H 2.110909 4.305224 2.500016 0.000000 10 H 4.326401 3.461037 3.540748 4.415941 0.000000 11 H 3.280337 5.099184 4.415948 3.540673 2.785557 12 H 1.089001 5.034186 4.305224 2.439142 5.099164 13 C 1.509942 3.575563 4.017792 3.498818 4.374709 14 H 2.127275 4.243272 4.765146 4.115507 5.461116 15 H 2.118211 4.239169 4.763145 4.112022 4.308761 16 C 2.595602 2.220248 3.498818 4.017793 3.845960 17 H 3.334303 2.527432 4.115534 4.765204 4.836854 18 H 3.330075 2.516769 4.111995 4.763088 3.482242 19 O 3.616287 5.144823 5.415880 4.856959 3.295834 20 O 4.431439 3.861125 4.857023 5.415860 2.113170 21 C 4.496911 4.957937 5.796516 5.796472 3.221360 22 H 4.623332 5.076753 6.216915 6.216877 4.052840 23 H 5.498495 5.881609 6.669024 6.668974 3.696799 11 12 13 14 15 11 H 0.000000 12 H 3.460976 0.000000 13 C 3.845981 2.220248 0.000000 14 H 4.836890 2.527451 1.099570 0.000000 15 H 3.482341 2.516750 1.097135 1.745228 0.000000 16 C 4.374684 3.575563 1.560362 2.193164 2.193263 17 H 5.461094 4.243318 2.193162 2.307740 2.894809 18 H 4.308671 4.239122 2.193264 2.894854 2.311451 19 O 2.113170 3.861040 3.327474 4.205054 2.477388 20 O 3.295833 5.144778 3.828248 4.793971 3.383154 21 C 3.221359 4.957865 3.822677 4.669655 3.016944 22 H 4.052839 5.076683 3.636859 4.288024 2.774331 23 H 3.696798 5.881530 4.907761 5.740338 4.057113 16 17 18 19 20 16 C 0.000000 17 H 1.099569 0.000000 18 H 1.097135 1.745228 0.000000 19 O 3.828228 4.793930 3.383090 0.000000 20 O 3.327459 4.204997 2.477313 2.296500 0.000000 21 C 3.822663 4.669599 3.016891 1.426339 1.426339 22 H 3.636851 4.287964 2.774313 2.069983 2.069983 23 H 4.907746 5.740280 4.057062 2.072316 2.072316 21 22 23 21 C 0.000000 22 H 1.092003 0.000000 23 H 1.104182 1.812419 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7718719 0.8042354 0.7750572 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.7039571561 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000250 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526783527 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-02 4.75D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.34D-07 9.68D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.43D-10 3.29D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.82D-13 6.59D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.41D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914009 -0.000004040 0.000231196 2 6 -0.000914130 0.000004036 0.000231273 3 6 -0.001053357 0.000009560 0.000307022 4 6 0.001242806 0.000008492 -0.000372645 5 6 0.001242735 -0.000008485 -0.000372588 6 6 -0.001053242 -0.000009573 0.000306937 7 1 -0.000098745 -0.000000010 0.000031752 8 1 -0.000078759 -0.000000021 0.000020280 9 1 -0.000078735 0.000000021 0.000020265 10 1 0.000120571 -0.000001260 -0.000039996 11 1 0.000120557 0.000001260 -0.000039987 12 1 -0.000098725 0.000000008 0.000031737 13 6 -0.000901586 -0.000002663 0.000217207 14 1 -0.000058459 -0.000001940 0.000024072 15 1 -0.000076058 0.000005138 0.000002379 16 6 -0.000901329 0.000002636 0.000217062 17 1 -0.000058380 0.000001961 0.000024067 18 1 -0.000076033 -0.000005171 0.000002311 19 8 0.001184208 0.000041025 -0.000192487 20 8 0.001184361 -0.000040965 -0.000192594 21 6 0.001075176 -0.000000004 -0.000359233 22 1 0.000121803 0.000000003 -0.000035810 23 1 0.000069332 -0.000000007 -0.000062222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242806 RMS 0.000443160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 67 Maximum DWI gradient std dev = 0.002089401 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 8.43213 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270148 -0.732810 -0.675560 2 6 0 -2.270187 0.732706 -0.675614 3 6 0 -1.681737 1.428363 0.307896 4 6 0 1.246781 0.664738 -1.252015 5 6 0 1.246781 -0.664815 -1.251961 6 6 0 -1.681676 -1.428362 0.308010 7 1 0 -1.690031 2.517186 0.290443 8 1 0 -2.759856 1.249914 -1.498087 9 1 0 -2.759778 -1.250104 -1.498001 10 1 0 0.781561 1.392798 -1.895281 11 1 0 0.781562 -1.392926 -1.895169 12 1 0 -1.689917 -2.517187 0.290642 13 6 0 -0.989451 -0.780132 1.483008 14 1 0 -1.456093 -1.154049 2.405758 15 1 0 0.041425 -1.155062 1.509317 16 6 0 -0.989443 0.780257 1.482921 17 1 0 -1.456016 1.154279 2.405663 18 1 0 0.041438 1.155182 1.509116 19 8 0 1.918735 -1.147982 -0.130734 20 8 0 1.918735 1.147996 -0.130826 21 6 0 2.604823 0.000027 0.364798 22 1 0 2.587428 0.000070 1.456552 23 1 0 3.640191 0.000012 -0.019075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465516 0.000000 3 C 2.446238 1.340710 0.000000 4 C 3.828084 3.564536 3.404799 0.000000 5 C 3.564498 3.828094 3.923106 1.329553 0.000000 6 C 1.340710 2.446238 2.856725 3.923086 3.404757 7 H 3.439792 2.110502 1.088995 3.799421 4.596630 8 H 2.201717 1.087998 2.110866 4.056614 4.447460 9 H 1.087998 2.201717 3.405528 4.447431 4.056552 10 H 3.913930 3.352085 3.305010 1.077168 2.205461 11 H 3.352035 3.913924 4.345228 2.205461 1.077168 12 H 2.110502 3.439792 3.945596 4.596589 3.799355 13 C 2.510347 2.930633 2.595688 3.816900 3.534697 14 H 3.214755 3.703708 3.334785 4.898246 4.574252 15 H 3.208637 3.698803 3.329682 3.519874 3.052521 16 C 2.930634 2.510347 1.509966 3.534673 3.816871 17 H 3.703762 3.214789 2.127604 4.574206 4.898206 18 H 3.698750 3.208604 2.118228 3.052413 3.519770 19 O 4.244520 4.623954 4.448972 2.234893 1.393601 20 O 4.623949 4.244564 3.637922 1.393601 2.234893 21 C 5.038327 5.038353 4.518626 2.213641 2.213640 22 H 5.355283 5.355307 4.645988 3.094423 3.094422 23 H 5.991670 5.991699 5.519965 2.773160 2.773160 6 7 8 9 10 6 C 0.000000 7 H 3.945596 0.000000 8 H 3.405528 2.439128 0.000000 9 H 2.110866 4.305272 2.500018 0.000000 10 H 4.345224 3.485743 3.566484 4.436648 0.000000 11 H 3.304966 5.116117 4.436656 3.566404 2.785724 12 H 1.088995 5.034374 4.305272 2.439128 5.116096 13 C 1.509966 3.575658 4.017754 3.498764 4.389867 14 H 2.127600 4.243496 4.766429 4.116814 5.476537 15 H 2.118232 4.238986 4.761886 4.110929 4.316327 16 C 2.595689 2.220304 3.498764 4.017754 3.863147 17 H 3.334832 2.527139 4.116844 4.766492 4.854045 18 H 3.329636 2.517579 4.110899 4.761823 3.492013 19 O 3.637866 5.160818 5.432198 4.875278 3.295808 20 O 4.448950 3.882697 4.875346 5.432176 2.113384 21 C 4.518583 4.978694 5.814838 5.814791 3.220567 22 H 4.645946 5.098268 6.235819 6.235779 4.054088 23 H 5.519919 5.902816 6.686578 6.686525 3.692122 11 12 13 14 15 11 H 0.000000 12 H 3.485677 0.000000 13 C 3.863170 2.220304 0.000000 14 H 4.854084 2.527159 1.099562 0.000000 15 H 3.492121 2.517558 1.097255 1.745327 0.000000 16 C 4.389838 3.575658 1.560388 2.193383 2.192907 17 H 5.476510 4.243547 2.193381 2.308329 2.894619 18 H 4.316224 4.238934 2.192909 2.894670 2.310244 19 O 2.113383 3.882608 3.346195 4.221764 2.492812 20 O 3.295808 5.160772 3.844434 4.808652 3.393883 21 C 3.220567 4.978620 3.844196 4.689184 3.035649 22 H 4.054087 5.098197 3.661076 4.310805 2.796292 23 H 3.692122 5.902734 4.929347 5.760536 4.076923 16 17 18 19 20 16 C 0.000000 17 H 1.099562 0.000000 18 H 1.097255 1.745326 0.000000 19 O 3.844410 4.808603 3.393806 0.000000 20 O 3.346178 4.221700 2.492730 2.295978 0.000000 21 C 3.844178 4.689119 3.035587 1.426252 1.426252 22 H 3.661064 4.310736 2.796267 2.069940 2.069940 23 H 4.929329 5.760470 4.076863 2.072141 2.072141 21 22 23 21 C 0.000000 22 H 1.091892 0.000000 23 H 1.104240 1.812674 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7712762 0.7966490 0.7681404 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.5939792892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000285 0.000000 -0.000019 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527054079 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-02 4.77D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-07 9.53D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.42D-10 3.31D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.82D-13 6.78D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.22D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000869840 -0.000002907 0.000214459 2 6 -0.000869986 0.000002906 0.000214558 3 6 -0.000947251 0.000007854 0.000255938 4 6 0.001074552 0.000005527 -0.000288815 5 6 0.001074471 -0.000005507 -0.000288763 6 6 -0.000947104 -0.000007871 0.000255832 7 1 -0.000087624 0.000000006 0.000026162 8 1 -0.000076669 -0.000000048 0.000019993 9 1 -0.000076640 0.000000048 0.000019974 10 1 0.000100588 -0.000000844 -0.000029691 11 1 0.000100572 0.000000839 -0.000029683 12 1 -0.000087598 -0.000000012 0.000026144 13 6 -0.000792362 -0.000002671 0.000164503 14 1 -0.000050590 -0.000001391 0.000019153 15 1 -0.000067446 0.000004162 -0.000000800 16 6 -0.000792057 0.000002648 0.000164328 17 1 -0.000050495 0.000001415 0.000019146 18 1 -0.000067418 -0.000004203 -0.000000881 19 8 0.001139450 0.000026740 -0.000196415 20 8 0.001139608 -0.000026688 -0.000196542 21 6 0.000981041 0.000000003 -0.000294313 22 1 0.000103870 0.000000002 -0.000027826 23 1 0.000068925 -0.000000008 -0.000046463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139608 RMS 0.000401549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 67 Maximum DWI gradient std dev = 0.001616043 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 8.69561 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280800 -0.732863 -0.672959 2 6 0 -2.280841 0.732759 -0.673012 3 6 0 -1.693039 1.428449 0.310808 4 6 0 1.259352 0.664777 -1.255184 5 6 0 1.259351 -0.664853 -1.255129 6 6 0 -1.692976 -1.428449 0.310921 7 1 0 -1.702421 2.517268 0.293985 8 1 0 -2.771209 1.249915 -1.495090 9 1 0 -2.771126 -1.250105 -1.495008 10 1 0 0.795081 1.392866 -1.899203 11 1 0 0.795080 -1.392994 -1.899090 12 1 0 -1.702302 -2.517269 0.294180 13 6 0 -0.998782 -0.780146 1.484751 14 1 0 -1.463191 -1.154303 2.408523 15 1 0 0.032469 -1.154529 1.508845 16 6 0 -0.998770 0.780271 1.484662 17 1 0 -1.463099 1.154538 2.408428 18 1 0 0.032488 1.154643 1.508630 19 8 0 1.929211 -1.147795 -0.132547 20 8 0 1.929212 1.147809 -0.132640 21 6 0 2.616612 0.000027 0.361448 22 1 0 2.601901 0.000071 1.453158 23 1 0 3.650939 0.000011 -0.025346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465622 0.000000 3 C 2.446330 1.340671 0.000000 4 C 3.850333 3.588386 3.428139 0.000000 5 C 3.588345 3.850343 3.943435 1.329630 0.000000 6 C 1.340671 2.446330 2.856898 3.943414 3.428093 7 H 3.439892 2.110480 1.088989 3.821485 4.614947 8 H 2.201773 1.087990 2.110828 4.079873 4.468705 9 H 1.087990 2.201773 3.405568 4.468674 4.079805 10 H 3.934901 3.376475 3.328085 1.077229 2.205581 11 H 3.376420 3.934894 4.362904 2.205580 1.077229 12 H 2.110480 3.439892 3.945765 4.614904 3.821412 13 C 2.510283 2.930615 2.595772 3.833304 3.552380 14 H 3.215840 3.704783 3.335243 4.913658 4.590658 15 H 3.207692 3.697805 3.329331 3.529160 3.063426 16 C 2.930615 2.510283 1.509993 3.552353 3.833269 17 H 3.704844 3.215879 2.127889 4.590606 4.913611 18 H 3.697745 3.207654 2.118299 3.063304 3.529040 19 O 4.264787 4.642535 4.467023 2.234825 1.393605 20 O 4.642529 4.264835 3.660069 1.393606 2.234825 21 C 5.058831 5.058859 4.540489 2.213039 2.213039 22 H 5.375717 5.375742 4.668162 3.095058 3.095058 23 H 6.011825 6.011856 5.541799 2.770217 2.770217 6 7 8 9 10 6 C 0.000000 7 H 3.945765 0.000000 8 H 3.405568 2.439115 0.000000 9 H 2.110828 4.305313 2.500020 0.000000 10 H 4.362899 3.508827 3.591958 4.457186 0.000000 11 H 3.328036 5.131982 4.457196 3.591870 2.785861 12 H 1.088989 5.034537 4.305314 2.439115 5.131960 13 C 1.509993 3.575748 4.017723 3.498718 4.403530 14 H 2.127884 4.243694 4.767533 4.117939 5.490388 15 H 2.118304 4.238847 4.760839 4.110038 4.322683 16 C 2.595772 2.220360 3.498718 4.017724 3.878623 17 H 3.335296 2.526892 4.117974 4.767605 4.869483 18 H 3.329279 2.518337 4.110004 4.760767 3.500232 19 O 3.660009 5.177197 5.449723 4.894889 3.295798 20 O 4.467001 3.904636 4.894962 5.449699 2.113540 21 C 4.540445 4.999510 5.834172 5.834122 3.220018 22 H 4.668119 5.119292 6.254965 6.254921 4.054972 23 H 5.541750 5.924273 6.705698 6.705641 3.688809 11 12 13 14 15 11 H 0.000000 12 H 3.508752 0.000000 13 C 3.878647 2.220360 0.000000 14 H 4.869527 2.526915 1.099556 0.000000 15 H 3.500352 2.518313 1.097370 1.745399 0.000000 16 C 4.403494 3.575748 1.560417 2.193577 2.192599 17 H 5.490356 4.243752 2.193575 2.308841 2.894436 18 H 4.322564 4.238788 2.192600 2.894494 2.309172 19 O 2.113539 3.904541 3.365110 4.238569 2.508355 20 O 3.295798 5.177149 3.860844 4.823446 3.404831 21 C 3.220018 4.999432 3.865431 4.708268 3.054065 22 H 4.054972 5.119218 3.684380 4.332468 2.817478 23 H 3.688808 5.924186 4.950651 5.780180 4.096344 16 17 18 19 20 16 C 0.000000 17 H 1.099555 0.000000 18 H 1.097371 1.745399 0.000000 19 O 3.860813 4.823387 3.404738 0.000000 20 O 3.365090 4.238496 2.508262 2.295605 0.000000 21 C 3.865408 4.708191 3.053991 1.426200 1.426200 22 H 3.684364 4.332385 2.817445 2.069920 2.069920 23 H 4.950628 5.780101 4.096272 2.072027 2.072027 21 22 23 21 C 0.000000 22 H 1.091809 0.000000 23 H 1.104283 1.812858 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7710298 0.7891258 0.7611989 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.4957516392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000312 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527297850 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-02 4.78D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.30D-07 9.52D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.40D-10 3.34D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.81D-13 6.95D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.22D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000827376 -0.000002125 0.000199144 2 6 -0.000827557 0.000002124 0.000199265 3 6 -0.000852315 0.000006298 0.000211171 4 6 0.000930223 0.000003394 -0.000217676 5 6 0.000930134 -0.000003370 -0.000217618 6 6 -0.000852129 -0.000006317 0.000211037 7 1 -0.000077946 0.000000041 0.000021415 8 1 -0.000074625 -0.000000095 0.000019810 9 1 -0.000074589 0.000000094 0.000019786 10 1 0.000083953 -0.000000561 -0.000021143 11 1 0.000083936 0.000000556 -0.000021135 12 1 -0.000077913 -0.000000048 0.000021392 13 6 -0.000690886 -0.000002645 0.000115812 14 1 -0.000042754 -0.000000939 0.000014719 15 1 -0.000059341 0.000003403 -0.000004335 16 6 -0.000690521 0.000002621 0.000115603 17 1 -0.000042639 0.000000967 0.000014708 18 1 -0.000059310 -0.000003452 -0.000004433 19 8 0.001082569 0.000016482 -0.000187870 20 8 0.001082743 -0.000016428 -0.000188012 21 6 0.000899089 0.000000004 -0.000244137 22 1 0.000090456 0.000000003 -0.000022061 23 1 0.000066798 -0.000000009 -0.000035443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082743 RMS 0.000364069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 35 Maximum DWI gradient std dev = 0.001381298 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 8.95910 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292020 -0.732910 -0.670282 2 6 0 -2.292064 0.732807 -0.670333 3 6 0 -1.704311 1.428527 0.313449 4 6 0 1.271420 0.664807 -1.257774 5 6 0 1.271418 -0.664883 -1.257718 6 6 0 -1.704244 -1.428526 0.313560 7 1 0 -1.714644 2.517340 0.297175 8 1 0 -2.783456 1.249916 -1.491818 9 1 0 -2.783367 -1.250106 -1.491739 10 1 0 0.807616 1.392921 -1.902195 11 1 0 0.807613 -1.393049 -1.902079 12 1 0 -1.714519 -2.517341 0.297366 13 6 0 -1.007760 -0.780161 1.486035 14 1 0 -1.469782 -1.154522 2.410914 15 1 0 0.023837 -1.154054 1.507754 16 6 0 -1.007742 0.780285 1.485943 17 1 0 -1.469670 1.154763 2.410821 18 1 0 0.023865 1.154160 1.507522 19 8 0 1.940173 -1.147668 -0.134423 20 8 0 1.940176 1.147683 -0.134518 21 6 0 2.628617 0.000027 0.358345 22 1 0 2.616034 0.000072 1.450020 23 1 0 3.662123 0.000009 -0.030728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465718 0.000000 3 C 2.446414 1.340637 0.000000 4 C 3.872579 3.612220 3.450650 0.000000 5 C 3.612174 3.872591 3.963066 1.329691 0.000000 6 C 1.340637 2.446414 2.857053 3.963044 3.450599 7 H 3.439980 2.110460 1.088984 3.842697 4.632581 8 H 2.201824 1.087982 2.110793 4.103553 4.490352 9 H 1.087982 2.201824 3.405604 4.490315 4.103478 10 H 3.955314 3.400184 3.349645 1.077284 2.205679 11 H 3.400122 3.955308 4.379454 2.205679 1.077284 12 H 2.110461 3.439980 3.945914 4.632533 3.842618 13 C 2.510231 2.930603 2.595851 3.848517 3.568771 14 H 3.216769 3.705704 3.335641 4.927821 4.605734 15 H 3.206930 3.696986 3.329051 3.537353 3.073042 16 C 2.930604 2.510232 1.510022 3.568739 3.848475 17 H 3.705774 3.216813 2.128137 4.605672 4.927764 18 H 3.696916 3.206886 2.118413 3.072901 3.537211 19 O 4.286097 4.662104 4.485491 2.234774 1.393595 20 O 4.662098 4.286150 3.682639 1.393596 2.234774 21 C 5.080152 5.080182 4.562553 2.212636 2.212635 22 H 5.396475 5.396501 4.690165 3.095482 3.095481 23 H 6.033077 6.033111 5.563967 2.768223 2.768223 6 7 8 9 10 6 C 0.000000 7 H 3.945914 0.000000 8 H 3.405604 2.439102 0.000000 9 H 2.110793 4.305349 2.500021 0.000000 10 H 4.379449 3.530346 3.617272 4.477636 0.000000 11 H 3.349588 5.146809 4.477650 3.617174 2.785970 12 H 1.088984 5.034681 4.305349 2.439103 5.146784 13 C 1.510022 3.575834 4.017701 3.498681 4.415651 14 H 2.128132 4.243869 4.768478 4.118901 5.502628 15 H 2.118419 4.238744 4.759979 4.109329 4.327718 16 C 2.595852 2.220414 3.498681 4.017701 3.892342 17 H 3.335702 2.526683 4.118941 4.768560 4.883119 18 H 3.328990 2.519050 4.109289 4.759896 3.506770 19 O 3.682574 5.193866 5.468418 4.915754 3.295799 20 O 4.485469 3.926835 4.915833 5.468391 2.113650 21 C 4.562505 5.020411 5.854559 5.854504 3.219664 22 H 4.690121 5.140084 6.274632 6.274586 4.055582 23 H 5.563915 5.945931 6.726257 6.726194 3.686570 11 12 13 14 15 11 H 0.000000 12 H 3.530261 0.000000 13 C 3.892368 2.220414 0.000000 14 H 4.883169 2.526709 1.099551 0.000000 15 H 3.506906 2.519022 1.097479 1.745450 0.000000 16 C 4.415608 3.575834 1.560446 2.193748 2.192327 17 H 5.502587 4.243936 2.193746 2.309285 2.894258 18 H 4.327576 4.238676 2.192330 2.894324 2.308214 19 O 2.113649 3.926732 3.383970 4.255183 2.523714 20 O 3.295799 5.193816 3.877254 4.838097 3.415758 21 C 3.219663 5.020328 3.886337 4.726828 3.072120 22 H 4.055582 5.140007 3.707012 4.353194 2.838102 23 H 3.686570 5.945837 4.971624 5.799225 4.115327 16 17 18 19 20 16 C 0.000000 17 H 1.099550 0.000000 18 H 1.097479 1.745450 0.000000 19 O 3.877215 4.838025 3.415645 0.000000 20 O 3.383947 4.255097 2.523606 2.295350 0.000000 21 C 3.886308 4.726736 3.072030 1.426176 1.426176 22 H 3.706990 4.353094 2.838057 2.069916 2.069916 23 H 4.971595 5.799130 4.115240 2.071962 2.071962 21 22 23 21 C 0.000000 22 H 1.091748 0.000000 23 H 1.104315 1.812986 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7711650 0.7816931 0.7542584 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 614.4143479392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000331 0.000000 0.000010 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527517900 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-02 4.80D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.29D-07 9.65D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.39D-10 3.37D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.80D-13 7.11D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.22D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000786633 -0.000001714 0.000184858 2 6 -0.000786861 0.000001711 0.000185005 3 6 -0.000767229 0.000005140 0.000172180 4 6 0.000806495 0.000001994 -0.000157267 5 6 0.000806399 -0.000001975 -0.000157192 6 6 -0.000766995 -0.000005159 0.000172009 7 1 -0.000069454 0.000000029 0.000017369 8 1 -0.000072532 -0.000000176 0.000019733 9 1 -0.000072489 0.000000175 0.000019703 10 1 0.000070156 -0.000000361 -0.000014088 11 1 0.000070139 0.000000362 -0.000014076 12 1 -0.000069413 -0.000000033 0.000017341 13 6 -0.000597541 -0.000002710 0.000071622 14 1 -0.000035207 -0.000000540 0.000010676 15 1 -0.000051932 0.000002851 -0.000007971 16 6 -0.000597100 0.000002684 0.000071373 17 1 -0.000035066 0.000000574 0.000010661 18 1 -0.000051896 -0.000002909 -0.000008090 19 8 0.001017543 0.000009748 -0.000170319 20 8 0.001017744 -0.000009684 -0.000170472 21 6 0.000827687 -0.000000001 -0.000206640 22 1 0.000080752 0.000000004 -0.000018123 23 1 0.000063432 -0.000000008 -0.000028292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017744 RMS 0.000330249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 37 Maximum DWI gradient std dev = 0.001340901 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 9.22258 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303809 -0.732954 -0.667531 2 6 0 -2.303857 0.732850 -0.667580 3 6 0 -1.715537 1.428596 0.315807 4 6 0 1.282997 0.664832 -1.259777 5 6 0 1.282993 -0.664908 -1.259720 6 6 0 -1.715467 -1.428596 0.315915 7 1 0 -1.726704 2.517403 0.300013 8 1 0 -2.796632 1.249917 -1.488252 9 1 0 -2.796534 -1.250107 -1.488179 10 1 0 0.819221 1.392964 -1.904280 11 1 0 0.819214 -1.393092 -1.904163 12 1 0 -1.726571 -2.517405 0.300199 13 6 0 -1.016312 -0.780176 1.486809 14 1 0 -1.475738 -1.154710 2.412905 15 1 0 0.015604 -1.153627 1.505925 16 6 0 -1.016287 0.780300 1.486712 17 1 0 -1.475599 1.154960 2.412813 18 1 0 0.015643 1.153723 1.505668 19 8 0 1.951514 -1.147584 -0.136265 20 8 0 1.951520 1.147600 -0.136361 21 6 0 2.640869 0.000027 0.355412 22 1 0 2.630152 0.000073 1.447062 23 1 0 3.673663 0.000008 -0.035610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465804 0.000000 3 C 2.446490 1.340609 0.000000 4 C 3.894835 3.636048 3.472320 0.000000 5 C 3.635996 3.894850 3.981988 1.329740 0.000000 6 C 1.340608 2.446490 2.857191 3.981964 3.472263 7 H 3.440060 2.110443 1.088979 3.863064 4.649533 8 H 2.201870 1.087974 2.110763 4.127699 4.512441 9 H 1.087974 2.201870 3.405637 4.512398 4.127614 10 H 3.975222 3.423272 3.369726 1.077335 2.205761 11 H 3.423202 3.975216 4.394901 2.205761 1.077334 12 H 2.110444 3.440060 3.946047 4.649479 3.862974 13 C 2.510191 2.930599 2.595927 3.862461 3.583784 14 H 3.217557 3.706489 3.335985 4.940643 4.619381 15 H 3.206331 3.696325 3.328830 3.544317 3.081219 16 C 2.930599 2.510191 1.510052 3.583747 3.862409 17 H 3.706571 3.217609 2.128352 4.619306 4.940571 18 H 3.696242 3.206279 2.118563 3.081053 3.544146 19 O 4.308357 4.682575 4.504258 2.234737 1.393574 20 O 4.682568 4.308415 3.705499 1.393574 2.234736 21 C 5.102305 5.102338 4.584829 2.212378 2.212378 22 H 5.417823 5.417851 4.712264 3.095756 3.095755 23 H 6.055306 6.055344 5.586398 2.766923 2.766923 6 7 8 9 10 6 C 0.000000 7 H 3.946047 0.000000 8 H 3.405637 2.439090 0.000000 9 H 2.110763 4.305380 2.500023 0.000000 10 H 4.394896 3.550353 3.642517 4.498071 0.000000 11 H 3.369661 5.160627 4.498091 3.642406 2.786056 12 H 1.088979 5.034808 4.305380 2.439090 5.160598 13 C 1.510052 3.575916 4.017686 3.498653 4.426195 14 H 2.128345 4.244021 4.769279 4.119716 5.513218 15 H 2.118570 4.238670 4.759284 4.108782 4.331331 16 C 2.595927 2.220467 3.498653 4.017686 3.904263 17 H 3.336057 2.526505 4.119763 4.769376 4.894909 18 H 3.328757 2.519723 4.108735 4.759187 3.511513 19 O 3.705426 5.210735 5.488239 4.937828 3.295809 20 O 4.504235 3.949192 4.937916 5.488207 2.113727 21 C 4.584778 5.041423 5.876031 5.875969 3.219454 22 H 4.712217 5.160898 6.295090 6.295038 4.055997 23 H 5.586341 5.967738 6.748123 6.748051 3.685119 11 12 13 14 15 11 H 0.000000 12 H 3.550255 0.000000 13 C 3.904294 2.220467 0.000000 14 H 4.894968 2.526536 1.099547 0.000000 15 H 3.511671 2.519691 1.097580 1.745484 0.000000 16 C 4.426141 3.575916 1.560476 2.193899 2.192086 17 H 5.513167 4.244101 2.193896 2.309670 2.894081 18 H 4.331159 4.238590 2.192089 2.894160 2.307350 19 O 2.113726 3.949078 3.402550 4.271343 2.538616 20 O 3.295808 5.210681 3.893459 4.852369 3.426444 21 C 3.219454 5.041333 3.906885 4.744802 3.089759 22 H 4.055996 5.160816 3.729218 4.373180 2.858382 23 H 3.685118 5.967635 4.992225 5.817640 4.133836 16 17 18 19 20 16 C 0.000000 17 H 1.099546 0.000000 18 H 1.097581 1.745484 0.000000 19 O 3.893409 4.852279 3.426303 0.000000 20 O 3.402521 4.271239 2.538487 2.295184 0.000000 21 C 3.906847 4.744689 3.089647 1.426172 1.426172 22 H 3.729188 4.373057 2.858321 2.069925 2.069925 23 H 4.992189 5.817524 4.133728 2.071931 2.071931 21 22 23 21 C 0.000000 22 H 1.091702 0.000000 23 H 1.104338 1.813072 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7717141 0.7743749 0.7473421 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 613.3544449791 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000342 0.000000 0.000010 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527716902 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-02 4.82D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.27D-07 9.77D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.38D-10 3.40D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.80D-13 7.25D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.22D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000747089 -0.000001586 0.000171817 2 6 -0.000747384 0.000001571 0.000171985 3 6 -0.000691114 0.000003984 0.000138165 4 6 0.000699918 0.000001058 -0.000105873 5 6 0.000699827 -0.000001068 -0.000105749 6 6 -0.000690821 -0.000004000 0.000137941 7 1 -0.000061996 0.000000018 0.000013928 8 1 -0.000070334 -0.000000291 0.000019763 9 1 -0.000070281 0.000000291 0.000019723 10 1 0.000058684 -0.000000254 -0.000008207 11 1 0.000058671 0.000000273 -0.000008185 12 1 -0.000061944 -0.000000013 0.000013891 13 6 -0.000512569 -0.000002823 0.000031884 14 1 -0.000028089 -0.000000200 0.000007027 15 1 -0.000045263 0.000002452 -0.000011449 16 6 -0.000512029 0.000002784 0.000031589 17 1 -0.000027915 0.000000243 0.000007005 18 1 -0.000045221 -0.000002518 -0.000011595 19 8 0.000948255 0.000005654 -0.000147479 20 8 0.000948510 -0.000005554 -0.000147619 21 6 0.000765016 -0.000000025 -0.000179073 22 1 0.000073800 0.000000009 -0.000015491 23 1 0.000059368 -0.000000004 -0.000023999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948510 RMS 0.000299738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 45 Maximum DWI gradient std dev = 0.001479053 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 9.48607 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316159 -0.732993 -0.664711 2 6 0 -2.316212 0.732889 -0.664756 3 6 0 -1.726704 1.428657 0.317870 4 6 0 1.294087 0.664853 -1.261181 5 6 0 1.294081 -0.664929 -1.261122 6 6 0 -1.726627 -1.428658 0.317974 7 1 0 -1.738602 2.517460 0.302499 8 1 0 -2.810753 1.249918 -1.484379 9 1 0 -2.810643 -1.250108 -1.484314 10 1 0 0.829933 1.392998 -1.905476 11 1 0 0.829923 -1.393126 -1.905355 12 1 0 -1.738457 -2.517462 0.302676 13 6 0 -1.024375 -0.780191 1.487027 14 1 0 -1.480946 -1.154871 2.414473 15 1 0 0.007835 -1.153240 1.503257 16 6 0 -1.024340 0.780314 1.486924 17 1 0 -1.480771 1.155132 2.414382 18 1 0 0.007889 1.153322 1.502968 19 8 0 1.963138 -1.147531 -0.137990 20 8 0 1.963147 1.147547 -0.138089 21 6 0 2.653391 0.000026 0.352579 22 1 0 2.644533 0.000074 1.444211 23 1 0 3.685486 0.000006 -0.040328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465882 0.000000 3 C 2.446560 1.340585 0.000000 4 C 3.917094 3.659865 3.493132 0.000000 5 C 3.659805 3.917112 4.000182 1.329782 0.000000 6 C 1.340585 2.446560 2.857315 4.000154 3.493066 7 H 3.440132 2.110428 1.088976 3.882583 4.665798 8 H 2.201911 1.087966 2.110737 4.152328 4.534991 9 H 1.087966 2.201911 3.405668 4.534939 4.152229 10 H 3.994651 3.445774 3.388352 1.077381 2.205830 11 H 3.445694 3.994646 4.409255 2.205830 1.077380 12 H 2.110428 3.440132 3.946166 4.665737 3.882477 13 C 2.510161 2.930602 2.595998 3.875057 3.597339 14 H 3.218219 3.707150 3.336279 4.952034 4.631503 15 H 3.205876 3.695803 3.328657 3.549933 3.087826 16 C 2.930602 2.510162 1.510083 3.597293 3.874992 17 H 3.707250 3.218282 2.128534 4.631411 4.951944 18 H 3.695702 3.205813 2.118744 3.087625 3.549721 19 O 4.331473 4.703861 4.523216 2.234709 1.393546 20 O 4.703852 4.331540 3.728528 1.393547 2.234709 21 C 5.125293 5.125331 4.607323 2.212222 2.212221 22 H 5.439982 5.440014 4.734681 3.095930 3.095929 23 H 6.078395 6.078438 5.609024 2.766098 2.766098 6 7 8 9 10 6 C 0.000000 7 H 3.946166 0.000000 8 H 3.405668 2.439078 0.000000 9 H 2.110737 4.305407 2.500026 0.000000 10 H 4.409249 3.568885 3.667751 4.518538 0.000000 11 H 3.388275 5.173453 4.518565 3.667622 2.786124 12 H 1.088976 5.034922 4.305408 2.439078 5.173419 13 C 1.510083 3.575994 4.017679 3.498634 4.435120 14 H 2.128526 4.244153 4.769951 4.120400 5.522115 15 H 2.118752 4.238620 4.758737 4.108379 4.333432 16 C 2.595998 2.220520 3.498634 4.017679 3.914344 17 H 3.336366 2.526354 4.120457 4.770069 4.904804 18 H 3.328570 2.520363 4.108322 4.758618 3.514355 19 O 3.728446 5.227721 5.509135 4.961058 3.295823 20 O 4.523192 3.971615 4.961159 5.509096 2.113782 21 C 4.607266 5.062567 5.898603 5.898532 3.219345 22 H 4.734630 5.181951 6.316557 6.316499 4.056281 23 H 5.608960 5.989644 6.771166 6.771084 3.684208 11 12 13 14 15 11 H 0.000000 12 H 3.568768 0.000000 13 C 3.914379 2.220520 0.000000 14 H 4.904875 2.526391 1.099544 0.000000 15 H 3.514543 2.520324 1.097673 1.745505 0.000000 16 C 4.435052 3.575994 1.560505 2.194032 2.191867 17 H 5.522051 4.244249 2.194028 2.310002 2.893903 18 H 4.333220 4.238523 2.191871 2.893998 2.306562 19 O 2.113781 3.971486 3.420651 4.286822 2.552829 20 O 3.295823 5.227661 3.909280 4.866054 3.436697 21 C 3.219344 5.062467 3.927044 4.762136 3.106936 22 H 4.056280 5.181862 3.751204 4.392594 2.878506 23 H 3.684207 5.989529 5.012416 5.835393 4.151837 16 17 18 19 20 16 C 0.000000 17 H 1.099543 0.000000 18 H 1.097674 1.745505 0.000000 19 O 3.909214 4.865939 3.436520 0.000000 20 O 3.420615 4.286693 2.552672 2.295078 0.000000 21 C 3.926995 4.761995 3.106794 1.426182 1.426182 22 H 3.751163 4.392439 2.878424 2.069941 2.069941 23 H 5.012369 5.835248 4.151701 2.071922 2.071922 21 22 23 21 C 0.000000 22 H 1.091668 0.000000 23 H 1.104353 1.813130 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727068 0.7671933 0.7404718 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 612.3203651986 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000347 0.000000 0.000003 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527897209 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-02 4.85D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.27D-07 9.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.38D-10 3.43D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.79D-13 7.37D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.22D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000708436 -0.000001713 0.000159902 2 6 -0.000708793 0.000001715 0.000160139 3 6 -0.000623029 0.000002761 0.000108636 4 6 0.000607389 0.000000559 -0.000062064 5 6 0.000607251 -0.000000518 -0.000061973 6 6 -0.000622652 -0.000002785 0.000108352 7 1 -0.000055421 0.000000000 0.000010998 8 1 -0.000067964 -0.000000444 0.000019877 9 1 -0.000067899 0.000000439 0.000019824 10 1 0.000049088 -0.000000254 -0.000003251 11 1 0.000049064 0.000000250 -0.000003237 12 1 -0.000055355 -0.000000010 0.000010952 13 6 -0.000436036 -0.000002951 -0.000003197 14 1 -0.000021459 0.000000117 0.000003646 15 1 -0.000039319 0.000002144 -0.000014617 16 6 -0.000435368 0.000002933 -0.000003579 17 1 -0.000021238 -0.000000071 0.000003609 18 1 -0.000039282 -0.000002234 -0.000014798 19 8 0.000878097 0.000003222 -0.000122448 20 8 0.000878365 -0.000003153 -0.000122666 21 6 0.000709249 0.000000002 -0.000158730 22 1 0.000068718 0.000000004 -0.000013743 23 1 0.000055031 -0.000000013 -0.000021632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878365 RMS 0.000272268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.001788636 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 9.74955 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329050 -0.733029 -0.661826 2 6 0 -2.329111 0.732925 -0.661866 3 6 0 -1.737792 1.428712 0.319633 4 6 0 1.304679 0.664872 -1.261975 5 6 0 1.304671 -0.664946 -1.261914 6 6 0 -1.737707 -1.428713 0.319731 7 1 0 -1.750337 2.517510 0.304635 8 1 0 -2.825818 1.249920 -1.480189 9 1 0 -2.825690 -1.250109 -1.480135 10 1 0 0.839771 1.393025 -1.905787 11 1 0 0.839756 -1.393152 -1.905662 12 1 0 -1.750174 -2.517513 0.304801 13 6 0 -1.031897 -0.780206 1.486657 14 1 0 -1.485319 -1.155005 2.415597 15 1 0 0.000582 -1.152887 1.499675 16 6 0 -1.031848 0.780327 1.486546 17 1 0 -1.485093 1.155281 2.415508 18 1 0 0.000656 1.152951 1.499340 19 8 0 1.974966 -1.147497 -0.139536 20 8 0 1.974979 1.147515 -0.139638 21 6 0 2.666194 0.000026 0.349792 22 1 0 2.659385 0.000075 1.441411 23 1 0 3.697526 0.000003 -0.045144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465954 0.000000 3 C 2.446624 1.340566 0.000000 4 C 3.939326 3.683638 3.513057 0.000000 5 C 3.683567 3.939349 4.017621 1.329818 0.000000 6 C 1.340566 2.446624 2.857425 4.017587 3.512977 7 H 3.440197 2.110413 1.088973 3.901238 4.681365 8 H 2.201949 1.087959 2.110717 4.177428 4.557992 9 H 1.087959 2.201949 3.405697 4.557927 4.177310 10 H 4.013598 3.467692 3.405525 1.077423 2.205890 11 H 3.467596 4.013595 4.422511 2.205889 1.077423 12 H 2.110414 3.440197 3.946272 4.681291 3.901112 13 C 2.510141 2.930610 2.596064 3.886234 3.609360 14 H 3.218769 3.707700 3.336525 4.961912 4.642013 15 H 3.205550 3.695404 3.328528 3.554100 3.092751 16 C 2.930611 2.510141 1.510114 3.609301 3.886151 17 H 3.707824 3.218847 2.128687 4.641897 4.961798 18 H 3.695279 3.205471 2.118951 3.092500 3.553833 19 O 4.355355 4.725874 4.542275 2.234689 1.393515 20 O 4.725864 4.355433 3.751622 1.393516 2.234689 21 C 5.149097 5.149142 4.630026 2.212133 2.212132 22 H 5.463106 5.463143 4.757578 3.096042 3.096041 23 H 6.102233 6.102284 5.631780 2.765582 2.765582 6 7 8 9 10 6 C 0.000000 7 H 3.946272 0.000000 8 H 3.405697 2.439065 0.000000 9 H 2.110717 4.305431 2.500029 0.000000 10 H 4.422503 3.585958 3.692988 4.539046 0.000000 11 H 3.405431 5.185293 4.539084 3.692835 2.786176 12 H 1.088973 5.035022 4.305432 2.439066 5.185250 13 C 1.510114 3.576068 4.017678 3.498623 4.442381 14 H 2.128678 4.244262 4.770508 4.120967 5.529273 15 H 2.118961 4.238591 4.758320 4.108106 4.333945 16 C 2.596065 2.220573 3.498623 4.017678 3.922535 17 H 3.336633 2.526223 4.121038 4.770654 4.912749 18 H 3.328419 2.520976 4.108035 4.758172 3.515201 19 O 3.751526 5.244754 5.531047 4.985382 3.295840 20 O 4.542247 3.994026 4.985501 5.531000 2.113824 21 C 4.629962 5.083848 5.922268 5.922184 3.219301 22 H 4.757522 5.203401 6.339188 6.339120 4.056481 23 H 5.631707 6.011605 6.795268 6.795169 3.683648 11 12 13 14 15 11 H 0.000000 12 H 3.585815 0.000000 13 C 3.922578 2.220572 0.000000 14 H 4.912837 2.526269 1.099543 0.000000 15 H 3.515432 2.520928 1.097759 1.745514 0.000000 16 C 4.442295 3.576068 1.560533 2.194147 2.191666 17 H 5.529190 4.244381 2.194142 2.310286 2.893721 18 H 4.333678 4.238470 2.191671 2.893839 2.305838 19 O 2.113823 3.993876 3.438114 4.301433 2.566171 20 O 3.295840 5.244685 3.924569 4.878984 3.446366 21 C 3.219300 5.083733 3.946784 4.778777 3.123608 22 H 4.056480 5.203301 3.773121 4.411555 2.898611 23 H 3.683648 6.011471 5.032154 5.852449 4.169294 16 17 18 19 20 16 C 0.000000 17 H 1.099542 0.000000 18 H 1.097760 1.745514 0.000000 19 O 3.924484 4.878836 3.446139 0.000000 20 O 3.438067 4.301270 2.565975 2.295012 0.000000 21 C 3.946719 4.778596 3.123426 1.426201 1.426201 22 H 3.773066 4.411355 2.898502 2.069963 2.069963 23 H 5.032092 5.852265 4.169120 2.071927 2.071927 21 22 23 21 C 0.000000 22 H 1.091641 0.000000 23 H 1.104364 1.813169 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7741678 0.7601684 0.7336684 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 611.3159972985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000346 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528060907 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-02 4.87D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.27D-07 1.00D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.38D-10 3.46D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.80D-13 7.49D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.19D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000670368 -0.000002107 0.000148979 2 6 -0.000670833 0.000002103 0.000149273 3 6 -0.000562019 0.000001527 0.000083146 4 6 0.000526456 0.000000339 -0.000024837 5 6 0.000526303 -0.000000315 -0.000024699 6 6 -0.000561538 -0.000001551 0.000082768 7 1 -0.000049620 -0.000000022 0.000008536 8 1 -0.000065374 -0.000000644 0.000020098 9 1 -0.000065294 0.000000636 0.000020026 10 1 0.000040971 -0.000000318 0.000000951 11 1 0.000040947 0.000000327 0.000000975 12 1 -0.000049536 0.000000018 0.000008475 13 6 -0.000367679 -0.000003203 -0.000033620 14 1 -0.000015431 0.000000420 0.000000554 15 1 -0.000034184 0.000001934 -0.000017348 16 6 -0.000366836 0.000003182 -0.000034095 17 1 -0.000015147 -0.000000363 0.000000496 18 1 -0.000034148 -0.000002047 -0.000017577 19 8 0.000809389 0.000001963 -0.000097680 20 8 0.000809726 -0.000001862 -0.000097917 21 6 0.000658844 -0.000000015 -0.000143435 22 1 0.000064789 0.000000008 -0.000012671 23 1 0.000050581 -0.000000011 -0.000020399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809726 RMS 0.000247579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.002300148 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.01303 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342448 -0.733061 -0.658880 2 6 0 -2.342520 0.732958 -0.658913 3 6 0 -1.748782 1.428760 0.321093 4 6 0 1.314758 0.664888 -1.262149 5 6 0 1.314746 -0.664962 -1.262086 6 6 0 -1.748686 -1.428762 0.321183 7 1 0 -1.761902 2.517554 0.306428 8 1 0 -2.841801 1.249922 -1.475679 9 1 0 -2.841648 -1.250111 -1.475642 10 1 0 0.848734 1.393044 -1.905217 11 1 0 0.848711 -1.393170 -1.905087 12 1 0 -1.761716 -2.517558 0.306577 13 6 0 -1.038837 -0.780219 1.485677 14 1 0 -1.488792 -1.155113 2.416263 15 1 0 -0.006116 -1.152565 1.495133 16 6 0 -1.038769 0.780339 1.485554 17 1 0 -1.488495 1.155412 2.416176 18 1 0 -0.006014 1.152603 1.494734 19 8 0 1.986929 -1.147476 -0.140861 20 8 0 1.986948 1.147495 -0.140968 21 6 0 2.679274 0.000026 0.347007 22 1 0 2.674843 0.000077 1.438616 23 1 0 3.709723 0.000000 -0.050244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466019 0.000000 3 C 2.446683 1.340551 0.000000 4 C 3.961483 3.707318 3.532057 0.000000 5 C 3.707230 3.961513 4.034269 1.329851 0.000000 6 C 1.340551 2.446683 2.857522 4.034228 3.531960 7 H 3.440255 2.110399 1.088972 3.919010 4.696212 8 H 2.201984 1.087952 2.110702 4.202956 4.581406 9 H 1.087952 2.201984 3.405725 4.581322 4.202810 10 H 4.032037 3.488995 3.421230 1.077462 2.205941 11 H 3.488878 4.032037 4.434652 2.205940 1.077462 12 H 2.110399 3.440255 3.946366 4.696121 3.918855 13 C 2.510129 2.930624 2.596125 3.895933 3.619784 14 H 3.219218 3.708149 3.336725 4.970213 4.650841 15 H 3.205340 3.695118 3.328437 3.556747 3.095915 16 C 2.930624 2.510129 1.510145 3.619708 3.895825 17 H 3.708307 3.219317 2.128813 4.650690 4.970063 18 H 3.694957 3.205239 2.119183 3.095595 3.556403 19 O 4.379907 4.748530 4.561352 2.234674 1.393483 20 O 4.748515 4.380000 3.774690 1.393484 2.234673 21 C 5.173676 5.173730 4.652917 2.212088 2.212087 22 H 5.487275 5.487319 4.781051 3.096117 3.096116 23 H 6.126711 6.126773 5.654602 2.765258 2.765258 6 7 8 9 10 6 C 0.000000 7 H 3.946366 0.000000 8 H 3.405724 2.439053 0.000000 9 H 2.110702 4.305453 2.500032 0.000000 10 H 4.434640 3.601571 3.718203 4.559575 0.000000 11 H 3.421113 5.196140 4.559628 3.718016 2.786215 12 H 1.088972 5.035112 4.305453 2.439053 5.196084 13 C 1.510145 3.576138 4.017683 3.498618 4.447939 14 H 2.128800 4.244346 4.770958 4.121428 5.534648 15 H 2.119196 4.238582 4.758022 4.107951 4.332814 16 C 2.596126 2.220625 3.498619 4.017683 3.928791 17 H 3.336862 2.526108 4.121518 4.771143 4.918694 18 H 3.328299 2.521568 4.107860 4.757834 3.513983 19 O 3.774576 5.261772 5.553908 5.010721 3.295858 20 O 4.561320 4.016354 5.010865 5.553846 2.113860 21 C 4.652841 5.105256 5.946991 5.946888 3.219300 22 H 4.780988 5.225346 6.363064 6.362982 4.056631 23 H 5.654516 6.033571 6.820311 6.820191 3.683308 11 12 13 14 15 11 H 0.000000 12 H 3.601393 0.000000 13 C 3.928845 2.220624 0.000000 14 H 4.918807 2.526166 1.099543 0.000000 15 H 3.514273 2.521507 1.097836 1.745513 0.000000 16 C 4.447827 3.576138 1.560559 2.194246 2.191480 17 H 5.534539 4.244498 2.194240 2.310525 2.893532 18 H 4.332470 4.238429 2.191485 2.893683 2.305168 19 O 2.113858 4.016175 3.454818 4.315042 2.578514 20 O 3.295858 5.261691 3.939217 4.891033 3.455345 21 C 3.219298 5.105120 3.966069 4.794679 3.139742 22 H 4.056630 5.225232 3.795062 4.430137 2.918787 23 H 3.683308 6.033412 5.051398 5.868774 4.186175 16 17 18 19 20 16 C 0.000000 17 H 1.099541 0.000000 18 H 1.097838 1.745513 0.000000 19 O 3.939105 4.890839 3.455048 0.000000 20 O 3.454756 4.314829 2.578264 2.294971 0.000000 21 C 3.965983 4.794443 3.139504 1.426225 1.426226 22 H 3.794987 4.429876 2.918639 2.069989 2.069989 23 H 5.051315 5.868533 4.185947 2.071939 2.071939 21 22 23 21 C 0.000000 22 H 1.091618 0.000000 23 H 1.104370 1.813197 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761142 0.7533189 0.7269521 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 610.3447226088 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000341 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528209833 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-02 4.90D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.27D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.38D-10 3.49D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.80D-13 7.60D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632628 -0.000002721 0.000138964 2 6 -0.000633231 0.000002722 0.000139353 3 6 -0.000507168 0.000000238 0.000061250 4 6 0.000455343 0.000000315 0.000006626 5 6 0.000455146 -0.000000275 0.000006788 6 6 -0.000506543 -0.000000265 0.000060744 7 1 -0.000044474 -0.000000053 0.000006476 8 1 -0.000062527 -0.000000890 0.000020403 9 1 -0.000062426 0.000000876 0.000020304 10 1 0.000034060 -0.000000463 0.000004555 11 1 0.000034029 0.000000470 0.000004583 12 1 -0.000044364 0.000000044 0.000006395 13 6 -0.000307326 -0.000003547 -0.000059317 14 1 -0.000010063 0.000000716 -0.000002286 15 1 -0.000029822 0.000001785 -0.000019553 16 6 -0.000306242 0.000003542 -0.000059931 17 1 -0.000009689 -0.000000649 -0.000002379 18 1 -0.000029796 -0.000001935 -0.000019847 19 8 0.000743583 0.000001386 -0.000074698 20 8 0.000743993 -0.000001274 -0.000075005 21 6 0.000612518 -0.000000013 -0.000131569 22 1 0.000061506 0.000000008 -0.000012117 23 1 0.000046120 -0.000000016 -0.000019739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743993 RMS 0.000225399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 57 Maximum DWI gradient std dev = 0.003020378 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.27651 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356307 -0.733091 -0.655881 2 6 0 -2.356395 0.732988 -0.655904 3 6 0 -1.759651 1.428802 0.322250 4 6 0 1.324301 0.664904 -1.261702 5 6 0 1.324284 -0.664977 -1.261634 6 6 0 -1.759538 -1.428805 0.322329 7 1 0 -1.773288 2.517593 0.307888 8 1 0 -2.858654 1.249924 -1.470851 9 1 0 -2.858465 -1.250112 -1.470838 10 1 0 0.856812 1.393058 -1.903769 11 1 0 0.856780 -1.393183 -1.903630 12 1 0 -1.773066 -2.517598 0.308013 13 6 0 -1.045174 -0.780232 1.484080 14 1 0 -1.491339 -1.155194 2.416464 15 1 0 -0.012240 -1.152274 1.489623 16 6 0 -1.045078 0.780350 1.483940 17 1 0 -1.490941 1.155525 2.416380 18 1 0 -0.012098 1.152274 1.489133 19 8 0 1.998973 -1.147462 -0.141941 20 8 0 1.999000 1.147483 -0.142054 21 6 0 2.692615 0.000026 0.344195 22 1 0 2.690978 0.000080 1.435794 23 1 0 3.722026 -0.000005 -0.055749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466079 0.000000 3 C 2.446738 1.340540 0.000000 4 C 3.983502 3.730837 3.550099 0.000000 5 C 3.730727 3.983542 4.050093 1.329881 0.000000 6 C 1.340540 2.446738 2.857608 4.050041 3.549976 7 H 3.440307 2.110385 1.088971 3.935877 4.710319 8 H 2.202017 1.087946 2.110691 4.228842 4.605170 9 H 1.087946 2.202017 3.405751 4.605058 4.228657 10 H 4.049922 3.509637 3.435450 1.077499 2.205986 11 H 3.509491 4.049927 4.445656 2.205985 1.077499 12 H 2.110385 3.440308 3.946449 4.710203 3.935680 13 C 2.510125 2.930643 2.596182 3.904119 3.628575 14 H 3.219572 3.708503 3.336879 4.976895 4.657944 15 H 3.205239 3.694937 3.328387 3.557846 3.097284 16 C 2.930642 2.510125 1.510175 3.628475 3.903975 17 H 3.708709 3.219702 2.128912 4.657744 4.976696 18 H 3.694727 3.205107 2.119440 3.096867 3.557392 19 O 4.405031 4.771737 4.580378 2.234662 1.393452 20 O 4.771716 4.405145 3.797654 1.393453 2.234662 21 C 5.198965 5.199032 4.675956 2.212070 2.212068 22 H 5.512507 5.512561 4.805136 3.096172 3.096170 23 H 6.151724 6.151801 5.677425 2.765051 2.765052 6 7 8 9 10 6 C 0.000000 7 H 3.946449 0.000000 8 H 3.405751 2.439040 0.000000 9 H 2.110691 4.305471 2.500036 0.000000 10 H 4.445639 3.615720 3.743340 4.580072 0.000000 11 H 3.435299 5.205981 4.580148 3.743103 2.786241 12 H 1.088971 5.035192 4.305471 2.439041 5.205907 13 C 1.510175 3.576204 4.017694 3.498621 4.451770 14 H 2.128895 4.244403 4.771306 4.121790 5.538214 15 H 2.119457 4.238598 4.757839 4.107907 4.330020 16 C 2.596182 2.220677 3.498621 4.017694 3.933086 17 H 3.337058 2.526003 4.121907 4.771548 4.922606 18 H 3.328206 2.522148 4.107788 4.757593 3.510664 19 O 3.797513 5.278724 5.577634 5.036983 3.295877 20 O 4.580340 4.038540 5.037162 5.577552 2.113892 21 C 4.675864 5.126769 5.972707 5.972577 3.219325 22 H 4.805061 5.247830 6.388201 6.388099 4.056751 23 H 5.677319 6.055494 6.846180 6.846028 3.683103 11 12 13 14 15 11 H 0.000000 12 H 3.615490 0.000000 13 C 3.933156 2.220676 0.000000 14 H 4.922755 2.526080 1.099545 0.000000 15 H 3.511040 2.522067 1.097906 1.745502 0.000000 16 C 4.451622 3.576204 1.560582 2.194330 2.191306 17 H 5.538067 4.244601 2.194322 2.310719 2.893332 18 H 4.329566 4.238398 2.191313 2.893529 2.304548 19 O 2.113890 4.038318 3.470681 4.327560 2.589788 20 O 3.295877 5.278623 3.953149 4.902122 3.463572 21 C 3.219324 5.126603 3.984872 4.809814 3.155320 22 H 4.056750 5.247693 3.817073 4.448387 2.939082 23 H 3.683103 6.055298 5.070111 5.884342 4.202456 16 17 18 19 20 16 C 0.000000 17 H 1.099543 0.000000 18 H 1.097908 1.745501 0.000000 19 O 3.952998 4.901862 3.463177 0.000000 20 O 3.470598 4.327277 2.589460 2.294945 0.000000 21 C 3.984755 4.809498 3.155001 1.426253 1.426253 22 H 3.816969 4.448039 2.938880 2.070017 2.070017 23 H 5.069997 5.884020 4.202153 2.071955 2.071955 21 22 23 21 C 0.000000 22 H 1.091600 0.000000 23 H 1.104374 1.813218 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7785545 0.7466604 0.7203415 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 609.4092577509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000334 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528345582 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-02 4.92D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.27D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.38D-10 3.52D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.80D-13 7.70D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594997 -0.000003529 0.000129768 2 6 -0.000595800 0.000003531 0.000130283 3 6 -0.000457621 -0.000001095 0.000042579 4 6 0.000392744 0.000000388 0.000032847 5 6 0.000392496 -0.000000347 0.000033064 6 6 -0.000456799 0.000001066 0.000041886 7 1 -0.000039877 -0.000000081 0.000004764 8 1 -0.000059402 -0.000001176 0.000020766 9 1 -0.000059273 0.000001153 0.000020625 10 1 0.000028165 -0.000000671 0.000007647 11 1 0.000028127 0.000000685 0.000007685 12 1 -0.000039731 0.000000072 0.000004654 13 6 -0.000254708 -0.000003980 -0.000080305 14 1 -0.000005413 0.000001008 -0.000004870 15 1 -0.000026194 0.000001678 -0.000021178 16 6 -0.000253285 0.000003994 -0.000081108 17 1 -0.000004911 -0.000000929 -0.000005019 18 1 -0.000026190 -0.000001881 -0.000021563 19 8 0.000681324 0.000001235 -0.000054421 20 8 0.000681848 -0.000001092 -0.000054811 21 6 0.000569286 -0.000000022 -0.000122026 22 1 0.000058531 0.000000011 -0.000011983 23 1 0.000041680 -0.000000020 -0.000019283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681848 RMS 0.000205434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.003993450 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.53999 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370571 -0.733119 -0.652836 2 6 0 -2.370681 0.733015 -0.652843 3 6 0 -1.770377 1.428839 0.323113 4 6 0 1.333293 0.664919 -1.260638 5 6 0 1.333269 -0.664990 -1.260564 6 6 0 -1.770239 -1.428843 0.323173 7 1 0 -1.784481 2.517628 0.309025 8 1 0 -2.876309 1.249927 -1.465713 9 1 0 -2.876067 -1.250114 -1.465734 10 1 0 0.863999 1.393065 -1.901453 11 1 0 0.863953 -1.393189 -1.901303 12 1 0 -1.784207 -2.517634 0.309114 13 6 0 -1.050902 -0.780245 1.481877 14 1 0 -1.492970 -1.155247 2.416198 15 1 0 -0.017790 -1.152014 1.483174 16 6 0 -1.050766 0.780360 1.481712 17 1 0 -1.492424 1.155623 2.416119 18 1 0 -0.017590 1.151962 1.482551 19 8 0 2.011049 -1.147452 -0.142767 20 8 0 2.011088 1.147476 -0.142887 21 6 0 2.706191 0.000025 0.341336 22 1 0 2.707811 0.000084 1.432918 23 1 0 3.734385 -0.000012 -0.061729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466134 0.000000 3 C 2.446788 1.340532 0.000000 4 C 4.005315 3.754129 3.567157 0.000000 5 C 3.753986 4.005371 4.065068 1.329909 0.000000 6 C 1.340531 2.446788 2.857683 4.064998 3.566995 7 H 3.440354 2.110371 1.088971 3.951821 4.723668 8 H 2.202047 1.087940 2.110685 4.255002 4.629205 9 H 1.087940 2.202047 3.405777 4.629052 4.254759 10 H 4.067204 3.529568 3.448175 1.077533 2.206025 11 H 3.529378 4.067217 4.455510 2.206023 1.077533 12 H 2.110371 3.440354 3.946523 4.723513 3.951562 13 C 2.510128 2.930665 2.596234 3.910789 3.635731 14 H 3.219836 3.708763 3.336984 4.981956 4.663320 15 H 3.205245 3.694862 3.328380 3.557412 3.096878 16 C 2.930665 2.510128 1.510205 3.635595 3.910593 17 H 3.709039 3.220009 2.128986 4.663047 4.981683 18 H 3.694581 3.205068 2.119722 3.096318 3.556799 19 O 4.430625 4.795404 4.599294 2.234653 1.393422 20 O 4.795375 4.430771 3.820445 1.393425 2.234653 21 C 5.224882 5.224969 4.699096 2.212069 2.212068 22 H 5.538765 5.538833 4.829822 3.096215 3.096213 23 H 6.177163 6.177263 5.700186 2.764915 2.764916 6 7 8 9 10 6 C 0.000000 7 H 3.946523 0.000000 8 H 3.405776 2.439026 0.000000 9 H 2.110684 4.305486 2.500041 0.000000 10 H 4.455484 3.628402 3.768323 4.600472 0.000000 11 H 3.447975 5.214810 4.600583 3.768015 2.786254 12 H 1.088971 5.035263 4.305487 2.439027 5.214708 13 C 1.510205 3.576267 4.017709 3.498630 4.453879 14 H 2.128963 4.244428 4.771553 4.122057 5.539973 15 H 2.119744 4.238644 4.757771 4.107972 4.325585 16 C 2.596234 2.220728 3.498630 4.017709 3.935421 17 H 3.337225 2.525906 4.122214 4.771878 4.924483 18 H 3.328136 2.522719 4.107813 4.757441 3.505255 19 O 3.820265 5.295562 5.602132 5.064058 3.295895 20 O 4.599246 4.060527 5.064287 5.602021 2.113925 21 C 4.698981 5.148349 5.999332 5.999162 3.219368 22 H 4.829731 5.270849 6.414559 6.414427 4.056855 23 H 5.700052 6.077322 6.872757 6.872558 3.682982 11 12 13 14 15 11 H 0.000000 12 H 3.628096 0.000000 13 C 3.935515 2.220728 0.000000 14 H 4.924684 2.526008 1.099548 0.000000 15 H 3.505756 2.522611 1.097969 1.745480 0.000000 16 C 4.453679 3.576267 1.560604 2.194397 2.191144 17 H 5.539773 4.244694 2.194387 2.310870 2.893116 18 H 4.324972 4.238376 2.191154 2.893381 2.303976 19 O 2.113922 4.060243 3.485664 4.338953 2.599980 20 O 3.295894 5.295432 3.966326 4.912216 3.471034 21 C 3.219366 5.148138 4.003174 4.824174 3.170341 22 H 4.056853 5.270680 3.839171 4.466340 2.959519 23 H 3.682982 6.077072 5.088266 5.899147 4.218134 16 17 18 19 20 16 C 0.000000 17 H 1.099545 0.000000 18 H 1.097972 1.745479 0.000000 19 O 3.966119 4.911860 3.470496 0.000000 20 O 3.485548 4.338568 2.599539 2.294927 0.000000 21 C 4.003012 4.823743 3.169907 1.426282 1.426283 22 H 3.839025 4.465862 2.959240 2.070048 2.070047 23 H 5.088110 5.898708 4.217720 2.071973 2.071972 21 22 23 21 C 0.000000 22 H 1.091584 0.000000 23 H 1.104375 1.813236 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7814875 0.7402048 0.7138527 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 608.5114710209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000325 0.000000 -0.000066 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528469512 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.03D-02 4.95D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.28D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.39D-10 3.55D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.81D-13 7.80D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557319 -0.000004488 0.000121270 2 6 -0.000558406 0.000004495 0.000121971 3 6 -0.000412662 -0.000002447 0.000026832 4 6 0.000337750 0.000000528 0.000054220 5 6 0.000337424 -0.000000480 0.000054510 6 6 -0.000411560 0.000002417 0.000025863 7 1 -0.000035743 -0.000000106 0.000003354 8 1 -0.000055998 -0.000001495 0.000021148 9 1 -0.000055832 0.000001456 0.000020944 10 1 0.000023168 -0.000000939 0.000010278 11 1 0.000023120 0.000000958 0.000010331 12 1 -0.000035547 0.000000095 0.000003201 13 6 -0.000209483 -0.000004463 -0.000096649 14 1 -0.000001525 0.000001293 -0.000007174 15 1 -0.000023233 0.000001595 -0.000022207 16 6 -0.000207576 0.000004515 -0.000097725 17 1 -0.000000836 -0.000001198 -0.000007414 18 1 -0.000023270 -0.000001876 -0.000022721 19 8 0.000622767 0.000001340 -0.000037229 20 8 0.000623446 -0.000001158 -0.000037751 21 6 0.000528388 -0.000000029 -0.000114051 22 1 0.000055653 0.000000013 -0.000012188 23 1 0.000037275 -0.000000026 -0.000018813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623446 RMS 0.000187377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 12 Maximum DWI gradient std dev = 0.005238271 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.80347 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385176 -0.733144 -0.649749 2 6 0 -2.385321 0.733041 -0.649733 3 6 0 -1.780940 1.428871 0.323691 4 6 0 1.341729 0.664933 -1.258977 5 6 0 1.341695 -0.665003 -1.258894 6 6 0 -1.780764 -1.428877 0.323725 7 1 0 -1.795466 2.517659 0.309856 8 1 0 -2.894681 1.249931 -1.460276 9 1 0 -2.894360 -1.250116 -1.460350 10 1 0 0.870304 1.393066 -1.898294 11 1 0 0.870238 -1.393188 -1.898128 12 1 0 -1.795115 -2.517667 0.309891 13 6 0 -1.056039 -0.780257 1.479092 14 1 0 -1.493733 -1.155266 2.415473 15 1 0 -0.022787 -1.151791 1.475852 16 6 0 -1.055844 0.780367 1.478892 17 1 0 -1.492968 1.155709 2.415400 18 1 0 -0.022503 1.151661 1.475032 19 8 0 2.023121 -1.147443 -0.143341 20 8 0 2.023175 1.147472 -0.143474 21 6 0 2.719967 0.000025 0.338414 22 1 0 2.725325 0.000089 1.429970 23 1 0 3.746757 -0.000021 -0.068215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466185 0.000000 3 C 2.446834 1.340526 0.000000 4 C 4.026860 3.777131 3.583225 0.000000 5 C 3.776939 4.026940 4.079183 1.329936 0.000000 6 C 1.340526 2.446835 2.857748 4.079087 3.583006 7 H 3.440395 2.110356 1.088972 3.966841 4.736253 8 H 2.202075 1.087935 2.110682 4.281345 4.653429 9 H 1.087935 2.202075 3.405801 4.653216 4.281016 10 H 4.083844 3.548750 3.459421 1.077565 2.206057 11 H 3.548497 4.083871 4.464218 2.206056 1.077565 12 H 2.110356 3.440396 3.946588 4.736041 3.966488 13 C 2.510138 2.930692 2.596281 3.915979 3.641288 14 H 3.220007 3.708924 3.337035 4.985434 4.667010 15 H 3.205360 3.694898 3.328422 3.555514 3.094771 16 C 2.930692 2.510138 1.510235 3.641100 3.915707 17 H 3.709305 3.220246 2.129035 4.666628 4.985052 18 H 3.694510 3.205117 2.120031 3.094000 3.554666 19 O 4.456588 4.819441 4.618051 2.234647 1.393395 20 O 4.819397 4.456780 3.843009 1.393398 2.234646 21 C 5.251333 5.251449 4.722286 2.212080 2.212078 22 H 5.565975 5.566065 4.855068 3.096254 3.096251 23 H 6.202923 6.203057 5.722828 2.764821 2.764822 6 7 8 9 10 6 C 0.000000 7 H 3.946588 0.000000 8 H 3.405801 2.439011 0.000000 9 H 2.110681 4.305500 2.500047 0.000000 10 H 4.464179 3.639638 3.793080 4.620704 0.000000 11 H 3.459149 5.222633 4.620867 3.792666 2.786255 12 H 1.088972 5.035326 4.305500 2.439012 5.222487 13 C 1.510235 3.576326 4.017729 3.498645 4.454308 14 H 2.129004 4.244413 4.771693 4.122227 5.539968 15 H 2.120061 4.238726 4.757824 4.108148 4.319580 16 C 2.596282 2.220780 3.498645 4.017729 3.935839 17 H 3.337367 2.525812 4.122444 4.772142 4.924362 18 H 3.328087 2.523288 4.107931 4.757369 3.497814 19 O 3.842771 5.312247 5.627299 5.091824 3.295912 20 O 4.617986 4.082272 5.092129 5.627143 2.113959 21 C 4.722135 5.169955 6.026759 6.026531 3.219422 22 H 4.854952 5.294371 6.442056 6.441880 4.056948 23 H 5.722651 6.099007 6.899921 6.899653 3.682915 11 12 13 14 15 11 H 0.000000 12 H 3.639218 0.000000 13 C 3.935968 2.220779 0.000000 14 H 4.924644 2.525954 1.099553 0.000000 15 H 3.498501 2.523139 1.098025 1.745446 0.000000 16 C 4.454032 3.576327 1.560624 2.194449 2.190994 17 H 5.539688 4.244780 2.194435 2.310976 2.892878 18 H 4.318732 4.238357 2.191008 2.893243 2.303452 19 O 2.113955 4.081894 3.499763 4.349235 2.609127 20 O 3.295911 5.312073 3.978745 4.921326 3.477756 21 C 3.219419 5.169677 4.020971 4.837783 3.184831 22 H 4.056945 5.294152 3.861355 4.484028 2.980109 23 H 3.682914 6.098676 5.105857 5.913208 4.233223 16 17 18 19 20 16 C 0.000000 17 H 1.099548 0.000000 18 H 1.098029 1.745444 0.000000 19 O 3.978456 4.920828 3.477008 0.000000 20 O 3.499599 4.348697 2.608520 2.294915 0.000000 21 C 4.020743 4.837179 3.184228 1.426312 1.426313 22 H 3.861148 4.483361 2.979716 2.070079 2.070079 23 H 5.105636 5.912594 4.232647 2.071990 2.071989 21 22 23 21 C 0.000000 22 H 1.091569 0.000000 23 H 1.104375 1.813252 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849021 0.7339588 0.7074982 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.6522259663 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000315 0.000000 -0.000086 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528582754 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 4.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.29D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.45D-10 3.58D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.82D-13 7.88D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000519485 -0.000005557 0.000113352 2 6 -0.000520991 0.000005573 0.000114325 3 6 -0.000371743 -0.000003787 0.000013785 4 6 0.000289700 0.000000712 0.000071016 5 6 0.000289261 -0.000000662 0.000071417 6 6 -0.000370238 0.000003759 0.000012401 7 1 -0.000032009 -0.000000126 0.000002211 8 1 -0.000052337 -0.000001835 0.000021512 9 1 -0.000052120 0.000001769 0.000021209 10 1 0.000018997 -0.000001252 0.000012464 11 1 0.000018934 0.000001281 0.000012539 12 1 -0.000031740 0.000000112 0.000001994 13 6 -0.000171243 -0.000004952 -0.000108493 14 1 0.000001579 0.000001561 -0.000009158 15 1 -0.000020850 0.000001522 -0.000022661 16 6 -0.000168630 0.000005071 -0.000109965 17 1 0.000002544 -0.000001450 -0.000009548 18 1 -0.000020964 -0.000001921 -0.000023363 19 8 0.000567762 0.000001606 -0.000023176 20 8 0.000568670 -0.000001366 -0.000023896 21 6 0.000489241 -0.000000040 -0.000107110 22 1 0.000052743 0.000000018 -0.000012653 23 1 0.000032920 -0.000000035 -0.000018203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568670 RMS 0.000170929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 12 Maximum DWI gradient std dev = 0.006756078 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 11.06695 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400056 -0.733167 -0.646629 2 6 0 -2.400252 0.733065 -0.646577 3 6 0 -1.791326 1.428899 0.324004 4 6 0 1.349620 0.664946 -1.256749 5 6 0 1.349570 -0.665014 -1.256653 6 6 0 -1.791093 -1.428907 0.323996 7 1 0 -1.806237 2.517686 0.310403 8 1 0 -2.913680 1.249936 -1.454555 9 1 0 -2.913239 -1.250118 -1.454711 10 1 0 0.875757 1.393061 -1.894333 11 1 0 0.875661 -1.393182 -1.894142 12 1 0 -1.805767 -2.517697 0.310354 13 6 0 -1.060621 -0.780269 1.475767 14 1 0 -1.493713 -1.155245 2.414306 15 1 0 -0.027274 -1.151612 1.467752 16 6 0 -1.060337 0.780374 1.475511 17 1 0 -1.492615 1.155791 2.414241 18 1 0 -0.026863 1.151363 1.466632 19 8 0 2.035154 -1.147436 -0.143674 20 8 0 2.035233 1.147470 -0.143826 21 6 0 2.733908 0.000024 0.335420 22 1 0 2.743474 0.000098 1.426935 23 1 0 3.759103 -0.000036 -0.075207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466232 0.000000 3 C 2.446877 1.340524 0.000000 4 C 4.048090 3.799801 3.598325 0.000000 5 C 3.799535 4.048207 4.092453 1.329960 0.000000 6 C 1.340523 2.446878 2.857806 4.092316 3.598019 7 H 3.440432 2.110340 1.088974 3.980960 4.748090 8 H 2.202102 1.087930 2.110682 4.307792 4.677766 9 H 1.087930 2.202102 3.405825 4.677459 4.307332 10 H 4.099824 3.567173 3.469241 1.077595 2.206084 11 H 3.566823 4.099872 4.471815 2.206082 1.077594 12 H 2.110341 3.440434 3.946646 4.747789 3.980464 13 C 2.510153 2.930723 2.596326 3.919765 3.645329 14 H 3.220082 3.708980 3.337024 4.987412 4.669103 15 H 3.205588 3.695054 3.328524 3.552271 3.091094 16 C 2.930722 2.510154 1.510264 3.645060 3.919377 17 H 3.709519 3.220420 2.129062 4.668554 4.986864 18 H 3.694505 3.205246 2.120366 3.090002 3.551067 19 O 4.482819 4.843762 4.636612 2.234642 1.393370 20 O 4.843696 4.483081 3.865310 1.393375 2.234641 21 C 5.278217 5.278378 4.745477 2.212098 2.212096 22 H 5.594036 5.594159 4.880813 3.096291 3.096287 23 H 6.228904 6.229090 5.745301 2.764752 2.764754 6 7 8 9 10 6 C 0.000000 7 H 3.946645 0.000000 8 H 3.405825 2.438995 0.000000 9 H 2.110681 4.305511 2.500054 0.000000 10 H 4.471753 3.649484 3.817555 4.640706 0.000000 11 H 3.468859 5.229482 4.640950 3.816979 2.786242 12 H 1.088974 5.035383 4.305511 2.438996 5.229268 13 C 1.510264 3.576384 4.017754 3.498664 4.453145 14 H 2.129019 4.244349 4.771717 4.122298 5.538286 15 H 2.120407 4.238858 4.758009 4.108441 4.312127 16 C 2.596327 2.220833 3.498665 4.017754 3.934424 17 H 3.337495 2.525718 4.122605 4.772353 4.922326 18 H 3.328050 2.523861 4.108133 4.757365 3.488442 19 O 3.864985 5.328751 5.653031 5.120152 3.295927 20 O 4.636523 4.103743 5.120571 5.652806 2.113995 21 C 4.745272 5.191547 6.054878 6.054559 3.219484 22 H 4.880658 5.318342 6.470585 6.470341 4.057035 23 H 5.745060 6.120509 6.927559 6.927184 3.682883 11 12 13 14 15 11 H 0.000000 12 H 3.648889 0.000000 13 C 3.934608 2.220831 0.000000 14 H 4.922730 2.525919 1.099559 0.000000 15 H 3.489410 2.523648 1.098074 1.745399 0.000000 16 C 4.452751 3.576385 1.560642 2.194486 2.190855 17 H 5.537884 4.244870 2.194465 2.311036 2.892607 18 H 4.310923 4.238335 2.190876 2.893125 2.302975 19 O 2.113990 4.103223 3.513008 4.358466 2.617312 20 O 3.295925 5.328509 3.990435 4.929502 3.483805 21 C 3.219480 5.191166 4.038279 4.850690 3.198839 22 H 4.057032 5.318049 3.883619 4.501496 3.000857 23 H 3.682882 6.120054 5.122893 5.926572 4.247765 16 17 18 19 20 16 C 0.000000 17 H 1.099553 0.000000 18 H 1.098080 1.745397 0.000000 19 O 3.990022 4.928787 3.482740 0.000000 20 O 3.512772 4.357693 2.616454 2.294906 0.000000 21 C 4.037951 4.849824 3.197981 1.426342 1.426344 22 H 3.883319 4.500539 3.000293 2.070112 2.070111 23 H 5.122574 5.925693 4.246944 2.072007 2.072006 21 22 23 21 C 0.000000 22 H 1.091557 0.000000 23 H 1.104373 1.813267 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7887781 0.7279233 0.7012859 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.8312844111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000305 0.000000 -0.000104 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528686231 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-02 5.02D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.30D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.56D-10 3.61D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.82D-13 7.96D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481451 -0.000006681 0.000105882 2 6 -0.000483586 0.000006713 0.000107267 3 6 -0.000334483 -0.000005078 0.000003288 4 6 0.000248090 0.000000936 0.000083449 5 6 0.000247478 -0.000000889 0.000084017 6 6 -0.000332382 0.000005061 0.000001264 7 1 -0.000028633 -0.000000143 0.000001311 8 1 -0.000048461 -0.000002184 0.000021821 9 1 -0.000048174 0.000002072 0.000021363 10 1 0.000015596 -0.000001595 0.000014198 11 1 0.000015512 0.000001636 0.000014307 12 1 -0.000028255 0.000000125 0.000000996 13 6 -0.000139523 -0.000005399 -0.000116037 14 1 0.000003896 0.000001807 -0.000010776 15 1 -0.000018939 0.000001441 -0.000022581 16 6 -0.000135854 0.000005637 -0.000118103 17 1 0.000005284 -0.000001677 -0.000011414 18 1 -0.000019194 -0.000002022 -0.000023566 19 8 0.000516035 0.000001975 -0.000012092 20 8 0.000517277 -0.000001654 -0.000013126 21 6 0.000451405 -0.000000054 -0.000100785 22 1 0.000049722 0.000000024 -0.000013293 23 1 0.000028640 -0.000000050 -0.000017391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517277 RMS 0.000155815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.008542309 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 11.33045 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415142 -0.733189 -0.643481 2 6 0 -2.415421 0.733089 -0.643372 3 6 0 -1.801534 1.428922 0.324078 4 6 0 1.356995 0.664959 -1.254001 5 6 0 1.356921 -0.665025 -1.253883 6 6 0 -1.801210 -1.428934 0.324003 7 1 0 -1.816800 2.517710 0.310696 8 1 0 -2.933218 1.249942 -1.448561 9 1 0 -2.932587 -1.250119 -1.448847 10 1 0 0.880417 1.393049 -1.889633 11 1 0 0.880275 -1.393169 -1.889402 12 1 0 -1.816144 -2.517725 0.310513 13 6 0 -1.064704 -0.780281 1.471956 14 1 0 -1.493030 -1.155174 2.412721 15 1 0 -0.031313 -1.151489 1.459000 16 6 0 -1.064281 0.780378 1.471613 17 1 0 -1.491413 1.155878 2.412667 18 1 0 -0.030707 1.151056 1.457411 19 8 0 2.047125 -1.147427 -0.143784 20 8 0 2.047240 1.147471 -0.143966 21 6 0 2.747975 0.000023 0.332351 22 1 0 2.762193 0.000111 1.423805 23 1 0 3.771391 -0.000058 -0.082683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466277 0.000000 3 C 2.446918 1.340523 0.000000 4 C 4.068976 3.822124 3.612517 0.000000 5 C 3.821740 4.069153 4.104925 1.329983 0.000000 6 C 1.340522 2.446919 2.857857 4.104722 3.612073 7 H 3.440466 2.110324 1.088977 3.994238 4.759224 8 H 2.202127 1.087925 2.110685 4.334280 4.702158 9 H 1.087925 2.202127 3.405849 4.701702 4.333615 10 H 4.115153 3.584865 3.477738 1.077622 2.206105 11 H 3.584364 4.115236 4.478369 2.206102 1.077622 12 H 2.110326 3.440468 3.946698 4.758780 3.993516 13 C 2.510174 2.930757 2.596367 3.922268 3.647979 14 H 3.220052 3.708914 3.336939 4.988023 4.669738 15 H 3.205938 3.695344 3.328701 3.547852 3.086029 16 C 2.930756 2.510174 1.510294 3.647584 3.921700 17 H 3.709703 3.220547 2.129069 4.668928 4.987212 18 H 3.694544 3.205440 2.120727 3.084439 3.546093 19 O 4.509226 4.868289 4.654959 2.234638 1.393347 20 O 4.868188 4.509597 3.887331 1.393354 2.234636 21 C 5.305433 5.305664 4.768632 2.212120 2.212116 22 H 5.622828 5.623002 4.906985 3.096328 3.096322 23 H 6.255011 6.255279 5.767576 2.764695 2.764698 6 7 8 9 10 6 C 0.000000 7 H 3.946697 0.000000 8 H 3.405849 2.438977 0.000000 9 H 2.110683 4.305521 2.500062 0.000000 10 H 4.478269 3.658045 3.841722 4.660432 0.000000 11 H 3.477183 5.235420 4.660805 3.840894 2.786217 12 H 1.088977 5.035435 4.305521 2.438979 5.235096 13 C 1.510294 3.576439 4.017782 3.498688 4.450521 14 H 2.129006 4.244221 4.771606 4.122262 5.535064 15 H 2.120785 4.239054 4.758344 4.108855 4.303401 16 C 2.596369 2.220886 3.498690 4.017781 3.931309 17 H 3.337627 2.525617 4.122710 4.772536 4.918497 18 H 3.328009 2.524445 4.108408 4.757403 3.477271 19 O 3.886869 5.345063 5.679228 5.148909 3.295939 20 O 4.654829 4.124934 5.149508 5.678893 2.114034 21 C 4.768340 5.213097 6.083576 6.083116 3.219551 22 H 4.906769 5.342704 6.500020 6.499670 4.057120 23 H 5.767231 6.141806 6.955566 6.955025 3.682872 11 12 13 14 15 11 H 0.000000 12 H 3.657175 0.000000 13 C 3.931578 2.220883 0.000000 14 H 4.919094 2.525911 1.099566 0.000000 15 H 3.478678 2.524132 1.098117 1.745341 0.000000 16 C 4.449946 3.576441 1.560659 2.194509 2.190728 17 H 5.534469 4.244981 2.194478 2.311053 2.892286 18 H 4.301642 4.238291 2.190759 2.893043 2.302545 19 O 2.114027 4.124190 3.525463 4.366746 2.624659 20 O 3.295937 5.344712 4.001454 4.936835 3.489283 21 C 3.219545 5.212553 4.055132 4.862976 3.212438 22 H 4.057115 5.342292 3.905954 4.518801 3.021770 23 H 3.682871 6.141155 5.139403 5.939315 4.261823 16 17 18 19 20 16 C 0.000000 17 H 1.099558 0.000000 18 H 1.098125 1.745336 0.000000 19 O 4.000848 4.935778 3.487726 0.000000 20 O 3.525112 4.365606 2.623412 2.294898 0.000000 21 C 4.054647 4.861700 3.211185 1.426372 1.426374 22 H 3.905509 4.517390 3.020942 2.070145 2.070144 23 H 5.138933 5.938019 4.260622 2.072024 2.072021 21 22 23 21 C 0.000000 22 H 1.091546 0.000000 23 H 1.104370 1.813281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7930868 0.7220929 0.6952188 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.0472763027 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000296 0.000000 -0.000122 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528780684 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-02 5.05D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.67D-10 3.64D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.83D-13 8.03D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443216 -0.000007802 0.000098712 2 6 -0.000446325 0.000007867 0.000100742 3 6 -0.000300631 -0.000006288 -0.000004747 4 6 0.000212489 0.000001192 0.000091703 5 6 0.000211605 -0.000001152 0.000092524 6 6 -0.000297619 0.000006293 -0.000007793 7 1 -0.000025593 -0.000000158 0.000000643 8 1 -0.000044424 -0.000002537 0.000022061 9 1 -0.000044038 0.000002345 0.000021348 10 1 0.000012915 -0.000001946 0.000015457 11 1 0.000012799 0.000002003 0.000015622 12 1 -0.000025048 0.000000133 0.000000173 13 6 -0.000113836 -0.000005756 -0.000119531 14 1 0.000005432 0.000002022 -0.000011980 15 1 -0.000017391 0.000001325 -0.000022004 16 6 -0.000108541 0.000006208 -0.000122513 17 1 0.000007483 -0.000001876 -0.000013038 18 1 -0.000017903 -0.000002199 -0.000023425 19 8 0.000467267 0.000002406 -0.000003668 20 8 0.000469010 -0.000001970 -0.000005210 21 6 0.000414550 -0.000000069 -0.000094716 22 1 0.000046542 0.000000032 -0.000014014 23 1 0.000024474 -0.000000074 -0.000016347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469010 RMS 0.000141792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 10 Maximum DWI gradient std dev = 0.010586539 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 11.59395 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430369 -0.733208 -0.640314 2 6 0 -2.430781 0.733112 -0.640112 3 6 0 -1.811579 1.428943 0.323947 4 6 0 1.363907 0.664970 -1.250791 5 6 0 1.363794 -0.665035 -1.250638 6 6 0 -1.811107 -1.428960 0.323762 7 1 0 -1.827184 2.517731 0.310782 8 1 0 -2.953217 1.249952 -1.442301 9 1 0 -2.952280 -1.250119 -1.442799 10 1 0 0.884376 1.393029 -1.884278 11 1 0 0.884162 -1.393151 -1.883981 12 1 0 -1.826224 -2.517752 0.310379 13 6 0 -1.068366 -0.780296 1.467724 14 1 0 -1.491846 -1.155032 2.410753 15 1 0 -0.034989 -1.151442 1.449752 16 6 0 -1.067719 0.780378 1.467239 17 1 0 -1.489391 1.155994 2.410713 18 1 0 -0.034072 1.150715 1.447406 19 8 0 2.059012 -1.147417 -0.143690 20 8 0 2.059186 1.147474 -0.143922 21 6 0 2.762128 0.000022 0.329209 22 1 0 2.781398 0.000134 1.420575 23 1 0 3.783592 -0.000094 -0.090598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466320 0.000000 3 C 2.446957 1.340523 0.000000 4 C 4.089512 3.844116 3.625902 0.000000 5 C 3.843542 4.089787 4.116680 1.330004 0.000000 6 C 1.340522 2.446958 2.857903 4.116366 3.625233 7 H 3.440497 2.110307 1.088979 4.006781 4.769735 8 H 2.202152 1.087921 2.110690 4.360784 4.726574 9 H 1.087920 2.202152 3.405872 4.725875 4.359787 10 H 4.129875 3.601904 3.485071 1.077649 2.206121 11 H 3.601159 4.130018 4.483991 2.206116 1.077648 12 H 2.110310 3.440500 3.946746 4.769057 4.005690 13 C 2.510198 2.930793 2.596407 3.923654 3.649408 14 H 3.219902 3.708701 3.336752 4.987447 4.669107 15 H 3.206422 3.695795 3.328979 3.542484 3.079820 16 C 2.930792 2.510199 1.510324 3.648809 3.922796 17 H 3.709891 3.220649 2.129061 4.667871 4.986211 18 H 3.694588 3.205673 2.121109 3.077427 3.539833 19 O 4.535719 4.892961 4.673092 2.234634 1.393325 20 O 4.892799 4.536266 3.909085 1.393335 2.234632 21 C 5.332882 5.333227 4.791726 2.212143 2.212137 22 H 5.652218 5.652477 4.933510 3.096366 3.096357 23 H 6.281158 6.281559 5.789639 2.764640 2.764644 6 7 8 9 10 6 C 0.000000 7 H 3.946745 0.000000 8 H 3.405872 2.438958 0.000000 9 H 2.110687 4.305529 2.500071 0.000000 10 H 4.483826 3.665488 3.865610 4.679858 0.000000 11 H 3.484234 5.240552 4.680443 3.864373 2.786180 12 H 1.088979 5.035483 4.305530 2.438961 5.240046 13 C 1.510324 3.576493 4.017813 3.498716 4.446623 14 H 2.128965 4.243998 4.771329 4.122108 5.530492 15 H 2.121194 4.239346 4.758858 4.109401 4.293638 16 C 2.596409 2.220940 3.498718 4.017812 3.926663 17 H 3.337791 2.525499 4.122783 4.772733 4.913034 18 H 3.327935 2.525054 4.108731 4.757439 3.464445 19 O 3.908401 5.361191 5.705805 5.177961 3.295949 20 O 4.672891 4.145870 5.178850 5.705289 2.114075 21 C 4.791294 5.234595 6.112753 6.112064 3.219619 22 H 4.933195 5.367398 6.530231 6.529710 4.057204 23 H 5.789128 6.162901 6.983861 6.983049 3.682870 11 12 13 14 15 11 H 0.000000 12 H 3.664168 0.000000 13 C 3.927070 2.220935 0.000000 14 H 4.913945 2.525943 1.099576 0.000000 15 H 3.466560 2.524579 1.098153 1.745270 0.000000 16 C 4.445756 3.576495 1.560674 2.194520 2.190609 17 H 5.529583 4.245147 2.194472 2.311027 2.891884 18 H 4.290984 4.238194 2.190657 2.893028 2.302159 19 O 2.114065 4.144762 3.537219 4.374223 2.631333 20 O 3.295947 5.360661 4.011892 4.943453 3.494336 21 C 3.219611 5.233786 4.071584 4.874758 3.225733 22 H 4.057196 5.366793 3.928355 4.536020 3.042863 23 H 3.682870 6.161933 5.155441 5.951544 4.275493 16 17 18 19 20 16 C 0.000000 17 H 1.099563 0.000000 18 H 1.098166 1.745263 0.000000 19 O 4.010976 4.941846 3.491990 0.000000 20 O 3.536684 4.372486 2.629461 2.294891 0.000000 21 C 4.070847 4.872817 3.223847 1.426401 1.426404 22 H 3.927679 4.533875 3.041616 2.070179 2.070177 23 H 5.154727 5.949575 4.273683 2.072039 2.072035 21 22 23 21 C 0.000000 22 H 1.091537 0.000000 23 H 1.104366 1.813294 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7977917 0.7164561 0.6892944 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.2977271316 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000287 -0.000001 -0.000137 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528866698 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-02 5.09D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.34D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.79D-10 3.66D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.84D-13 8.09D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404782 -0.000008834 0.000091646 2 6 -0.000409450 0.000008960 0.000094724 3 6 -0.000270014 -0.000007361 -0.000010313 4 6 0.000182470 0.000001461 0.000095946 5 6 0.000181144 -0.000001436 0.000097165 6 6 -0.000265558 0.000007418 -0.000015040 7 1 -0.000022886 -0.000000175 0.000000211 8 1 -0.000040297 -0.000002892 0.000022226 9 1 -0.000039766 0.000002558 0.000021082 10 1 0.000010897 -0.000002280 0.000016214 11 1 0.000010728 0.000002356 0.000016469 12 1 -0.000022075 0.000000136 -0.000000516 13 6 -0.000093742 -0.000005965 -0.000119221 14 1 0.000006172 0.000002205 -0.000012704 15 1 -0.000016084 0.000001128 -0.000020931 16 6 -0.000085849 0.000006815 -0.000123668 17 1 0.000009302 -0.000002051 -0.000014497 18 1 -0.000017074 -0.000002488 -0.000023048 19 8 0.000421132 0.000002867 0.000002510 20 8 0.000423649 -0.000002269 0.000000110 21 6 0.000378437 -0.000000082 -0.000088585 22 1 0.000043171 0.000000043 -0.000014714 23 1 0.000020477 -0.000000116 -0.000015067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423649 RMS 0.000128651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 10 Maximum DWI gradient std dev = 0.012909421 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 11.85746 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445669 -0.733224 -0.637143 2 6 0 -2.446306 0.733137 -0.636780 3 6 0 -1.821496 1.428961 0.323661 4 6 0 1.370429 0.664979 -1.247193 5 6 0 1.370254 -0.665045 -1.246979 6 6 0 -1.820775 -1.428985 0.323289 7 1 0 -1.837452 2.517750 0.310728 8 1 0 -2.973634 1.249965 -1.435764 9 1 0 -2.972179 -1.250115 -1.436624 10 1 0 0.887762 1.393002 -1.878377 11 1 0 0.887426 -1.393131 -1.877967 12 1 0 -1.835978 -2.517779 0.309947 13 6 0 -1.071706 -0.780314 1.463153 14 1 0 -1.490390 -1.154784 2.408440 15 1 0 -0.038416 -1.151515 1.440222 16 6 0 -1.070686 0.780374 1.462429 17 1 0 -1.486527 1.156176 2.408419 18 1 0 -0.036982 1.150294 1.436603 19 8 0 2.070799 -1.147402 -0.143411 20 8 0 2.071070 1.147482 -0.143730 21 6 0 2.776330 0.000020 0.326004 22 1 0 2.800990 0.000173 1.417253 23 1 0 3.795687 -0.000152 -0.098880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466361 0.000000 3 C 2.446994 1.340525 0.000000 4 C 4.109713 3.865840 3.638631 0.000000 5 C 3.864947 4.110156 4.127837 1.330024 0.000000 6 C 1.340523 2.446996 2.857946 4.127333 3.637583 7 H 3.440526 2.110289 1.088983 4.018754 4.779750 8 H 2.202177 1.087916 2.110696 4.387329 4.751027 9 H 1.087915 2.202176 3.405895 4.749917 4.385772 10 H 4.144063 3.618424 3.491468 1.077673 2.206132 11 H 3.617270 4.144312 4.488834 2.206124 1.077672 12 H 2.110293 3.440530 3.946791 4.778670 4.017035 13 C 2.510225 2.930831 2.596444 3.924139 3.649831 14 H 3.219603 3.708286 3.336416 4.985927 4.667463 15 H 3.207067 3.696456 3.329405 3.536480 3.072793 16 C 2.930829 2.510227 1.510355 3.648892 3.922795 17 H 3.710153 3.220773 2.129045 4.665509 4.983972 18 H 3.694568 3.205897 2.121505 3.069055 3.532334 19 O 4.562214 4.917730 4.691030 2.234630 1.393303 20 O 4.917463 4.563055 3.930618 1.393319 2.234627 21 C 5.360463 5.361001 4.814756 2.212165 2.212156 22 H 5.682063 5.682464 4.960318 3.096408 3.096394 23 H 6.307269 6.307893 5.811510 2.764578 2.764586 6 7 8 9 10 6 C 0.000000 7 H 3.946790 0.000000 8 H 3.405895 2.438938 0.000000 9 H 2.110692 4.305537 2.500080 0.000000 10 H 4.488554 3.672061 3.889311 4.698974 0.000000 11 H 3.490153 5.245030 4.699924 3.887388 2.786133 12 H 1.088983 5.035530 4.305539 2.438942 5.244210 13 C 1.510354 3.576545 4.017845 3.498745 4.441693 14 H 2.128895 4.243625 4.770821 4.121808 5.524818 15 H 2.121635 4.239787 4.759612 4.110102 4.283162 16 C 2.596448 2.220995 3.498749 4.017844 3.920691 17 H 3.338046 2.525340 4.122866 4.773024 4.906115 18 H 3.327772 2.525712 4.109057 4.757392 3.450095 19 O 3.929561 5.377175 5.732700 5.207166 3.295957 20 O 4.690709 4.166619 5.208541 5.731877 2.114119 21 C 4.814087 5.256062 6.142334 6.141257 3.219687 22 H 4.959835 5.392378 6.561095 6.560283 4.057289 23 H 5.810717 6.183839 7.012400 7.011132 3.682868 11 12 13 14 15 11 H 0.000000 12 H 3.669977 0.000000 13 C 3.921329 2.220987 0.000000 14 H 4.907555 2.526036 1.099587 0.000000 15 H 3.453396 2.524962 1.098183 1.745189 0.000000 16 C 4.440335 3.576549 1.560689 2.194522 2.190496 17 H 5.523380 4.245427 2.194447 2.310964 2.891344 18 H 4.279009 4.237983 2.190572 2.893138 2.301812 19 O 2.114104 4.164898 3.548400 4.381103 2.637556 20 O 3.295953 5.376337 4.021879 4.949545 3.499175 21 C 3.219676 5.254803 4.087714 4.886206 3.238874 22 H 4.057277 5.391445 3.950828 4.553275 3.064170 23 H 3.682868 6.182332 5.171084 5.963424 4.288917 16 17 18 19 20 16 C 0.000000 17 H 1.099567 0.000000 18 H 1.098204 1.745177 0.000000 19 O 4.020445 4.947007 3.495510 0.000000 20 O 3.547556 4.378361 2.634644 2.294884 0.000000 21 C 4.086557 4.883145 3.235937 1.426429 1.426433 22 H 3.949763 4.549896 3.062227 2.070213 2.070210 23 H 5.169961 5.960321 4.286092 2.072052 2.072047 21 22 23 21 C 0.000000 22 H 1.091528 0.000000 23 H 1.104362 1.813307 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8028488 0.7109955 0.6835058 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 604.5791338995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000279 -0.000001 -0.000150 Rot= 1.000000 0.000000 -0.000086 0.000001 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528944729 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-02 5.13D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.36D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.92D-10 3.69D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.85D-13 8.14D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366052 -0.000009718 0.000084419 2 6 -0.000373326 0.000009957 0.000089255 3 6 -0.000242532 -0.000008268 -0.000013310 4 6 0.000157562 0.000001701 0.000096342 5 6 0.000155506 -0.000001730 0.000098235 6 6 -0.000235703 0.000008436 -0.000020929 7 1 -0.000020522 -0.000000199 0.000000039 8 1 -0.000036139 -0.000003276 0.000022386 9 1 -0.000035393 0.000002681 0.000020484 10 1 0.000009470 -0.000002563 0.000016434 11 1 0.000009218 0.000002673 0.000016847 12 1 -0.000019273 0.000000140 -0.000001126 13 6 -0.000078953 -0.000005937 -0.000115268 14 1 0.000006034 0.000002357 -0.000012841 15 1 -0.000014867 0.000000771 -0.000019295 16 6 -0.000066738 0.000007540 -0.000122144 17 1 0.000010994 -0.000002221 -0.000015971 18 1 -0.000016769 -0.000002969 -0.000022571 19 8 0.000377254 0.000003344 0.000006933 20 8 0.000381028 -0.000002492 0.000003058 21 6 0.000342895 -0.000000099 -0.000082122 22 1 0.000039592 0.000000061 -0.000015289 23 1 0.000016715 -0.000000189 -0.000013567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381028 RMS 0.000116214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.015548344 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 12.12098 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460961 -0.733236 -0.633993 2 6 0 -2.461995 0.733165 -0.633344 3 6 0 -1.831354 1.428977 0.323290 4 6 0 1.376661 0.664983 -1.243298 5 6 0 1.376375 -0.665058 -1.242975 6 6 0 -1.830192 -1.429010 0.322581 7 1 0 -1.847724 2.517766 0.310641 8 1 0 -2.994474 1.249987 -1.428903 9 1 0 -2.992107 -1.250102 -1.430411 10 1 0 0.890737 1.392963 -1.872071 11 1 0 0.890191 -1.393114 -1.871456 12 1 0 -1.845341 -2.517808 0.309185 13 6 0 -1.074868 -0.780338 1.458350 14 1 0 -1.489020 -1.154356 2.405827 15 1 0 -0.041758 -1.151788 1.430737 16 6 0 -1.073195 0.780362 1.457204 17 1 0 -1.482682 1.156504 2.405831 18 1 0 -0.039429 1.149705 1.424876 19 8 0 2.082467 -1.147378 -0.142962 20 8 0 2.082906 1.147498 -0.143435 21 6 0 2.790540 0.000017 0.322754 22 1 0 2.820851 0.000244 1.413854 23 1 0 3.807662 -0.000255 -0.107439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466402 0.000000 3 C 2.447031 1.340526 0.000000 4 C 4.129601 3.887412 3.650924 0.000000 5 C 3.885956 4.130346 4.138562 1.330041 0.000000 6 C 1.340524 2.447033 2.857987 4.137715 3.649200 7 H 3.440554 2.110270 1.088986 4.030408 4.789458 8 H 2.202202 1.087912 2.110703 4.414012 4.775593 9 H 1.087910 2.202200 3.405918 4.773751 4.411467 10 H 4.157816 3.634637 3.497240 1.077697 2.206140 11 H 3.632763 4.158261 4.493096 2.206128 1.077696 12 H 2.110277 3.440560 3.946835 4.787657 4.027572 13 C 2.510253 2.930870 2.596479 3.924009 3.649525 14 H 3.219086 3.707556 3.335829 4.983796 4.665153 15 H 3.207933 3.697435 3.330081 3.530302 3.065411 16 C 2.930867 2.510257 1.510387 3.647988 3.921811 17 H 3.710617 3.221002 2.129035 4.661928 4.980570 18 H 3.694350 3.206026 2.121905 3.059316 3.523534 19 O 4.588612 4.942576 4.708821 2.234627 1.393280 20 O 4.942118 4.589969 3.952025 1.393306 2.234621 21 C 5.388069 5.388948 4.837751 2.212183 2.212170 22 H 5.712198 5.712850 4.987345 3.096452 3.096430 23 H 6.333258 6.334279 5.833244 2.764505 2.764519 6 7 8 9 10 6 C 0.000000 7 H 3.946833 0.000000 8 H 3.405918 2.438917 0.000000 9 H 2.110696 4.305544 2.500090 0.000000 10 H 4.492603 3.678123 3.913017 4.717768 0.000000 11 H 3.495078 5.249068 4.719370 3.909886 2.786077 12 H 1.088986 5.035576 4.305548 2.438923 5.247679 13 C 1.510384 3.576595 4.017877 3.498774 4.436050 14 H 2.128789 4.242988 4.769949 4.121305 5.518377 15 H 2.122111 4.240490 4.760735 4.111008 4.272452 16 C 2.596486 2.221053 3.498783 4.017876 3.913615 17 H 3.338499 2.525096 4.123038 4.773559 4.897905 18 H 3.327410 2.526469 4.109307 4.757105 3.434274 19 O 3.950310 5.393093 5.759891 5.236352 3.295963 20 O 4.708280 4.187324 5.238581 5.758520 2.114167 21 C 4.836660 5.277566 6.172286 6.170526 3.219753 22 H 4.986566 5.417618 6.592506 6.591182 4.057377 23 H 5.831951 6.204725 7.041195 7.039122 3.682857 11 12 13 14 15 11 H 0.000000 12 H 3.674679 0.000000 13 C 3.914659 2.221038 0.000000 14 H 4.900285 2.526237 1.099602 0.000000 15 H 3.439658 2.525233 1.098204 1.745099 0.000000 16 C 4.433831 3.576603 1.560702 2.194522 2.190381 17 H 5.516000 4.245941 2.194400 2.310868 2.890550 18 H 4.265668 4.237539 2.190507 2.893488 2.301502 19 O 2.114143 4.184518 3.559169 4.387698 2.643650 20 O 3.295957 5.391703 4.031601 4.955393 3.504131 21 C 3.219736 5.275511 4.103646 4.897591 3.252106 22 H 4.057358 5.416108 3.973400 4.570787 3.085773 23 H 3.682860 6.202265 5.186456 5.975223 4.302331 16 17 18 19 20 16 C 0.000000 17 H 1.099570 0.000000 18 H 1.098240 1.745079 0.000000 19 O 4.029258 4.951213 3.498164 0.000000 20 O 3.557782 4.383179 2.638922 2.294876 0.000000 21 C 4.101751 4.892555 3.247334 1.426455 1.426461 22 H 3.971656 4.565233 3.082625 2.070247 2.070242 23 H 5.184615 5.970122 4.297732 2.072065 2.072055 21 22 23 21 C 0.000000 22 H 1.091521 0.000000 23 H 1.104357 1.813320 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8082075 0.7056895 0.6778419 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.8871307208 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000272 -0.000002 -0.000161 Rot= 1.000000 0.000001 -0.000088 0.000001 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529015127 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-02 5.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.38D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.04D-10 3.71D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.86D-13 8.17D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326744 -0.000010318 0.000076514 2 6 -0.000338578 0.000010781 0.000084463 3 6 -0.000218195 -0.000008903 -0.000013320 4 6 0.000137286 0.000001864 0.000093042 5 6 0.000133944 -0.000001995 0.000096096 6 6 -0.000207286 0.000009299 -0.000026147 7 1 -0.000018547 -0.000000241 0.000000196 8 1 -0.000032002 -0.000003755 0.000022708 9 1 -0.000030929 0.000002656 0.000019411 10 1 0.000008554 -0.000002768 0.000016085 11 1 0.000008152 0.000002917 0.000016778 12 1 -0.000016537 0.000000140 -0.000001755 13 6 -0.000069469 -0.000005476 -0.000107539 14 1 0.000004777 0.000002490 -0.000012188 15 1 -0.000013552 0.000000118 -0.000016925 16 6 -0.000049719 0.000008578 -0.000118650 17 1 0.000012992 -0.000002452 -0.000017867 18 1 -0.000017270 -0.000003835 -0.000022207 19 8 0.000335182 0.000003834 0.000010258 20 8 0.000341068 -0.000002598 0.000003690 21 6 0.000307806 -0.000000098 -0.000075093 22 1 0.000035811 0.000000086 -0.000015655 23 1 0.000013256 -0.000000324 -0.000011894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341068 RMS 0.000104337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.018798933 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 12.38450 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476121 -0.733238 -0.630925 2 6 0 -2.477897 0.733203 -0.629737 3 6 0 -1.841276 1.428990 0.322949 4 6 0 1.382722 0.664978 -1.239224 5 6 0 1.382234 -0.665079 -1.238695 6 6 0 -1.839286 -1.429037 0.321604 7 1 0 -1.858229 2.517779 0.310716 8 1 0 -3.015852 1.250025 -1.421598 9 1 0 -3.011783 -1.250071 -1.424326 10 1 0 0.893510 1.392903 -1.865545 11 1 0 0.892577 -1.393112 -1.864539 12 1 0 -1.854144 -2.517840 0.307982 13 6 0 -1.078070 -0.780375 1.453476 14 1 0 -1.488382 -1.153584 2.402964 15 1 0 -0.045284 -1.152441 1.421886 16 6 0 -1.075188 0.780335 1.451543 17 1 0 -1.477442 1.157139 2.402997 18 1 0 -0.041310 1.148762 1.411851 19 8 0 2.093981 -1.147339 -0.142338 20 8 0 2.094726 1.147528 -0.143107 21 6 0 2.804714 0.000014 0.319488 22 1 0 2.840841 0.000381 1.410403 23 1 0 3.819508 -0.000442 -0.116155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466443 0.000000 3 C 2.447066 1.340528 0.000000 4 C 4.149182 3.909030 3.663095 0.000000 5 C 3.906525 4.150498 4.149081 1.330057 0.000000 6 C 1.340525 2.447071 2.858028 4.147580 3.660103 7 H 3.440580 2.110249 1.088990 4.042147 4.799152 8 H 2.202227 1.087909 2.110712 4.441058 4.800441 9 H 1.087904 2.202223 3.405940 4.797223 4.436672 10 H 4.171232 3.650864 3.502836 1.077721 2.206146 11 H 3.647652 4.172056 4.497034 2.206126 1.077718 12 H 2.110263 3.440591 3.946880 4.795986 4.037211 13 C 2.510278 2.930906 2.596510 3.923669 3.648859 14 H 3.218199 3.706263 3.334769 4.981560 4.662698 15 H 3.209164 3.698975 3.331221 3.524730 3.058434 16 C 2.930903 2.510287 1.510420 3.646212 3.919888 17 H 3.711545 3.221507 2.129055 4.657095 4.975956 18 H 3.693665 3.205889 2.122289 3.047969 3.513102 19 O 4.614762 4.967501 4.726543 2.234623 1.393254 20 O 4.966678 4.617072 3.973480 1.393297 2.234614 21 C 5.415549 5.417064 4.860783 2.212198 2.212178 22 H 5.742413 5.743533 5.014548 3.096502 3.096464 23 H 6.359003 6.360764 5.854960 2.764416 2.764442 6 7 8 9 10 6 C 0.000000 7 H 3.946876 0.000000 8 H 3.405941 2.438894 0.000000 9 H 2.110699 4.305549 2.500101 0.000000 10 H 4.496125 3.684226 3.937082 4.736169 0.000000 11 H 3.499084 5.252974 4.739007 3.931702 2.786015 12 H 1.088990 5.035622 4.305557 2.438905 5.250498 13 C 1.510413 3.576642 4.017907 3.498801 4.430143 14 H 2.128631 4.241839 4.768415 4.120463 5.511640 15 H 2.122633 4.241696 4.762512 4.112246 4.262313 16 C 2.596523 2.221115 3.498818 4.017907 3.905648 17 H 3.339376 2.524675 4.123453 4.774648 4.888502 18 H 3.326621 2.527429 4.109329 4.756260 3.416843 19 O 3.970540 5.409095 5.787422 5.265252 3.295968 20 O 4.725579 4.208253 5.269066 5.785019 2.114219 21 C 4.858902 5.299270 6.202653 6.199616 3.219816 22 H 5.013213 5.443148 6.624401 6.622124 4.057469 23 H 5.852732 6.225781 7.070360 7.066783 3.682831 11 12 13 14 15 11 H 0.000000 12 H 3.678225 0.000000 13 C 3.907444 2.221088 0.000000 14 H 4.892640 2.526643 1.099622 0.000000 15 H 3.426090 2.525286 1.098216 1.745006 0.000000 16 C 4.426327 3.576655 1.560714 2.194533 2.190252 17 H 5.507507 4.246936 2.194321 2.310749 2.889258 18 H 4.250647 4.236610 2.190473 2.894326 2.301229 19 O 2.114179 4.203421 3.569761 4.394533 2.650146 20 O 3.295958 5.406661 4.041352 4.961478 3.509802 21 C 3.219789 5.295723 4.119582 4.909413 3.265873 22 H 4.057438 5.440556 3.996160 4.589006 3.107869 23 H 3.682838 6.221536 5.201760 5.987436 4.316166 16 17 18 19 20 16 C 0.000000 17 H 1.099570 0.000000 18 H 1.098279 1.744968 0.000000 19 O 4.037328 4.954231 3.499579 0.000000 20 O 3.567366 4.386698 2.642073 2.294868 0.000000 21 C 4.116321 4.900695 3.257719 1.426479 1.426488 22 H 3.993157 4.579398 3.102511 2.070282 2.070273 23 H 5.198590 5.978612 4.308293 2.072077 2.072061 21 22 23 21 C 0.000000 22 H 1.091514 0.000000 23 H 1.104351 1.813332 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8138074 0.7005147 0.6722912 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.2168634130 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000266 -0.000003 -0.000169 Rot= 1.000000 0.000002 -0.000088 0.000002 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529078184 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.39D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.17D-10 3.73D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.87D-13 8.19D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285776 -0.000010625 0.000067457 2 6 -0.000306150 0.000011427 0.000081067 3 6 -0.000197390 -0.000009284 -0.000009263 4 6 0.000121187 0.000001720 0.000085973 5 6 0.000115684 -0.000002429 0.000091546 6 6 -0.000179110 0.000010217 -0.000032046 7 1 -0.000017080 -0.000000313 0.000000833 8 1 -0.000027972 -0.000004461 0.000023474 9 1 -0.000026401 0.000002360 0.000017450 10 1 0.000008034 -0.000002783 0.000015065 11 1 0.000007426 0.000003167 0.000016363 12 1 -0.000013686 0.000000231 -0.000002613 13 6 -0.000066285 -0.000004332 -0.000095507 14 1 0.000001908 0.000002717 -0.000010404 15 1 -0.000011854 -0.000001045 -0.000013393 16 6 -0.000032635 0.000010401 -0.000114306 17 1 0.000016235 -0.000002953 -0.000021194 18 1 -0.000019307 -0.000005536 -0.000022349 19 8 0.000294069 0.000004482 0.000013229 20 8 0.000303972 -0.000002314 0.000001864 21 6 0.000273105 -0.000000280 -0.000067562 22 1 0.000031845 0.000000165 -0.000015618 23 1 0.000010183 -0.000000532 -0.000010065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306150 RMS 0.000092937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 7 Maximum DWI gradient std dev = 0.023567547 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 12.64801 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490886 -0.733216 -0.628089 2 6 0 -2.494137 0.733262 -0.625812 3 6 0 -1.851490 1.429000 0.322858 4 6 0 1.388768 0.664947 -1.235146 5 6 0 1.387883 -0.665123 -1.234195 6 6 0 -1.847850 -1.429066 0.320226 7 1 0 -1.869428 2.517785 0.311347 8 1 0 -3.038086 1.250099 -1.413556 9 1 0 -3.030632 -1.249998 -1.418741 10 1 0 0.896363 1.392797 -1.859088 11 1 0 0.894672 -1.393153 -1.857283 12 1 0 -1.861950 -2.517877 0.306036 13 6 0 -1.081708 -0.780436 1.448827 14 1 0 -1.489805 -1.152099 2.399914 15 1 0 -0.049495 -1.153876 1.414900 16 6 0 -1.076440 0.780275 1.445326 17 1 0 -1.469741 1.158438 2.399970 18 1 0 -0.042304 1.147046 1.396581 19 8 0 2.105238 -1.147267 -0.141492 20 8 0 2.106581 1.147591 -0.142865 21 6 0 2.818772 0.000010 0.316249 22 1 0 2.860751 0.000663 1.406950 23 1 0 3.831193 -0.000812 -0.124865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466484 0.000000 3 C 2.447101 1.340530 0.000000 4 C 4.168344 3.931019 3.675653 0.000000 5 C 3.926429 4.170815 4.159723 1.330071 0.000000 6 C 1.340524 2.447109 2.858070 4.156894 3.670123 7 H 3.440604 2.110225 1.088993 4.054688 4.809332 8 H 2.202255 1.087907 2.110723 4.468922 4.825914 9 H 1.087897 2.202245 3.405961 4.819940 4.460876 10 H 4.184345 3.667621 3.508973 1.077744 2.206155 11 H 3.661753 4.185952 4.500995 2.206118 1.077740 12 H 2.110252 3.440626 3.946926 4.803413 4.045543 13 C 2.510297 2.930933 2.596532 3.923786 3.648395 14 H 3.216586 3.703821 3.332724 4.980111 4.661006 15 H 3.211097 3.701631 3.333315 3.521287 3.053299 16 C 2.930931 2.510316 1.510457 3.643554 3.916873 17 H 3.713520 3.222657 2.129162 4.650664 4.969763 18 H 3.691913 3.205117 2.122624 3.034201 3.500053 19 O 4.640320 4.992516 4.744309 2.234621 1.393220 20 O 4.990950 4.644515 3.995299 1.393298 2.234605 21 C 5.442597 5.445379 4.883994 2.212212 2.212176 22 H 5.772346 5.774397 5.041886 3.096559 3.096491 23 H 6.384224 6.387457 5.876878 2.764308 2.764360 6 7 8 9 10 6 C 0.000000 7 H 3.946920 0.000000 8 H 3.405964 2.438869 0.000000 9 H 2.110698 4.305553 2.500114 0.000000 10 H 4.499225 3.691339 3.962164 4.753900 0.000000 11 H 3.502037 5.257246 4.759228 3.952319 2.785951 12 H 1.088994 5.035670 4.305570 2.438891 5.252563 13 C 1.510441 3.576677 4.017925 3.498819 4.424704 14 H 2.128381 4.239607 4.765531 4.118963 5.505396 15 H 2.123233 4.243946 4.765599 4.114114 4.254314 16 C 2.596557 2.221188 3.498856 4.017929 3.896958 17 H 3.341179 2.523869 4.124450 4.776975 4.877801 18 H 3.324889 2.528841 4.108795 4.754152 3.397185 19 O 3.989925 5.425462 5.815436 5.293306 3.295974 20 O 4.742483 4.229940 5.300261 5.810960 2.114279 21 C 4.880536 5.321507 6.233597 6.228021 3.219876 22 H 5.039446 5.469081 6.656773 6.652600 4.057568 23 H 5.872779 6.247454 7.100175 7.093604 3.682784 11 12 13 14 15 11 H 0.000000 12 H 3.680206 0.000000 13 C 3.900238 2.221136 0.000000 14 H 4.885444 2.527481 1.099656 0.000000 15 H 3.414071 2.524890 1.098214 1.744921 0.000000 16 C 4.417725 3.576703 1.560723 2.194579 2.190087 17 H 5.497751 4.248962 2.194191 2.310625 2.886912 18 H 4.232985 4.234626 2.190497 2.896205 2.301006 19 O 2.114206 4.221070 3.580546 4.402625 2.658058 20 O 3.295956 5.420923 4.051661 4.968732 3.517392 21 C 3.219830 5.314980 4.135889 4.922688 3.281073 22 H 4.057512 5.464335 4.019311 4.608924 3.130904 23 H 3.682803 6.239644 5.217366 6.001082 4.331301 16 17 18 19 20 16 C 0.000000 17 H 1.099563 0.000000 18 H 1.098333 1.744848 0.000000 19 O 4.044315 4.955379 3.498783 0.000000 20 O 3.576157 4.388190 2.643408 2.294859 0.000000 21 C 4.129928 4.906648 3.266277 1.426500 1.426515 22 H 4.013819 4.591263 3.121223 2.070317 2.070300 23 H 5.211569 5.984860 4.316984 2.072090 2.072061 21 22 23 21 C 0.000000 22 H 1.091508 0.000000 23 H 1.104345 1.813343 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8195667 0.6954564 0.6668525 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.5643138679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000261 -0.000006 -0.000174 Rot= 1.000000 0.000004 -0.000085 0.000005 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529134247 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-02 5.23D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.41D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.29D-10 3.75D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.88D-13 8.18D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241401 -0.000009974 0.000055250 2 6 -0.000278582 0.000011565 0.000080182 3 6 -0.000181147 -0.000008938 0.000001979 4 6 0.000109260 0.000001140 0.000074929 5 6 0.000099420 -0.000002905 0.000085312 6 6 -0.000148642 0.000011031 -0.000040968 7 1 -0.000016426 -0.000000614 0.000002358 8 1 -0.000024067 -0.000005847 0.000025610 9 1 -0.000021704 0.000001587 0.000013952 10 1 0.000007873 -0.000002617 0.000013251 11 1 0.000006823 0.000003346 0.000015732 12 1 -0.000010339 0.000000523 -0.000004107 13 6 -0.000071522 -0.000001733 -0.000076525 14 1 -0.000003592 0.000003554 -0.000007361 15 1 -0.000010082 -0.000002880 -0.000007741 16 6 -0.000010585 0.000014331 -0.000110432 17 1 0.000022934 -0.000004588 -0.000029023 18 1 -0.000025717 -0.000009553 -0.000023835 19 8 0.000252912 0.000005359 0.000017705 20 8 0.000270400 -0.000001624 -0.000003598 21 6 0.000238840 -0.000000466 -0.000059349 22 1 0.000027747 0.000000291 -0.000015121 23 1 0.000007595 -0.000000987 -0.000008198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278582 RMS 0.000082143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 7 Maximum DWI gradient std dev = 0.034744301 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26342 NET REACTION COORDINATE UP TO THIS POINT = 12.91143 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504535 -0.733136 -0.625868 2 6 0 -2.510907 0.733371 -0.621263 3 6 0 -1.862400 1.429004 0.323493 4 6 0 1.394965 0.664851 -1.231394 5 6 0 1.393253 -0.665230 -1.229531 6 6 0 -1.855263 -1.429096 0.318103 7 1 0 -1.882264 2.517774 0.313427 8 1 0 -3.061826 1.250253 -1.404120 9 1 0 -3.047224 -1.249819 -1.414555 10 1 0 0.899708 1.392578 -1.853258 11 1 0 0.896433 -1.393309 -1.849722 12 1 0 -1.867599 -2.517915 0.302592 13 6 0 -1.086572 -0.780542 1.445051 14 1 0 -1.496267 -1.149018 2.396775 15 1 0 -0.055435 -1.157015 1.412623 16 6 0 -1.076300 0.780136 1.438231 17 1 0 -1.456982 1.161217 2.396808 18 1 0 -0.041558 1.143573 1.376832 19 8 0 2.115894 -1.147123 -0.140275 20 8 0 2.118479 1.147723 -0.142956 21 6 0 2.832451 0.000009 0.313134 22 1 0 2.880100 0.001278 1.403595 23 1 0 3.842543 -0.001583 -0.133266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466528 0.000000 3 C 2.447136 1.340533 0.000000 4 C 4.186541 3.953832 3.689448 0.000000 5 C 3.944840 4.191484 4.170968 1.330083 0.000000 6 C 1.340521 2.447150 2.858114 4.165278 3.678521 7 H 3.440627 2.110197 1.088998 4.069401 4.820917 8 H 2.202290 1.087909 2.110740 4.498390 4.852555 9 H 1.087889 2.202270 3.405982 4.840718 4.482613 10 H 4.196905 3.685738 3.516932 1.077766 2.206172 11 H 3.674265 4.200219 4.505493 2.206101 1.077759 12 H 2.110252 3.440670 3.946978 4.809099 4.051296 13 C 2.510293 2.930924 2.596516 3.925627 3.649139 14 H 3.213399 3.698843 3.328476 4.981260 4.661917 15 H 3.214531 3.706696 3.337488 3.523305 3.053117 16 C 2.930931 2.510339 1.510505 3.639689 3.912126 17 H 3.717864 3.225300 2.129486 4.641534 4.960855 18 H 3.687696 3.202863 2.122843 3.015893 3.481892 19 O 4.664284 5.017459 4.762177 2.234621 1.393166 20 O 5.014288 4.672438 4.017970 1.393318 2.234591 21 C 5.468331 5.473791 4.907520 2.212227 2.212160 22 H 5.801067 5.805081 5.069155 3.096631 3.096498 23 H 6.408059 6.414408 5.899287 2.764175 2.764281 6 7 8 9 10 6 C 0.000000 7 H 3.946965 0.000000 8 H 3.405989 2.438841 0.000000 9 H 2.110691 4.305557 2.500137 0.000000 10 H 4.501835 3.701346 3.989453 4.770010 0.000000 11 H 3.503224 5.262788 4.780669 3.970188 2.785891 12 H 1.088999 5.035722 4.305593 2.438888 5.253345 13 C 1.510469 3.576673 4.017902 3.498817 4.421154 14 H 2.127956 4.234938 4.759652 4.116050 5.501199 15 H 2.124002 4.248484 4.771517 4.117324 4.251906 16 C 2.596571 2.221294 3.498898 4.017917 3.887621 17 H 3.345051 2.522219 4.126804 4.782098 4.865242 18 H 3.321003 2.531296 4.106957 4.749126 3.373643 19 O 4.007456 5.442663 5.844100 5.319034 3.295983 20 O 4.758487 4.253383 5.332599 5.835209 2.114353 21 C 4.900717 5.344874 6.265347 6.254403 3.219937 22 H 5.064378 5.495574 6.689521 6.681346 4.057679 23 H 5.891224 6.270576 7.131093 7.118195 3.682708 11 12 13 14 15 11 H 0.000000 12 H 3.679275 0.000000 13 C 3.894010 2.221188 0.000000 14 H 4.880310 2.529302 1.099729 0.000000 15 H 3.406578 2.523520 1.098193 1.744883 0.000000 16 C 4.407513 3.576726 1.560727 2.194725 2.189835 17 H 5.486090 4.253277 2.193964 2.310570 2.882214 18 H 4.210254 4.230238 2.190646 2.900421 2.300908 19 O 2.114214 4.235967 3.592134 4.414106 2.669505 20 O 3.295950 5.433620 4.063536 4.979121 3.529525 21 C 3.219851 5.332028 4.153220 4.939598 3.299616 22 H 4.057570 5.486272 4.043198 4.632729 3.155802 23 H 3.682755 6.255208 5.233932 6.018356 4.349601 16 17 18 19 20 16 C 0.000000 17 H 1.099551 0.000000 18 H 1.098430 1.744732 0.000000 19 O 4.049211 4.952845 3.493351 0.000000 20 O 3.583557 4.385716 2.641123 2.294849 0.000000 21 C 4.141591 4.908089 3.270950 1.426516 1.426542 22 H 4.032483 4.598066 3.137138 2.070355 2.070320 23 H 5.222615 5.986514 4.321807 2.072107 2.072052 21 22 23 21 C 0.000000 22 H 1.091503 0.000000 23 H 1.104338 1.813353 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8253219 0.6905588 0.6615900 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9328474778 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000255 -0.000013 -0.000173 Rot= 1.000000 0.000009 -0.000080 0.000009 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529184227 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-02 5.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.42D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.40D-10 3.76D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.94D-13 8.13D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189605 -0.000006257 0.000035806 2 6 -0.000262011 0.000009586 0.000084642 3 6 -0.000171703 -0.000006680 0.000029105 4 6 0.000102413 -0.000000766 0.000058446 5 6 0.000083589 -0.000003530 0.000079089 6 6 -0.000109834 0.000011366 -0.000056676 7 1 -0.000017344 -0.000001964 0.000005737 8 1 -0.000020291 -0.000009142 0.000031221 9 1 -0.000016491 0.000000208 0.000007504 10 1 0.000008034 -0.000002134 0.000010205 11 1 0.000006056 0.000003536 0.000015204 12 1 -0.000005661 0.000001909 -0.000007147 13 6 -0.000089712 0.000002698 -0.000042055 14 1 -0.000012389 0.000008083 -0.000006740 15 1 -0.000013309 -0.000003944 0.000002571 16 6 0.000028099 0.000024091 -0.000107626 17 1 0.000039355 -0.000011046 -0.000051870 18 1 -0.000046722 -0.000020811 -0.000028205 19 8 0.000209727 0.000007053 0.000027099 20 8 0.000242881 -0.000000098 -0.000015438 21 6 0.000205541 -0.000000779 -0.000050538 22 1 0.000023644 0.000000569 -0.000013881 23 1 0.000005732 -0.000001946 -0.000006452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262011 RMS 0.000073172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 47 Maximum DWI gradient std dev = 0.071972796 at pt 111 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26288 NET REACTION COORDINATE UP TO THIS POINT = 13.17431 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515106 -0.732919 -0.625124 2 6 0 -2.527928 0.733576 -0.615644 3 6 0 -1.874329 1.428996 0.325767 4 6 0 1.401286 0.664604 -1.228694 5 6 0 1.397882 -0.665481 -1.224907 6 6 0 -1.859955 -1.429113 0.314599 7 1 0 -1.898043 2.517719 0.318648 8 1 0 -3.087470 1.250551 -1.392316 9 1 0 -3.058100 -1.249392 -1.413732 10 1 0 0.904045 1.392101 -1.849280 11 1 0 0.897521 -1.393727 -1.842072 12 1 0 -1.868505 -2.517933 0.296241 13 6 0 -1.093975 -0.780703 1.443529 14 1 0 -1.513331 -1.142624 2.393787 15 1 0 -0.064920 -1.163494 1.420740 16 6 0 -1.073426 0.779811 1.429831 17 1 0 -1.434416 1.166899 2.393609 18 1 0 -0.037441 1.136458 1.348872 19 8 0 2.124834 -1.146834 -0.138402 20 8 0 2.129949 1.147993 -0.143853 21 6 0 2.844733 0.000023 0.310406 22 1 0 2.897322 0.002589 1.400632 23 1 0 3.852771 -0.003167 -0.140588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466582 0.000000 3 C 2.447175 1.340543 0.000000 4 C 4.201845 3.977350 3.705442 0.000000 5 C 3.959263 4.211953 4.183155 1.330095 0.000000 6 C 1.340518 2.447195 2.858167 4.171463 3.683302 7 H 3.440657 2.110172 1.089005 4.088261 4.835126 8 H 2.202348 1.087920 2.110773 4.529794 4.880327 9 H 1.087882 2.202314 3.406013 4.856309 4.498042 10 H 4.207715 3.705935 3.528675 1.077788 2.206209 11 H 3.682887 4.214646 4.511146 2.206068 1.077774 12 H 2.110280 3.440739 3.947043 4.810977 4.051513 13 C 2.510224 2.930778 2.596365 3.931414 3.652831 14 H 3.207060 3.688660 3.319677 4.988330 4.668808 15 H 3.220927 3.716470 3.345734 3.537118 3.063863 16 C 2.930808 2.510315 1.510577 3.633900 3.904339 17 H 3.726923 3.230967 2.130303 4.627590 4.947038 18 H 3.678322 3.197524 2.122847 2.989386 3.454197 19 O 4.683724 5.041021 4.779503 2.234628 1.393073 20 O 5.034480 4.700016 4.041503 1.393376 2.234567 21 C 5.490018 5.501014 4.930694 2.212247 2.212116 22 H 5.825722 5.833785 5.094960 3.096731 3.096464 23 H 6.427844 6.440636 5.921845 2.763996 2.764216 6 7 8 9 10 6 C 0.000000 7 H 3.947018 0.000000 8 H 3.406017 2.438821 0.000000 9 H 2.110682 4.305577 2.500207 0.000000 10 H 4.503478 3.717341 4.020080 4.781817 0.000000 11 H 3.500879 5.270986 4.803607 3.981362 2.785845 12 H 1.089008 5.035789 4.305644 2.438922 5.251539 13 C 1.510511 3.576517 4.017715 3.498771 4.422188 14 H 2.127262 4.225200 4.747607 4.110342 5.502013 15 H 2.125148 4.257497 4.782960 4.123195 4.261806 16 C 2.596481 2.221496 3.498926 4.017766 3.877868 17 H 3.353005 2.518954 4.131927 4.792771 4.849868 18 H 3.312617 2.535958 4.102414 4.737999 3.343639 19 O 4.020378 5.460895 5.872637 5.338520 3.296000 20 O 4.771896 4.279577 5.365691 5.854562 2.114453 21 C 4.916964 5.369617 6.297151 6.275119 3.219999 22 H 5.085363 5.521964 6.721287 6.704860 4.057810 23 H 5.905570 6.295842 7.162791 7.136814 3.682579 11 12 13 14 15 11 H 0.000000 12 H 3.672481 0.000000 13 C 3.890633 2.221291 0.000000 14 H 4.880344 2.533243 1.099926 0.000000 15 H 3.409581 2.520302 1.098181 1.745036 0.000000 16 C 4.394797 3.576631 1.560709 2.195104 2.189430 17 H 5.471355 4.262086 2.193560 2.310871 2.872756 18 H 4.178290 4.220829 2.191056 2.909349 2.301239 19 O 2.114177 4.244477 3.605175 4.432634 2.688163 20 O 3.295932 5.442456 4.078398 4.996001 3.550827 21 C 3.219834 5.343680 4.172160 4.963753 3.324559 22 H 4.057589 5.503255 4.067657 4.663874 3.183556 23 H 3.682691 6.264812 5.252074 6.042886 4.374061 16 17 18 19 20 16 C 0.000000 17 H 1.099555 0.000000 18 H 1.098643 1.744689 0.000000 19 O 4.049713 4.942944 3.478626 0.000000 20 O 3.587987 4.375359 2.631718 2.294839 0.000000 21 C 4.148874 4.900250 3.267541 1.426521 1.426570 22 H 4.046203 4.594080 3.146613 2.070394 2.070325 23 H 5.229406 5.978759 4.318679 2.072136 2.072027 21 22 23 21 C 0.000000 22 H 1.091497 0.000000 23 H 1.104331 1.813360 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8305915 0.6861243 0.6568494 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.3596963618 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000234 -0.000027 -0.000157 Rot= 1.000000 0.000021 -0.000068 0.000020 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529231744 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-02 5.14D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.41D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.47D-10 3.75D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.02D-13 8.00D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.22D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125969 0.000008522 -0.000000172 2 6 -0.000269858 -0.000001284 0.000098742 3 6 -0.000171622 0.000000851 0.000091089 4 6 0.000104128 -0.000006334 0.000032993 5 6 0.000066841 -0.000003749 0.000074911 6 6 -0.000047406 0.000008234 -0.000077413 7 1 -0.000021407 -0.000007685 0.000012622 8 1 -0.000017177 -0.000016806 0.000043573 9 1 -0.000008647 0.000000186 -0.000002188 10 1 0.000008650 -0.000001455 0.000005220 11 1 0.000004496 0.000003577 0.000015046 12 1 0.000002020 0.000007821 -0.000013007 13 6 -0.000123193 0.000002682 0.000034239 14 1 -0.000017204 0.000030111 -0.000034767 15 1 -0.000051759 0.000006587 0.000022927 16 6 0.000109791 0.000046783 -0.000098828 17 1 0.000079600 -0.000034799 -0.000118987 18 1 -0.000112337 -0.000053536 -0.000036630 19 8 0.000162181 0.000011022 0.000047320 20 8 0.000228165 0.000002793 -0.000038853 21 6 0.000175593 -0.000001021 -0.000041371 22 1 0.000019889 0.000001308 -0.000011247 23 1 0.000005224 -0.000003810 -0.000005219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269858 RMS 0.000073268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 9 Maximum DWI gradient std dev = 0.188528504 at pt 119 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 13.43531 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520122 -0.732497 -0.626545 2 6 0 -2.543375 0.733863 -0.609088 3 6 0 -1.886361 1.428952 0.330234 4 6 0 1.407164 0.664149 -1.227913 5 6 0 1.401023 -0.665923 -1.220945 6 6 0 -1.860303 -1.429082 0.309633 7 1 0 -1.916198 2.517554 0.327910 8 1 0 -3.112874 1.250924 -1.378448 9 1 0 -3.059604 -1.248561 -1.417844 10 1 0 0.909383 1.391278 -1.848531 11 1 0 0.897585 -1.394490 -1.835230 12 1 0 -1.862618 -2.517857 0.286584 13 6 0 -1.104324 -0.780793 1.445477 14 1 0 -1.543677 -1.131858 2.391232 15 1 0 -0.078765 -1.173656 1.442939 16 6 0 -1.067192 0.779143 1.420557 17 1 0 -1.400644 1.175713 2.390388 18 1 0 -0.029543 1.124633 1.312572 19 8 0 2.130405 -1.146360 -0.135837 20 8 0 2.139598 1.148417 -0.145875 21 6 0 2.853756 0.000060 0.308476 22 1 0 2.909718 0.004766 1.398521 23 1 0 3.860371 -0.005736 -0.145647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466648 0.000000 3 C 2.447231 1.340575 0.000000 4 C 4.211394 3.999321 3.722910 0.000000 5 C 3.966500 4.229899 4.195420 1.330104 0.000000 6 C 1.340529 2.447236 2.858226 4.173968 3.682571 7 H 3.440718 2.110183 1.089014 4.111014 4.851539 8 H 2.202424 1.087932 2.110834 4.560451 4.906564 9 H 1.087896 2.202403 3.406075 4.862772 4.502825 10 H 4.214875 3.726923 3.544661 1.077808 2.206275 11 H 3.685088 4.227709 4.517900 2.206014 1.077778 12 H 2.110361 3.440834 3.947121 4.807321 4.043965 13 C 2.509998 2.930237 2.595828 3.942391 3.660569 14 H 3.196860 3.671816 3.304980 5.003131 4.683608 15 H 3.230728 3.731453 3.358434 3.566365 3.089311 16 C 2.930304 2.510104 1.510660 3.626301 3.893306 17 H 3.741174 3.240050 2.131733 4.608426 4.927747 18 H 3.662252 3.188234 2.122586 2.954697 3.416331 19 O 4.694622 5.059983 4.794149 2.234647 1.392938 20 O 5.047957 4.724051 4.063708 1.393478 2.234525 21 C 5.503586 5.523533 4.950850 2.212269 2.212034 22 H 5.841885 5.856476 5.115850 3.096871 3.096384 23 H 6.439731 6.462952 5.942199 2.763742 2.764147 6 7 8 9 10 6 C 0.000000 7 H 3.947074 0.000000 8 H 3.406021 2.438861 0.000000 9 H 2.110707 4.305654 2.500363 0.000000 10 H 4.503694 3.740227 4.052064 4.786136 0.000000 11 H 3.493935 5.282106 4.826038 3.981816 2.785825 12 H 1.089021 5.035866 4.305715 2.439050 5.246336 13 C 1.510604 3.575919 4.017051 3.498648 4.429830 14 H 2.126417 4.208834 4.727633 4.101307 5.509928 15 H 2.126853 4.271356 4.800481 4.132201 4.288251 16 C 2.596042 2.221883 3.498831 4.017188 3.868914 17 H 3.365380 2.513991 4.140231 4.809562 4.832301 18 H 3.298338 2.543473 4.094443 4.718951 3.308361 19 O 4.025435 5.478533 5.897713 5.346979 3.296031 20 O 4.780188 4.306795 5.396128 5.864735 2.114580 21 C 4.925931 5.393571 6.325428 6.285464 3.220055 22 H 5.098500 5.545249 6.748043 6.718300 4.057968 23 H 5.912640 6.321392 7.192019 7.144869 3.682363 11 12 13 14 15 11 H 0.000000 12 H 3.658247 0.000000 13 C 3.891954 2.221584 0.000000 14 H 4.887916 2.540130 1.100332 0.000000 15 H 3.427597 2.515186 1.098234 1.745558 0.000000 16 C 4.380089 3.576143 1.560577 2.195717 2.188815 17 H 5.453774 4.275730 2.192847 2.311999 2.857369 18 H 4.136932 4.204825 2.191681 2.923673 2.302510 19 O 2.114084 4.243073 3.619069 4.459279 2.715458 20 O 3.295891 5.444843 4.096008 5.020267 3.582944 21 C 3.219759 5.346453 4.191527 4.995651 3.356232 22 H 4.057554 5.511372 4.090457 4.702140 3.212738 23 H 3.682585 6.264996 5.270729 6.075166 4.405047 16 17 18 19 20 16 C 0.000000 17 H 1.099560 0.000000 18 H 1.098973 1.744768 0.000000 19 O 4.044076 4.923631 3.452632 0.000000 20 O 3.587976 4.355076 2.613963 2.294818 0.000000 21 C 4.149401 4.880209 3.253657 1.426509 1.426598 22 H 4.051662 4.575384 3.146545 2.070429 2.070310 23 H 5.229714 5.958655 4.305295 2.072173 2.071987 21 22 23 21 C 0.000000 22 H 1.091491 0.000000 23 H 1.104326 1.813369 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8345760 0.6827631 0.6533073 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.9273189794 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000189 -0.000043 -0.000120 Rot= 1.000000 0.000040 -0.000046 0.000033 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529287021 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-02 5.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.39D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.49D-10 3.72D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.08D-13 8.36D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053764 0.000039759 -0.000056521 2 6 -0.000308532 -0.000025306 0.000126284 3 6 -0.000187006 0.000012458 0.000185718 4 6 0.000119450 -0.000016782 -0.000003118 5 6 0.000052378 -0.000003758 0.000072589 6 6 0.000050391 -0.000002124 -0.000086241 7 1 -0.000029982 -0.000019938 0.000022609 8 1 -0.000019135 -0.000026185 0.000058374 9 1 0.000007166 0.000007455 -0.000008069 10 1 0.000010637 -0.000001907 -0.000000932 11 1 0.000001798 0.000002649 0.000014855 12 1 0.000014024 0.000020601 -0.000020739 13 6 -0.000170456 -0.000020024 0.000170167 14 1 -0.000001203 0.000083687 -0.000129432 15 1 -0.000165987 0.000043511 0.000053085 16 6 0.000241543 0.000071296 -0.000082751 17 1 0.000140433 -0.000077958 -0.000227535 18 1 -0.000221822 -0.000110660 -0.000045985 19 8 0.000110494 0.000019184 0.000078497 20 8 0.000234069 0.000007362 -0.000075762 21 6 0.000152612 -0.000000181 -0.000032914 22 1 0.000016882 0.000003173 -0.000007638 23 1 0.000006010 -0.000006311 -0.000004542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308532 RMS 0.000097762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000223 at pt 11 Maximum DWI gradient std dev = 0.304452198 at pt 120 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26073 NET REACTION COORDINATE UP TO THIS POINT = 13.69604 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520353 -0.731899 -0.629413 2 6 0 -2.556193 0.734111 -0.602269 3 6 0 -1.897336 1.428840 0.336139 4 6 0 1.412394 0.663558 -1.228885 5 6 0 1.402907 -0.666473 -1.218005 6 6 0 -1.857297 -1.428973 0.304182 7 1 0 -1.934467 2.517209 0.339658 8 1 0 -3.135764 1.251121 -1.364104 9 1 0 -3.053589 -1.247321 -1.425390 10 1 0 0.915304 1.390233 -1.850622 11 1 0 0.897032 -1.395452 -1.829789 12 1 0 -1.851971 -2.517602 0.275449 13 6 0 -1.116356 -0.780587 1.449990 14 1 0 -1.581797 -1.117917 2.388764 15 1 0 -0.095640 -1.185162 1.474345 16 6 0 -1.059200 0.778052 1.411421 17 1 0 -1.361462 1.185531 2.386806 18 1 0 -0.020283 1.109532 1.273311 19 8 0 2.132896 -1.145760 -0.132989 20 8 0 2.147076 1.148914 -0.148695 21 6 0 2.859514 0.000113 0.307301 22 1 0 2.917308 0.007456 1.397234 23 1 0 3.865342 -0.008891 -0.148513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466699 0.000000 3 C 2.447291 1.340653 0.000000 4 C 4.215824 4.018372 3.740223 0.000000 5 C 3.967706 4.244437 4.206817 1.330110 0.000000 6 C 1.340580 2.447252 2.858272 4.173711 3.677960 7 H 3.440794 2.110263 1.089008 4.134952 4.868286 8 H 2.202469 1.087931 2.110951 4.587947 4.929305 9 H 1.087924 2.202499 3.406132 4.861592 4.498972 10 H 4.218831 3.747022 3.562914 1.077827 2.206355 11 H 3.682354 4.238704 4.525081 2.205948 1.077775 12 H 2.110508 3.440924 3.947169 4.799883 4.031291 13 C 2.509481 2.929029 2.594641 3.956830 3.671227 14 H 3.184226 3.650444 3.286154 5.022571 4.703301 15 H 3.241987 3.748368 3.372629 3.605466 3.124648 16 C 2.929151 2.509556 1.510705 3.618439 3.881044 17 H 3.757279 3.250498 2.133447 4.586933 4.905743 18 H 3.641645 3.176410 2.122163 2.917609 3.374362 19 O 4.697919 5.073628 4.805353 2.234669 1.392788 20 O 5.055041 4.743262 4.082976 1.393606 2.234467 21 C 5.509650 5.540393 4.966862 2.212280 2.211922 22 H 5.849966 5.872415 5.130990 3.097053 3.096299 23 H 6.444464 6.480283 5.959062 2.763394 2.764021 6 7 8 9 10 6 C 0.000000 7 H 3.947096 0.000000 8 H 3.405960 2.439037 0.000000 9 H 2.110812 4.305753 2.500544 0.000000 10 H 4.503156 3.766776 4.082549 4.784310 0.000000 11 H 3.484434 5.294601 4.846097 3.974026 2.785822 12 H 1.089021 5.035896 4.305756 2.439334 5.239194 13 C 1.510720 3.574576 4.015591 3.498359 4.442313 14 H 2.125592 4.187762 4.702252 4.090316 5.522565 15 H 2.128888 4.286764 4.820231 4.142679 4.325514 16 C 2.594975 2.222484 3.498493 4.015871 3.861911 17 H 3.379172 2.508488 4.149913 4.828550 4.814703 18 H 3.279915 2.552912 4.084388 4.694538 3.273083 19 O 4.024049 5.494013 5.917724 5.346049 3.296066 20 O 4.783890 4.332402 5.421814 5.866754 2.114722 21 C 4.928550 5.414708 6.348383 6.286739 3.220095 22 H 5.104405 5.563906 6.768410 6.722595 4.058160 23 H 5.913558 6.344862 7.216702 7.143929 3.682043 11 12 13 14 15 11 H 0.000000 12 H 3.639816 0.000000 13 C 3.897274 2.222138 0.000000 14 H 4.900796 2.549159 1.100783 0.000000 15 H 3.456432 2.509472 1.098243 1.746238 0.000000 16 C 4.365364 3.574948 1.560163 2.196134 2.187833 17 H 5.435250 4.290876 2.191647 2.313963 2.838146 18 H 4.092144 4.184126 2.192063 2.940083 2.304715 19 O 2.113962 4.234139 3.632742 4.489872 2.747989 20 O 3.295828 5.442022 4.114457 5.047941 3.621041 21 C 3.219641 5.342096 4.209842 5.030678 3.391135 22 H 4.057504 5.511836 4.110261 4.742524 3.241317 23 H 3.682404 6.257878 5.288483 6.110568 4.439218 16 17 18 19 20 16 C 0.000000 17 H 1.099444 0.000000 18 H 1.099228 1.744823 0.000000 19 O 4.034319 4.898451 3.420556 0.000000 20 O 3.584928 4.328966 2.592508 2.294772 0.000000 21 C 4.144947 4.852442 3.233762 1.426483 1.426620 22 H 4.050511 4.546976 3.139964 2.070457 2.070286 23 H 5.225303 5.930765 4.286087 2.072217 2.071944 21 22 23 21 C 0.000000 22 H 1.091489 0.000000 23 H 1.104328 1.813387 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373198 0.6804615 0.6509603 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.6445600787 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000151 -0.000054 -0.000086 Rot= 1.000000 0.000060 -0.000026 0.000042 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529362254 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-02 5.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-04 2.44D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.35D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.51D-10 3.69D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.14D-13 8.59D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.27D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023497 0.000066450 -0.000113475 2 6 -0.000356309 -0.000043110 0.000169986 3 6 -0.000227553 0.000016148 0.000267849 4 6 0.000147327 -0.000027437 -0.000045509 5 6 0.000046567 -0.000007295 0.000069178 6 6 0.000152239 -0.000010281 -0.000094609 7 1 -0.000041228 -0.000029272 0.000033195 8 1 -0.000028441 -0.000029518 0.000067438 9 1 0.000028181 0.000017890 -0.000009386 10 1 0.000015069 -0.000003795 -0.000006629 11 1 -0.000000462 0.000000958 0.000014574 12 1 0.000028344 0.000030667 -0.000028161 13 6 -0.000251808 -0.000048121 0.000302524 14 1 0.000011640 0.000133126 -0.000221062 15 1 -0.000277519 0.000077315 0.000080842 16 6 0.000359702 0.000066646 -0.000098126 17 1 0.000183146 -0.000101795 -0.000288388 18 1 -0.000282469 -0.000150934 -0.000053846 19 8 0.000058931 0.000030114 0.000110608 20 8 0.000255874 0.000013499 -0.000121911 21 6 0.000134943 0.000001703 -0.000026265 22 1 0.000014126 0.000005953 -0.000005482 23 1 0.000006201 -0.000008908 -0.000003343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359702 RMS 0.000130947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000401 at pt 13 Maximum DWI gradient std dev = 0.284607495 at pt 76 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26257 NET REACTION COORDINATE UP TO THIS POINT = 13.95861 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517878 -0.731158 -0.632911 2 6 0 -2.567135 0.734266 -0.595415 3 6 0 -1.907337 1.428651 0.342762 4 6 0 1.417375 0.662885 -1.230998 5 6 0 1.404281 -0.667080 -1.215896 6 6 0 -1.852574 -1.428778 0.298814 7 1 0 -1.952172 2.516668 0.352568 8 1 0 -3.156486 1.251047 -1.349862 9 1 0 -3.043382 -1.245706 -1.434612 10 1 0 0.921723 1.389053 -1.854501 11 1 0 0.896414 -1.396510 -1.825476 12 1 0 -1.838924 -2.517139 0.264012 13 6 0 -1.129297 -0.780012 1.455775 14 1 0 -1.623108 -1.102089 2.385830 15 1 0 -0.114581 -1.196380 1.509921 16 6 0 -1.050944 0.776561 1.402801 17 1 0 -1.321349 1.194880 2.382705 18 1 0 -0.011518 1.092622 1.234517 19 8 0 2.133668 -1.145086 -0.130107 20 8 0 2.153272 1.149427 -0.152000 21 6 0 2.863359 0.000178 0.306565 22 1 0 2.921981 0.010392 1.396431 23 1 0 3.868817 -0.012330 -0.150002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466731 0.000000 3 C 2.447341 1.340776 0.000000 4 C 4.217497 4.035515 3.757237 0.000000 5 C 3.965766 4.256867 4.217620 1.330115 0.000000 6 C 1.340676 2.447244 2.858292 4.172282 3.671734 7 H 3.440867 2.110404 1.088984 4.159091 4.884885 8 H 2.202493 1.087927 2.111135 4.613053 4.949520 9 H 1.087951 2.202579 3.406148 4.856184 4.490473 10 H 4.221188 3.766454 3.582334 1.077843 2.206436 11 H 3.677267 4.248462 4.532528 2.205880 1.077768 12 H 2.110729 3.441009 3.947169 4.790729 4.016369 13 C 2.508616 2.927080 2.592747 3.973190 3.683693 14 H 3.170331 3.626460 3.264898 5.043919 4.725118 15 H 3.253306 3.764951 3.386300 3.649163 3.164992 16 C 2.927326 2.508683 1.510732 3.611429 3.869083 17 H 3.772963 3.260881 2.135275 4.565357 4.883224 18 H 3.618743 3.163582 2.121856 2.881870 3.332501 19 O 4.696917 5.083899 4.814297 2.234680 1.392635 20 O 5.058411 4.759330 4.100159 1.393738 2.234404 21 C 5.511368 5.553622 4.980099 2.212273 2.211793 22 H 5.853221 5.884033 5.142372 3.097253 3.096230 23 H 6.445137 6.494404 5.973542 2.762976 2.763832 6 7 8 9 10 6 C 0.000000 7 H 3.947069 0.000000 8 H 3.405845 2.439351 0.000000 9 H 2.110996 4.305834 2.500750 0.000000 10 H 4.502628 3.794989 4.111629 4.779154 0.000000 11 H 3.474274 5.307662 4.864336 3.962008 2.785829 12 H 1.089003 5.035859 4.305785 2.439792 5.231406 13 C 1.510823 3.572435 4.013265 3.497846 4.457517 14 H 2.124857 4.163873 4.673745 4.078429 5.537360 15 H 2.131058 4.301504 4.839570 4.153382 4.367805 16 C 2.593245 2.223325 3.497941 4.013762 3.857017 17 H 3.392401 2.503302 4.159680 4.847037 4.798228 18 H 3.259216 2.563568 4.073688 4.667358 3.240500 19 O 4.019276 5.507768 5.934221 5.339822 3.296089 20 O 4.785099 4.356444 5.444146 5.864040 2.114862 21 C 4.927676 5.433615 6.367648 6.282794 3.220113 22 H 5.106109 5.579286 6.784475 6.721469 4.058362 23 H 5.911182 6.366500 7.238140 7.137922 3.681651 11 12 13 14 15 11 H 0.000000 12 H 3.619923 0.000000 13 C 3.905148 2.222944 0.000000 14 H 4.916276 2.559502 1.101174 0.000000 15 H 3.490993 2.504007 1.098155 1.746929 0.000000 16 C 4.351576 3.572984 1.559444 2.196143 2.186493 17 H 5.416877 4.305325 2.190042 2.316708 2.817121 18 H 4.047675 4.160729 2.192064 2.956265 2.307813 19 O 2.113832 4.221297 3.646265 4.521632 2.783333 20 O 3.295756 5.436396 4.133151 5.076510 3.661687 21 C 3.219504 5.333869 4.227373 5.066233 3.427527 22 H 4.057460 5.507904 4.128089 4.782715 3.269539 23 H 3.682166 6.246902 5.305564 6.146484 4.474905 16 17 18 19 20 16 C 0.000000 17 H 1.099237 0.000000 18 H 1.099373 1.744835 0.000000 19 O 4.022971 4.871017 3.386940 0.000000 20 O 3.580983 4.301138 2.571375 2.294701 0.000000 21 C 4.138390 4.821768 3.212389 1.426451 1.426632 22 H 4.046133 4.514598 3.130951 2.070480 2.070255 23 H 5.218966 5.899982 4.265538 2.072263 2.071902 21 22 23 21 C 0.000000 22 H 1.091490 0.000000 23 H 1.104336 1.813414 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8393609 0.6787319 0.6492927 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.4494003995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000144 -0.000058 -0.000065 Rot= 1.000000 0.000070 -0.000009 0.000046 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529461776 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-02 5.14D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.76D-04 2.40D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.54D-10 3.66D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.22D-13 8.34D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.24D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101971 0.000083025 -0.000160447 2 6 -0.000396655 -0.000051015 0.000219477 3 6 -0.000277658 0.000013559 0.000331437 4 6 0.000183382 -0.000037570 -0.000092525 5 6 0.000049741 -0.000012224 0.000062424 6 6 0.000235593 -0.000012069 -0.000110619 7 1 -0.000051787 -0.000033715 0.000043571 8 1 -0.000038600 -0.000029773 0.000073811 9 1 0.000047890 0.000025868 -0.000011801 10 1 0.000021033 -0.000005838 -0.000012421 11 1 -0.000001219 -0.000000602 0.000014064 12 1 0.000042223 0.000036284 -0.000034679 13 6 -0.000359464 -0.000059085 0.000400641 14 1 0.000008949 0.000161342 -0.000269209 15 1 -0.000341121 0.000091200 0.000101667 16 6 0.000431099 0.000037360 -0.000135855 17 1 0.000201660 -0.000104536 -0.000299460 18 1 -0.000290124 -0.000163215 -0.000058379 19 8 0.000013331 0.000041130 0.000138003 20 8 0.000283041 0.000019122 -0.000172709 21 6 0.000119753 0.000003556 -0.000020902 22 1 0.000011221 0.000008738 -0.000004667 23 1 0.000005741 -0.000011542 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431099 RMS 0.000157538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000568 at pt 11 Maximum DWI gradient std dev = 0.234856726 at pt 55 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26323 NET REACTION COORDINATE UP TO THIS POINT = 14.22183 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513811 -0.730278 -0.636722 2 6 0 -2.576933 0.734326 -0.588508 3 6 0 -1.916722 1.428386 0.349848 4 6 0 1.422454 0.662124 -1.233950 5 6 0 1.405585 -0.667743 -1.214414 6 6 0 -1.846931 -1.428485 0.293626 7 1 0 -1.969460 2.515935 0.366209 8 1 0 -3.175768 1.250709 -1.335723 9 1 0 -3.030599 -1.243713 -1.444813 10 1 0 0.928761 1.387737 -1.859675 11 1 0 0.896009 -1.397657 -1.821969 12 1 0 -1.824422 -2.516450 0.252519 13 6 0 -1.142910 -0.779099 1.462187 14 1 0 -1.665821 -1.085083 2.382135 15 1 0 -0.135216 -1.206807 1.547415 16 6 0 -1.043174 0.774717 1.394856 17 1 0 -1.282414 1.203183 2.378213 18 1 0 -0.004013 1.074852 1.197696 19 8 0 2.133532 -1.144354 -0.127245 20 8 0 2.158879 1.149943 -0.155723 21 6 0 2.866165 0.000261 0.306075 22 1 0 2.924916 0.013527 1.395905 23 1 0 3.871545 -0.015980 -0.150579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466757 0.000000 3 C 2.447380 1.340936 0.000000 4 C 4.217778 4.051778 3.774344 0.000000 5 C 3.962235 4.268256 4.228286 1.330117 0.000000 6 C 1.340810 2.447206 2.858277 4.170493 3.664938 7 H 3.440943 2.110602 1.088950 4.183565 4.901542 8 H 2.202521 1.087927 2.111378 4.636856 4.968296 9 H 1.087978 2.202660 3.406119 4.848336 4.479347 10 H 4.222903 3.785855 3.602835 1.077858 2.206517 11 H 3.671115 4.257711 4.540349 2.205813 1.077760 12 H 2.111022 3.441096 3.947116 4.780703 4.000319 13 C 2.507424 2.924419 2.590188 3.990911 3.697488 14 H 3.155705 3.600708 3.242016 5.066187 4.747933 15 H 3.264238 3.780495 3.398849 3.695299 3.208171 16 C 2.924910 2.507545 1.510765 3.605915 3.858161 17 H 3.787406 3.270632 2.137130 4.544973 4.861345 18 H 3.594812 3.150619 2.121859 2.849221 3.292701 19 O 4.693488 5.092218 4.821947 2.234679 1.392480 20 O 5.059706 4.773672 4.116267 1.393866 2.234337 21 C 5.510599 5.564750 4.991740 2.212248 2.211653 22 H 5.853595 5.893029 5.151458 3.097452 3.096168 23 H 6.443550 6.506736 5.986707 2.762529 2.763603 6 7 8 9 10 6 C 0.000000 7 H 3.946991 0.000000 8 H 3.405682 2.439785 0.000000 9 H 2.111251 4.305900 2.501023 0.000000 10 H 4.502474 3.824537 4.140104 4.772124 0.000000 11 H 3.464161 5.321207 4.881562 3.947682 2.785842 12 H 1.088973 5.035758 4.305825 2.440421 5.223414 13 C 1.510921 3.569538 4.010104 3.497125 4.474568 14 H 2.124287 4.138053 4.643095 4.066118 5.553345 15 H 2.133329 4.314917 4.857656 4.163896 4.412705 16 C 2.590914 2.224401 3.497225 4.010940 3.854386 17 H 3.404388 2.498701 4.168976 4.864049 4.783623 18 H 3.237342 2.575087 4.063147 4.638838 3.211772 19 O 4.012723 5.520486 5.948564 5.330488 3.296099 20 O 4.785051 4.379672 5.464522 5.858500 2.114990 21 C 4.924910 5.451193 6.384675 6.275739 3.220108 22 H 5.105383 5.592606 6.797849 6.717030 4.058557 23 H 5.907068 6.387097 7.257664 7.128953 3.681224 11 12 13 14 15 11 H 0.000000 12 H 3.599437 0.000000 13 C 3.914778 2.223993 0.000000 14 H 4.933069 2.570842 1.101529 0.000000 15 H 3.528824 2.499067 1.098018 1.747662 0.000000 16 C 4.339079 3.570303 1.558469 2.195738 2.184972 17 H 5.399206 4.318335 2.188152 2.320168 2.795415 18 H 4.005212 4.135782 2.191843 2.971501 2.312031 19 O 2.113697 4.206218 3.659888 4.553635 2.820569 20 O 3.295676 5.429160 4.152186 5.105330 3.703758 21 C 3.219357 5.323374 4.244606 5.101656 3.465001 22 H 4.057415 5.501302 4.144859 4.822288 3.297966 23 H 3.681901 6.233689 5.322417 6.182236 4.511695 16 17 18 19 20 16 C 0.000000 17 H 1.099003 0.000000 18 H 1.099458 1.744820 0.000000 19 O 4.011371 4.843237 3.354019 0.000000 20 O 3.577462 4.273893 2.552545 2.294614 0.000000 21 C 4.131363 4.790771 3.191811 1.426415 1.426633 22 H 4.040440 4.481277 3.121590 2.070498 2.070219 23 H 5.212297 5.868939 4.245905 2.072308 2.071866 21 22 23 21 C 0.000000 22 H 1.091493 0.000000 23 H 1.104348 1.813447 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8409822 0.6772485 0.6479641 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.2947183585 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000158 -0.000058 -0.000047 Rot= 1.000000 0.000069 0.000009 0.000045 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529582797 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-02 5.09D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.29D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.60D-10 3.64D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-13 7.48D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175150 0.000095633 -0.000197641 2 6 -0.000422827 -0.000055647 0.000262782 3 6 -0.000322566 0.000009700 0.000382946 4 6 0.000223211 -0.000047136 -0.000141633 5 6 0.000060630 -0.000016962 0.000049888 6 6 0.000299428 -0.000010581 -0.000124219 7 1 -0.000059873 -0.000036608 0.000052880 8 1 -0.000046003 -0.000029816 0.000078628 9 1 0.000065124 0.000032516 -0.000014389 10 1 0.000027459 -0.000007774 -0.000018554 11 1 -0.000000558 -0.000001903 0.000012956 12 1 0.000054403 0.000041048 -0.000039484 13 6 -0.000466035 -0.000059167 0.000471607 14 1 0.000003545 0.000176017 -0.000293563 15 1 -0.000377806 0.000096372 0.000114700 16 6 0.000451097 -0.000001177 -0.000162821 17 1 0.000202477 -0.000098767 -0.000286582 18 1 -0.000272203 -0.000163819 -0.000063151 19 8 -0.000024330 0.000051492 0.000158921 20 8 0.000310455 0.000023492 -0.000223919 21 6 0.000105990 0.000005722 -0.000015962 22 1 0.000008135 0.000011291 -0.000004418 23 1 0.000005097 -0.000013925 0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471607 RMS 0.000177548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000597 at pt 13 Maximum DWI gradient std dev = 0.198919139 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26338 NET REACTION COORDINATE UP TO THIS POINT = 14.48522 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508651 -0.729250 -0.640734 2 6 0 -2.585952 0.734297 -0.581539 3 6 0 -1.925753 1.428035 0.357337 4 6 0 1.427846 0.661280 -1.237633 5 6 0 1.407050 -0.668456 -1.213467 6 6 0 -1.840767 -1.428096 0.288650 7 1 0 -1.986531 2.514999 0.380495 8 1 0 -3.193980 1.250122 -1.321683 9 1 0 -3.015928 -1.241314 -1.455727 10 1 0 0.936565 1.386282 -1.865982 11 1 0 0.895992 -1.398889 -1.819133 12 1 0 -1.808922 -2.515523 0.241054 13 6 0 -1.157112 -0.777917 1.468934 14 1 0 -1.709122 -1.067335 2.377569 15 1 0 -0.157388 -1.216329 1.585742 16 6 0 -1.036220 0.772531 1.387679 17 1 0 -1.245473 1.210268 2.373535 18 1 0 0.002002 1.056606 1.163284 19 8 0 2.132860 -1.143554 -0.124409 20 8 0 2.164250 1.150470 -0.159858 21 6 0 2.868343 0.000378 0.305754 22 1 0 2.926642 0.016873 1.395570 23 1 0 3.873886 -0.019817 -0.150425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466781 0.000000 3 C 2.447405 1.341128 0.000000 4 C 4.217330 4.067722 3.791895 0.000000 5 C 3.957832 4.279148 4.239136 1.330118 0.000000 6 C 1.340974 2.447135 2.858221 4.168796 3.658103 7 H 3.441027 2.110856 1.088908 4.208631 4.918484 8 H 2.202562 1.087929 2.111673 4.659944 4.986194 9 H 1.088005 2.202753 3.406040 4.838859 4.466496 10 H 4.224479 3.805654 3.624604 1.077872 2.206598 11 H 3.664510 4.266855 4.548711 2.205745 1.077750 12 H 2.111384 3.441186 3.947001 4.770247 3.983687 13 C 2.505938 2.921097 2.587021 4.009837 3.712436 14 H 3.140652 3.573657 3.217940 5.089043 4.771286 15 H 3.274581 3.794729 3.410096 3.742970 3.253183 16 C 2.921961 2.506182 1.510814 3.602258 3.848633 17 H 3.800416 3.279618 2.138985 4.526428 4.840667 18 H 3.570313 3.137800 2.122203 2.820233 3.255601 19 O 4.688483 5.099263 4.828819 2.234667 1.392324 20 O 5.059703 4.787006 4.131907 1.393986 2.234264 21 C 5.508199 5.574518 5.002422 2.212208 2.211503 22 H 5.851978 5.900199 5.158977 3.097646 3.096112 23 H 6.440534 6.517979 5.999159 2.762069 2.763344 6 7 8 9 10 6 C 0.000000 7 H 3.946857 0.000000 8 H 3.405468 2.440340 0.000000 9 H 2.111574 4.305956 2.501384 0.000000 10 H 4.502969 3.855535 4.168477 4.763902 0.000000 11 H 3.454482 5.335337 4.898223 3.931922 2.785860 12 H 1.088934 5.035587 4.305881 2.441216 5.215494 13 C 1.511022 3.565939 4.006160 3.496223 4.493206 14 H 2.123925 4.110763 4.610843 4.053661 5.570244 15 H 2.135663 4.326799 4.874156 4.174016 4.459228 16 C 2.588034 2.225691 3.496379 4.007465 3.854203 17 H 3.414979 2.494734 4.177668 4.879346 4.771349 18 H 3.214735 2.587262 4.053000 4.609507 3.187247 19 O 4.005158 5.532569 5.961408 5.319021 3.296099 20 O 4.784383 4.402601 5.483648 5.850996 2.115107 21 C 4.921031 5.467971 6.400170 6.266519 3.220083 22 H 5.103077 5.604487 6.809287 6.710221 4.058745 23 H 5.901973 6.407156 7.275941 7.117963 3.680775 11 12 13 14 15 11 H 0.000000 12 H 3.578798 0.000000 13 C 3.925840 2.225269 0.000000 14 H 4.950641 2.583003 1.101860 0.000000 15 H 3.568769 2.494726 1.097861 1.748448 0.000000 16 C 4.328066 3.566948 1.557275 2.194945 2.183378 17 H 5.382568 4.329719 2.186090 2.324320 2.773611 18 H 3.965285 4.109751 2.191447 2.985558 2.317349 19 O 2.113558 4.189691 3.673738 4.585470 2.859222 20 O 3.295589 5.420916 4.171700 5.134219 3.746846 21 C 3.219202 5.311379 4.261809 5.136693 3.503397 22 H 4.057368 5.492859 4.161024 4.861084 3.326889 23 H 3.681614 6.219012 5.339286 6.217558 4.549405 16 17 18 19 20 16 C 0.000000 17 H 1.098777 0.000000 18 H 1.099525 1.744853 0.000000 19 O 4.000108 4.815946 3.322562 0.000000 20 O 3.575013 4.248278 2.536697 2.294513 0.000000 21 C 4.124609 4.760571 3.172836 1.426378 1.426623 22 H 4.034273 4.448275 3.112639 2.070511 2.070179 23 H 5.206027 5.838777 4.228002 2.072350 2.071838 21 22 23 21 C 0.000000 22 H 1.091499 0.000000 23 H 1.104366 1.813482 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8422929 0.6758484 0.6468068 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.1559124731 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000178 -0.000057 -0.000032 Rot= 1.000000 0.000057 0.000028 0.000041 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529720241 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.26D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.67D-10 3.61D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.45D-13 7.67D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.18D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238278 0.000106647 -0.000225161 2 6 -0.000434103 -0.000059386 0.000295605 3 6 -0.000356346 0.000004661 0.000425191 4 6 0.000264546 -0.000054757 -0.000189151 5 6 0.000076350 -0.000021092 0.000031594 6 6 0.000341838 -0.000007693 -0.000129442 7 1 -0.000065396 -0.000039274 0.000060606 8 1 -0.000050366 -0.000029864 0.000081429 9 1 0.000079769 0.000038729 -0.000015787 10 1 0.000034013 -0.000009775 -0.000024612 11 1 0.000001089 -0.000003047 0.000011240 12 1 0.000063972 0.000045551 -0.000042057 13 6 -0.000558592 -0.000056353 0.000522223 14 1 0.000000573 0.000181758 -0.000305311 15 1 -0.000395727 0.000100257 0.000118100 16 6 0.000435355 -0.000036151 -0.000168835 17 1 0.000192989 -0.000091389 -0.000265814 18 1 -0.000250650 -0.000163634 -0.000069011 19 8 -0.000055564 0.000061374 0.000173997 20 8 0.000335755 0.000027024 -0.000273230 21 6 0.000092981 0.000008674 -0.000010977 22 1 0.000004872 0.000013618 -0.000004463 23 1 0.000004363 -0.000015878 0.000003866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558592 RMS 0.000192340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000588 at pt 11 Maximum DWI gradient std dev = 0.176949135 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26343 NET REACTION COORDINATE UP TO THIS POINT = 14.74864 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502684 -0.728067 -0.644857 2 6 0 -2.594391 0.734181 -0.574510 3 6 0 -1.934608 1.427582 0.365215 4 6 0 1.433693 0.660371 -1.242009 5 6 0 1.408785 -0.669195 -1.213012 6 6 0 -1.834374 -1.427619 0.283963 7 1 0 -2.003537 2.513838 0.395418 8 1 0 -3.211323 1.249294 -1.307757 9 1 0 -2.999788 -1.238492 -1.467151 10 1 0 0.945283 1.384703 -1.873387 11 1 0 0.896442 -1.400183 -1.816903 12 1 0 -1.792817 -2.514361 0.229767 13 6 0 -1.171786 -0.776546 1.475852 14 1 0 -1.752327 -1.049200 2.372174 15 1 0 -0.180851 -1.224896 1.624063 16 6 0 -1.030177 0.770010 1.381267 17 1 0 -1.210634 1.216161 2.368810 18 1 0 0.006509 1.037962 1.131091 19 8 0 2.131795 -1.142664 -0.121576 20 8 0 2.169589 1.151023 -0.164413 21 6 0 2.870089 0.000541 0.305573 22 1 0 2.927411 0.020459 1.395391 23 1 0 3.876008 -0.023860 -0.149621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466809 0.000000 3 C 2.447403 1.341343 0.000000 4 C 4.216564 4.083682 3.810148 0.000000 5 C 3.952956 4.289821 4.250359 1.330116 0.000000 6 C 1.341164 2.447036 2.858116 4.167560 3.651605 7 H 3.441114 2.111172 1.088859 4.234507 4.935857 8 H 2.202626 1.087932 2.112018 4.682661 5.003496 9 H 1.088032 2.202861 3.405896 4.828263 4.452438 10 H 4.226293 3.826166 3.647869 1.077886 2.206677 11 H 3.657799 4.276092 4.557712 2.205681 1.077740 12 H 2.111806 3.441280 3.946817 4.759770 3.966926 13 C 2.504206 2.917205 2.583330 4.029890 3.728385 14 H 3.125482 3.545767 3.193048 5.112306 4.794850 15 H 3.284166 3.807477 3.419941 3.791484 3.299203 16 C 2.918509 2.504619 1.510880 3.600591 3.840590 17 H 3.812035 3.287890 2.140848 4.509920 4.821346 18 H 3.545265 3.125067 2.122806 2.794822 3.221115 19 O 4.682319 5.105344 4.835160 2.234649 1.392174 20 O 5.058848 4.799734 4.147460 1.394093 2.234184 21 C 5.504624 5.583307 5.012496 2.212153 2.211348 22 H 5.848833 5.905947 5.165316 3.097832 3.096065 23 H 6.436527 6.528492 6.011239 2.761591 2.763050 6 7 8 9 10 6 C 0.000000 7 H 3.946660 0.000000 8 H 3.405206 2.441028 0.000000 9 H 2.111957 4.306003 2.501846 0.000000 10 H 4.504420 3.888182 4.197099 4.754972 0.000000 11 H 3.445540 5.350122 4.914539 3.915237 2.785887 12 H 1.088885 5.035337 4.305954 2.442162 5.207988 13 C 1.511131 3.561709 4.001527 3.495176 4.513355 14 H 2.123807 4.082390 4.577514 4.041337 5.588001 15 H 2.138013 4.337036 4.888859 4.183562 4.506699 16 C 2.584644 2.227165 3.495420 4.003366 3.856561 17 H 3.424210 2.491373 4.185809 4.892954 4.761577 18 H 3.191484 2.599944 4.043153 4.579403 3.166767 19 O 3.997019 5.544210 5.973056 5.305931 3.296094 20 O 4.783530 4.425568 5.501918 5.842035 2.115213 21 C 4.916511 5.484247 6.414498 6.255655 3.220039 22 H 5.099686 5.615259 6.819171 6.701552 4.058929 23 H 5.896354 6.426976 7.293315 7.105476 3.680294 11 12 13 14 15 11 H 0.000000 12 H 3.558421 0.000000 13 C 3.938111 2.226748 0.000000 14 H 4.968655 2.595813 1.102162 0.000000 15 H 3.609921 2.491026 1.097695 1.749307 0.000000 16 C 4.318552 3.562957 1.555903 2.193836 2.181731 17 H 5.367050 4.339497 2.183979 2.329227 2.752064 18 H 3.927748 4.082764 2.190817 2.998339 2.323500 19 O 2.113421 4.172238 3.687745 4.616701 2.898681 20 O 3.295494 5.412123 4.191751 5.163011 3.790542 21 C 3.219040 5.298412 4.279038 5.171027 3.542365 22 H 4.057326 5.483114 4.176734 4.898798 3.356262 23 H 3.681292 6.203394 5.356203 6.252113 4.587651 16 17 18 19 20 16 C 0.000000 17 H 1.098570 0.000000 18 H 1.099593 1.745033 0.000000 19 O 3.989352 4.789354 3.292590 0.000000 20 O 3.573906 4.224615 2.523891 2.294399 0.000000 21 C 4.118407 4.731488 3.155600 1.426342 1.426603 22 H 4.027969 4.415956 3.104325 2.070519 2.070135 23 H 5.200432 5.809825 4.211972 2.072387 2.071819 21 22 23 21 C 0.000000 22 H 1.091506 0.000000 23 H 1.104386 1.813522 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8433604 0.6744493 0.6457329 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.0210835799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000195 -0.000058 -0.000023 Rot= 1.000000 0.000042 0.000043 0.000035 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529868633 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 4.87D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.24D-07 9.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.74D-10 3.58D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-13 7.66D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.14D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286702 0.000115938 -0.000241296 2 6 -0.000432320 -0.000062692 0.000317409 3 6 -0.000377704 -0.000002520 0.000456816 4 6 0.000305546 -0.000061044 -0.000234318 5 6 0.000096968 -0.000023418 0.000007684 6 6 0.000362527 -0.000004332 -0.000124858 7 1 -0.000068644 -0.000042130 0.000066436 8 1 -0.000052111 -0.000029957 0.000082213 9 1 0.000091187 0.000044279 -0.000015403 10 1 0.000040809 -0.000011754 -0.000030181 11 1 0.000003233 -0.000003859 0.000009236 12 1 0.000070143 0.000049196 -0.000042075 13 6 -0.000629289 -0.000053075 0.000548871 14 1 0.000000699 0.000179583 -0.000305598 15 1 -0.000401465 0.000101102 0.000114554 16 6 0.000401361 -0.000061734 -0.000158753 17 1 0.000178899 -0.000085620 -0.000245695 18 1 -0.000236458 -0.000160873 -0.000067456 19 8 -0.000083549 0.000071807 0.000183599 20 8 0.000358611 0.000030517 -0.000317871 21 6 0.000080001 0.000012307 -0.000005593 22 1 0.000001511 0.000015749 -0.000004696 23 1 0.000003345 -0.000017471 0.000006976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629289 RMS 0.000202147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000576 at pt 11 Maximum DWI gradient std dev = 0.161814906 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26344 NET REACTION COORDINATE UP TO THIS POINT = 15.01208 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496122 -0.726731 -0.649008 2 6 0 -2.602374 0.733979 -0.567417 3 6 0 -1.943377 1.427011 0.373467 4 6 0 1.440147 0.659411 -1.247120 5 6 0 1.410904 -0.669946 -1.213079 6 6 0 -1.827965 -1.427068 0.279635 7 1 0 -2.020538 2.512431 0.410939 8 1 0 -3.227907 1.248234 -1.293955 9 1 0 -2.982485 -1.235243 -1.478911 10 1 0 0.955133 1.383009 -1.881973 11 1 0 0.897456 -1.401522 -1.815297 12 1 0 -1.776397 -2.512973 0.218795 13 6 0 -1.186864 -0.775068 1.482864 14 1 0 -1.795017 -1.030979 2.366057 15 1 0 -0.205439 -1.232579 1.661872 16 6 0 -1.025123 0.767181 1.375675 17 1 0 -1.178107 1.220898 2.364192 18 1 0 0.009498 1.019084 1.101196 19 8 0 2.130389 -1.141656 -0.118731 20 8 0 2.175046 1.151620 -0.169434 21 6 0 2.871504 0.000760 0.305516 22 1 0 2.927330 0.024327 1.395346 23 1 0 3.878004 -0.028151 -0.148186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466840 0.000000 3 C 2.447363 1.341578 0.000000 4 C 4.215844 4.099943 3.829327 0.000000 5 C 3.947942 4.300498 4.262106 1.330114 0.000000 6 C 1.341373 2.446902 2.857952 4.167125 3.645778 7 H 3.441197 2.111541 1.088805 4.261359 4.953761 8 H 2.202715 1.087937 2.112409 4.705277 5.020410 9 H 1.088060 2.202985 3.405678 4.816961 4.437577 10 H 4.228755 3.847747 3.672915 1.077901 2.206755 11 H 3.651294 4.285602 4.567452 2.205625 1.077729 12 H 2.112284 3.441375 3.946552 4.749640 3.950430 13 C 2.502273 2.912823 2.579190 4.051139 3.745338 14 H 3.110423 3.517410 3.167671 5.136025 4.818556 15 H 3.292913 3.818687 3.428386 3.840548 3.345812 16 C 2.914610 2.502884 1.510955 3.601142 3.834215 17 H 3.822276 3.295445 2.142687 4.495786 4.803658 18 H 3.519831 3.112463 2.123609 2.773213 3.189456 19 O 4.675249 5.110613 4.841061 2.234622 1.392036 20 O 5.057469 4.812125 4.163170 1.394185 2.234101 21 C 5.500161 5.591329 5.022140 2.212076 2.211183 22 H 5.844425 5.910471 5.170643 3.098011 3.096037 23 H 6.431820 6.538493 6.023130 2.761076 2.762694 6 7 8 9 10 6 C 0.000000 7 H 3.946388 0.000000 8 H 3.404888 2.441844 0.000000 9 H 2.112392 4.306035 2.502419 0.000000 10 H 4.507185 3.922711 4.226317 4.745792 0.000000 11 H 3.437632 5.365617 4.930682 3.898044 2.785926 12 H 1.088829 5.034998 4.306038 2.443245 5.201265 13 C 1.511249 3.556920 3.996289 3.494013 4.535149 14 H 2.123942 4.053283 4.543531 4.029340 5.606819 15 H 2.140326 4.345632 4.901699 4.192435 4.554894 16 C 2.580812 2.228780 3.494366 3.998704 3.861726 17 H 3.432116 2.488563 4.193384 4.904881 4.754672 18 H 3.167789 2.612964 4.033615 4.548726 3.150550 19 O 3.988573 5.555456 5.983649 5.291533 3.296085 20 O 4.782822 4.448770 5.519581 5.831978 2.115305 21 C 4.911657 5.500153 6.427855 6.243483 3.219969 22 H 5.095507 5.625044 6.827681 6.691322 4.059113 23 H 5.890507 6.446702 7.309987 7.091841 3.679750 11 12 13 14 15 11 H 0.000000 12 H 3.538693 0.000000 13 C 3.951545 2.228392 0.000000 14 H 4.987027 2.609096 1.102438 0.000000 15 H 3.651797 2.487929 1.097523 1.750222 0.000000 16 C 4.310672 3.558398 1.554407 2.192481 2.180099 17 H 5.352866 4.347697 2.181902 2.334852 2.731096 18 H 3.892780 4.055056 2.189962 3.009801 2.330352 19 O 2.113288 4.154204 3.701846 4.647066 2.938521 20 O 3.295396 5.403134 4.212440 5.191709 3.834682 21 C 3.218868 5.284824 4.296326 5.204491 3.581676 22 H 4.057298 5.472405 4.192051 4.935232 3.386014 23 H 3.680906 6.187186 5.373183 6.285717 4.626171 16 17 18 19 20 16 C 0.000000 17 H 1.098375 0.000000 18 H 1.099652 1.745363 0.000000 19 O 3.979217 4.763686 3.264230 0.000000 20 O 3.574386 4.203295 2.514292 2.294271 0.000000 21 C 4.112949 4.703853 3.140250 1.426307 1.426573 22 H 4.021705 4.384639 3.096742 2.070522 2.070087 23 H 5.195706 5.782423 4.197976 2.072419 2.071805 21 22 23 21 C 0.000000 22 H 1.091513 0.000000 23 H 1.104411 1.813567 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8441821 0.6729901 0.6446810 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.8795914665 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000212 -0.000061 -0.000015 Rot= 1.000000 0.000027 0.000054 0.000029 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530022468 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-02 4.67D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.70D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.20D-07 9.86D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-10 3.53D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.74D-13 7.93D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.10D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317351 0.000122731 -0.000245543 2 6 -0.000417288 -0.000065147 0.000326937 3 6 -0.000386998 -0.000010903 0.000473815 4 6 0.000345223 -0.000064981 -0.000276135 5 6 0.000121282 -0.000025718 -0.000019763 6 6 0.000362019 -0.000000948 -0.000110784 7 1 -0.000069398 -0.000044743 0.000069903 8 1 -0.000051267 -0.000029807 0.000080701 9 1 0.000098894 0.000049071 -0.000012987 10 1 0.000048027 -0.000013872 -0.000034865 11 1 0.000005833 -0.000004428 0.000006533 12 1 0.000072591 0.000052039 -0.000039718 13 6 -0.000675832 -0.000051526 0.000552560 14 1 0.000004563 0.000171186 -0.000297736 15 1 -0.000397874 0.000099926 0.000107308 16 6 0.000348920 -0.000080883 -0.000132654 17 1 0.000160071 -0.000080146 -0.000223721 18 1 -0.000223742 -0.000153022 -0.000059740 19 8 -0.000106845 0.000082400 0.000185809 20 8 0.000377999 0.000033803 -0.000355915 21 6 0.000066424 0.000015984 0.000000699 22 1 -0.000001969 0.000017603 -0.000005096 23 1 0.000002014 -0.000018618 0.000010394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675832 RMS 0.000206361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000377 at pt 11 Maximum DWI gradient std dev = 0.151483418 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26344 NET REACTION COORDINATE UP TO THIS POINT = 15.27552 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489125 -0.725242 -0.653118 2 6 0 -2.609949 0.733698 -0.560294 3 6 0 -1.952118 1.426315 0.382057 4 6 0 1.447360 0.658393 -1.253022 5 6 0 1.413526 -0.670709 -1.213717 6 6 0 -1.821708 -1.426446 0.275723 7 1 0 -2.037528 2.510776 0.426964 8 1 0 -3.243706 1.246965 -1.280382 9 1 0 -2.964260 -1.231570 -1.490861 10 1 0 0.966351 1.381192 -1.891849 11 1 0 0.899169 -1.402906 -1.814383 12 1 0 -1.759915 -2.511363 0.208266 13 6 0 -1.202329 -0.773547 1.489944 14 1 0 -1.836956 -1.012962 2.359342 15 1 0 -0.231020 -1.239455 1.698893 16 6 0 -1.021189 0.764103 1.371029 17 1 0 -1.148280 1.224534 2.359901 18 1 0 0.010933 1.000241 1.073882 19 8 0 2.128698 -1.140520 -0.115890 20 8 0 2.180737 1.152264 -0.174966 21 6 0 2.872645 0.001037 0.305595 22 1 0 2.926394 0.028498 1.395446 23 1 0 3.879953 -0.032717 -0.146043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466874 0.000000 3 C 2.447277 1.341822 0.000000 4 C 4.215477 4.116710 3.849628 0.000000 5 C 3.943086 4.311342 4.274525 1.330114 0.000000 6 C 1.341595 2.446726 2.857719 4.167783 3.640921 7 H 3.441269 2.111954 1.088746 4.289303 4.972269 8 H 2.202828 1.087942 2.112835 4.727924 5.037035 9 H 1.088087 2.203126 3.405378 4.805301 4.422259 10 H 4.232237 3.870686 3.700020 1.077918 2.206836 11 H 3.645312 4.295547 4.578065 2.205583 1.077717 12 H 2.112808 3.441462 3.946195 4.740183 3.934561 13 C 2.500179 2.908033 2.574682 4.073717 3.763384 14 H 3.095646 3.488927 3.142131 5.160362 4.842471 15 H 3.300820 3.828389 3.435486 3.890063 3.392830 16 C 2.910354 2.501018 1.511032 3.604241 3.829809 17 H 3.831159 3.302262 2.144467 4.484537 4.788062 18 H 3.494297 3.100097 2.124554 2.755842 3.161084 19 O 4.667479 5.115170 4.846613 2.234587 1.391911 20 O 5.055816 4.824350 4.179219 1.394259 2.234021 21 C 5.495016 5.598696 5.031461 2.211977 2.211014 22 H 5.838886 5.913824 5.175010 3.098175 3.096029 23 H 6.426653 6.548116 6.034958 2.760534 2.762286 6 7 8 9 10 6 C 0.000000 7 H 3.946032 0.000000 8 H 3.404506 2.442767 0.000000 9 H 2.112870 4.306046 2.503103 0.000000 10 H 4.511593 3.959311 4.256347 4.736772 0.000000 11 H 3.431074 5.381889 4.946755 3.880735 2.785985 12 H 1.088768 5.034559 4.306128 2.444453 5.195671 13 C 1.511370 3.551656 3.990538 3.492761 4.558794 14 H 2.124305 4.023809 4.509302 4.017794 5.627000 15 H 2.142584 4.352644 4.912702 4.200618 4.603794 16 C 2.576632 2.230486 3.493239 3.993576 3.870076 17 H 3.438750 2.486248 4.200354 4.915139 4.751167 18 H 3.143953 2.626102 4.024439 4.517815 3.139030 19 O 3.980053 5.566336 5.993234 5.276083 3.296075 20 O 4.782513 4.472319 5.536741 5.821103 2.115380 21 C 4.906684 5.515734 6.440296 6.230251 3.219867 22 H 5.090689 5.633843 6.834826 6.679696 4.059293 23 H 5.884667 6.466396 7.326038 7.077360 3.679138 11 12 13 14 15 11 H 0.000000 12 H 3.520016 0.000000 13 C 3.966228 2.230158 0.000000 14 H 5.005839 2.622646 1.102690 0.000000 15 H 3.694205 2.485405 1.097348 1.751149 0.000000 16 C 4.304713 3.553367 1.552843 2.190935 2.178557 17 H 5.340425 4.354373 2.179926 2.341081 2.711004 18 H 3.860849 4.026979 2.188935 3.019948 2.337823 19 O 2.113165 4.135892 3.716062 4.676479 2.978505 20 O 3.295300 5.394236 4.233889 5.220420 3.879206 21 C 3.218691 5.270887 4.313708 5.237024 3.621165 22 H 4.057285 5.460933 4.206966 4.970235 3.415999 23 H 3.680468 6.170683 5.390257 6.318297 4.664772 16 17 18 19 20 16 C 0.000000 17 H 1.098188 0.000000 18 H 1.099697 1.745831 0.000000 19 O 3.969926 4.739368 3.237799 0.000000 20 O 3.576745 4.184869 2.508143 2.294136 0.000000 21 C 4.108451 4.678136 3.126991 1.426275 1.426534 22 H 4.015610 4.354726 3.089919 2.070522 2.070035 23 H 5.192073 5.757044 4.186232 2.072445 2.071799 21 22 23 21 C 0.000000 22 H 1.091521 0.000000 23 H 1.104439 1.813618 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447006 0.6714157 0.6436007 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.7199807921 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000229 -0.000064 -0.000004 Rot= 1.000000 0.000013 0.000064 0.000024 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530176308 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-02 4.43D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 9.84D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.82D-10 3.46D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.87D-13 8.17D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329776 0.000126405 -0.000238868 2 6 -0.000389224 -0.000066151 0.000322657 3 6 -0.000386803 -0.000018288 0.000474154 4 6 0.000380703 -0.000067610 -0.000311998 5 6 0.000146253 -0.000027269 -0.000047405 6 6 0.000341050 0.000001975 -0.000087860 7 1 -0.000067815 -0.000046465 0.000070587 8 1 -0.000048109 -0.000028985 0.000076358 9 1 0.000102755 0.000052848 -0.000008567 10 1 0.000055142 -0.000016399 -0.000038238 11 1 0.000008883 -0.000004852 0.000003201 12 1 0.000071471 0.000053946 -0.000035209 13 6 -0.000696751 -0.000051985 0.000540395 14 1 0.000011442 0.000158192 -0.000284387 15 1 -0.000382462 0.000097170 0.000092379 16 6 0.000278262 -0.000095048 -0.000092657 17 1 0.000136826 -0.000073379 -0.000197922 18 1 -0.000207458 -0.000140282 -0.000048065 19 8 -0.000124008 0.000091533 0.000180968 20 8 0.000392538 0.000035430 -0.000385967 21 6 0.000052758 0.000019307 0.000008000 22 1 -0.000005574 0.000019062 -0.000005754 23 1 0.000000346 -0.000019155 0.000014197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696751 RMS 0.000204973 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= -0.0000226975 Current lowest Hessian eigenvalue = 0.0000163059 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 11 Maximum DWI gradient std dev = 0.143695516 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26342 NET REACTION COORDINATE UP TO THIS POINT = 15.53895 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481836 -0.723594 -0.657139 2 6 0 -2.617150 0.733357 -0.553201 3 6 0 -1.960941 1.425505 0.390972 4 6 0 1.455502 0.657288 -1.259804 5 6 0 1.416750 -0.671510 -1.214956 6 6 0 -1.815780 -1.425749 0.272285 7 1 0 -2.054590 2.508885 0.443429 8 1 0 -3.258665 1.245526 -1.267182 9 1 0 -2.945333 -1.227481 -1.502868 10 1 0 0.979222 1.379200 -1.903191 11 1 0 0.901700 -1.404370 -1.814198 12 1 0 -1.743649 -2.509538 0.198320 13 6 0 -1.218086 -0.772054 1.497048 14 1 0 -1.877715 -0.995550 2.352232 15 1 0 -0.257273 -1.245550 1.734598 16 6 0 -1.018537 0.760854 1.367478 17 1 0 -1.121594 1.227134 2.356205 18 1 0 0.010775 0.981794 1.049472 19 8 0 2.126741 -1.139247 -0.113028 20 8 0 2.186803 1.152956 -0.181095 21 6 0 2.873544 0.001372 0.305843 22 1 0 2.924535 0.033034 1.395721 23 1 0 3.881921 -0.037629 -0.143053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466909 0.000000 3 C 2.447141 1.342066 0.000000 4 C 4.215765 4.134195 3.871344 0.000000 5 C 3.938635 4.322490 4.287805 1.330119 0.000000 6 C 1.341820 2.446500 2.857413 4.169847 3.637308 7 H 3.441324 2.112402 1.088684 4.318583 4.991528 8 H 2.202963 1.087946 2.113280 4.750731 5.053440 9 H 1.088112 2.203284 3.404995 4.793619 4.406786 10 H 4.237135 3.895314 3.729595 1.077936 2.206924 11 H 3.640132 4.306077 4.589737 2.205557 1.077706 12 H 2.113368 3.441534 3.945744 4.731751 3.919670 13 C 2.497986 2.902958 2.569923 4.097722 3.782517 14 H 3.081435 3.460842 3.116886 5.185462 4.866552 15 H 3.307798 3.836550 3.441272 3.939649 3.439730 16 C 2.905840 2.499065 1.511109 3.610292 3.827696 17 H 3.838729 3.308345 2.146158 4.476792 4.775063 18 H 3.469003 3.088085 2.125598 2.743227 3.136529 19 O 4.659165 5.119073 4.851919 2.234546 1.391801 20 O 5.054133 4.836579 4.195870 1.394311 2.233949 21 C 5.489354 5.605486 5.040599 2.211859 2.210848 22 H 5.832287 5.915997 5.178453 3.098317 3.096035 23 H 6.421233 6.557481 6.046898 2.759991 2.761856 6 7 8 9 10 6 C 0.000000 7 H 3.945588 0.000000 8 H 3.404054 2.443780 0.000000 9 H 2.113378 4.306033 2.503894 0.000000 10 H 4.518016 3.998352 4.287430 4.728338 0.000000 11 H 3.426160 5.399082 4.962843 3.863662 2.786071 12 H 1.088701 5.034017 4.306213 2.445763 5.191594 13 C 1.511490 3.546042 3.984414 3.491460 4.584504 14 H 2.124874 3.994481 4.475444 4.006919 5.648907 15 H 2.144709 4.358124 4.921838 4.207990 4.653143 16 C 2.572213 2.232238 3.492064 3.988095 3.882096 17 H 3.444185 2.484367 4.206702 4.923779 4.751737 18 H 3.120351 2.639133 4.015678 4.487083 3.132736 19 O 3.971653 5.576921 6.001817 5.259789 3.296068 20 O 4.782881 4.496442 5.553492 5.809681 2.115432 21 C 4.901792 5.531098 6.451845 6.216176 3.219735 22 H 5.085347 5.641665 6.840552 6.666789 4.059462 23 H 5.879046 6.486205 7.341533 7.062311 3.678471 11 12 13 14 15 11 H 0.000000 12 H 3.502784 0.000000 13 C 3.982169 2.231986 0.000000 14 H 5.025080 2.636185 1.102906 0.000000 15 H 3.736629 2.483371 1.097174 1.752086 0.000000 16 C 4.300996 3.547982 1.551262 2.189265 2.177144 17 H 5.330178 4.359602 2.178122 2.347778 2.692139 18 H 3.832510 3.998983 2.187786 3.028774 2.345700 19 O 2.113054 4.117591 3.730288 4.704661 3.018037 20 O 3.295213 5.385747 4.256184 5.249204 3.923802 21 C 3.218517 5.256871 4.331119 5.268399 3.660351 22 H 4.057287 5.448888 4.221344 5.003450 3.445797 23 H 3.680003 6.154177 5.407345 6.349604 4.702932 16 17 18 19 20 16 C 0.000000 17 H 1.098007 0.000000 18 H 1.099740 1.746426 0.000000 19 O 3.961699 4.716837 3.213649 0.000000 20 O 3.581345 4.169998 2.505731 2.294000 0.000000 21 C 4.105140 4.654847 3.116032 1.426247 1.426487 22 H 4.009781 4.326611 3.083834 2.070518 2.069982 23 H 5.189775 5.734202 4.176973 2.072467 2.071802 21 22 23 21 C 0.000000 22 H 1.091530 0.000000 23 H 1.104470 1.813672 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8448417 0.6696753 0.6424449 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.5308481649 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.18D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000244 -0.000068 0.000011 Rot= 1.000000 0.000004 0.000075 0.000021 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530324767 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.66D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.11D-07 9.81D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-10 3.39D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.96D-13 8.28D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.23D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321715 0.000126423 -0.000222260 2 6 -0.000350019 -0.000064345 0.000303565 3 6 -0.000378006 -0.000023175 0.000458029 4 6 0.000408559 -0.000070532 -0.000339627 5 6 0.000171001 -0.000025971 -0.000074576 6 6 0.000301016 0.000004359 -0.000060007 7 1 -0.000064135 -0.000047479 0.000068302 8 1 -0.000042907 -0.000027301 0.000069072 9 1 0.000102138 0.000055309 -0.000002113 10 1 0.000061521 -0.000019544 -0.000039783 11 1 0.000011973 -0.000005180 -0.000000253 12 1 0.000066702 0.000054528 -0.000028889 13 6 -0.000682226 -0.000055069 0.000507979 14 1 0.000019602 0.000139627 -0.000263024 15 1 -0.000356768 0.000091428 0.000074427 16 6 0.000193398 -0.000101850 -0.000042360 17 1 0.000110348 -0.000065373 -0.000168605 18 1 -0.000186571 -0.000123154 -0.000033478 19 8 -0.000136915 0.000099026 0.000171271 20 8 0.000401322 0.000034887 -0.000405337 21 6 0.000039318 0.000022278 0.000016320 22 1 -0.000009036 0.000020153 -0.000006950 23 1 -0.000002032 -0.000019046 0.000018297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682226 RMS 0.000197602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000395 at pt 11 Maximum DWI gradient std dev = 0.137882662 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26339 NET REACTION COORDINATE UP TO THIS POINT = 15.80234 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474438 -0.721787 -0.660998 2 6 0 -2.623968 0.732993 -0.546225 3 6 0 -1.969926 1.424591 0.400185 4 6 0 1.464774 0.656073 -1.267584 5 6 0 1.420708 -0.672357 -1.216865 6 6 0 -1.810371 -1.424988 0.269376 7 1 0 -2.071721 2.506777 0.460222 8 1 0 -3.272623 1.243991 -1.254573 9 1 0 -2.926053 -1.223010 -1.514728 10 1 0 0.994084 1.376992 -1.916210 11 1 0 0.905223 -1.405929 -1.814843 12 1 0 -1.727967 -2.507525 0.189110 13 6 0 -1.233977 -0.770697 1.504130 14 1 0 -1.916811 -0.979259 2.344981 15 1 0 -0.283768 -1.250938 1.768477 16 6 0 -1.017349 0.757505 1.365216 17 1 0 -1.098603 1.228728 2.353438 18 1 0 0.009007 0.964181 1.028429 19 8 0 2.124491 -1.137813 -0.110112 20 8 0 2.193366 1.153700 -0.187904 21 6 0 2.874194 0.001770 0.306312 22 1 0 2.921639 0.038002 1.396217 23 1 0 3.883937 -0.042960 -0.139051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466941 0.000000 3 C 2.446953 1.342300 0.000000 4 C 4.217088 4.152600 3.894770 0.000000 5 C 3.934920 4.334071 4.302144 1.330128 0.000000 6 C 1.342041 2.446227 2.857038 4.173683 3.635277 7 H 3.441357 2.112871 1.088620 4.349393 5.011644 8 H 2.203114 1.087948 2.113732 4.773756 5.069633 9 H 1.088134 2.203452 3.404535 4.782404 4.391614 10 H 4.243946 3.921976 3.762088 1.077956 2.207017 11 H 3.636140 4.317356 4.602681 2.205547 1.077697 12 H 2.113945 3.441582 3.945203 4.724818 3.906247 13 C 2.495779 2.897777 2.565074 4.123267 3.802741 14 H 3.068085 3.433795 3.092498 5.211531 4.890805 15 H 3.313818 3.843223 3.445839 3.988954 3.486010 16 C 2.901199 2.497085 1.511189 3.619787 3.828286 17 H 3.845030 3.313689 2.147734 4.473325 4.765303 18 H 3.444438 3.076612 2.126698 2.736031 3.116489 19 O 4.650452 5.122301 4.857012 2.234501 1.391712 20 O 5.052688 4.848927 4.213340 1.394341 2.233885 21 C 5.483347 5.611710 5.049627 2.211725 2.210686 22 H 5.824693 5.916912 5.180937 3.098435 3.096061 23 H 6.415775 6.566637 6.059059 2.759454 2.761398 6 7 8 9 10 6 C 0.000000 7 H 3.945060 0.000000 8 H 3.403535 2.444856 0.000000 9 H 2.113899 4.305999 2.504772 0.000000 10 H 4.526903 4.040174 4.319751 4.721088 0.000000 11 H 3.423270 5.417322 4.978993 3.847363 2.786184 12 H 1.088632 5.033378 4.306281 2.447132 5.189548 13 C 1.511603 3.540254 3.978126 3.490159 4.612543 14 H 2.125592 3.965950 4.442731 3.996916 5.673005 15 H 2.146652 4.362193 4.929175 4.214486 4.702749 16 C 2.567689 2.233980 3.490878 3.982421 3.898383 17 H 3.448498 2.482868 4.212403 4.930852 4.757228 18 H 3.097487 2.651771 4.007430 4.457133 3.132362 19 O 3.963536 5.587174 6.009295 5.242919 3.296067 20 O 4.784208 4.521267 5.569827 5.798074 2.115461 21 C 4.897157 5.546245 6.462418 6.201543 3.219574 22 H 5.079569 5.648414 6.844704 6.652762 4.059622 23 H 5.873837 6.506163 7.356425 7.047054 3.677745 11 12 13 14 15 11 H 0.000000 12 H 3.487554 0.000000 13 C 3.999409 2.233802 0.000000 14 H 5.044805 2.649346 1.103082 0.000000 15 H 3.778611 2.481758 1.097000 1.752996 0.000000 16 C 4.299942 3.542404 1.549719 2.187538 2.175915 17 H 5.322715 4.363484 2.176546 2.354728 2.674860 18 H 3.808519 3.971685 2.186574 3.036288 2.353751 19 O 2.112962 4.099643 3.744310 4.731251 3.056404 20 O 3.295139 5.378062 4.279365 5.278123 3.968111 21 C 3.218347 5.243108 4.348396 5.298332 3.698639 22 H 4.057310 5.436510 4.234948 5.034438 3.474849 23 H 3.679497 6.138016 5.424269 6.379323 4.740005 16 17 18 19 20 16 C 0.000000 17 H 1.097832 0.000000 18 H 1.099794 1.747122 0.000000 19 O 3.954742 4.696587 3.192166 0.000000 20 O 3.588571 4.159460 2.507351 2.293867 0.000000 21 C 4.103233 4.634573 3.107569 1.426223 1.426436 22 H 4.004281 4.300749 3.078392 2.070510 2.069928 23 H 5.189044 5.714490 4.170423 2.072485 2.071814 21 22 23 21 C 0.000000 22 H 1.091538 0.000000 23 H 1.104505 1.813731 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8444942 0.6677216 0.6411721 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.2998589127 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.21D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000257 -0.000075 0.000031 Rot= 1.000000 -0.000002 0.000085 0.000019 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530463157 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.04D-07 9.78D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.75D-10 3.44D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-13 8.32D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.29D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294460 0.000121817 -0.000196460 2 6 -0.000302813 -0.000058776 0.000272428 3 6 -0.000360346 -0.000026019 0.000426668 4 6 0.000427444 -0.000072219 -0.000356652 5 6 0.000191542 -0.000023272 -0.000097339 6 6 0.000247092 0.000006377 -0.000031794 7 1 -0.000058598 -0.000047267 0.000063232 8 1 -0.000036416 -0.000024391 0.000059200 9 1 0.000096786 0.000055826 0.000005344 10 1 0.000066991 -0.000023447 -0.000039026 11 1 0.000014996 -0.000005420 -0.000003620 12 1 0.000058711 0.000053069 -0.000021668 13 6 -0.000636731 -0.000062165 0.000459060 14 1 0.000026656 0.000116719 -0.000233767 15 1 -0.000317478 0.000083592 0.000052564 16 6 0.000103149 -0.000101440 0.000011946 17 1 0.000082577 -0.000055930 -0.000135710 18 1 -0.000161165 -0.000101992 -0.000018770 19 8 -0.000147168 0.000105056 0.000157264 20 8 0.000402507 0.000032450 -0.000412206 21 6 0.000025476 0.000024730 0.000025611 22 1 -0.000012201 0.000020903 -0.000008887 23 1 -0.000005471 -0.000018204 0.000022584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636731 RMS 0.000185205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000266 at pt 19 Maximum DWI gradient std dev = 0.132305560 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26334 NET REACTION COORDINATE UP TO THIS POINT = 16.06568 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467171 -0.719819 -0.664606 2 6 0 -2.630409 0.732659 -0.539453 3 6 0 -1.979176 1.423587 0.409681 4 6 0 1.475405 0.654725 -1.276492 5 6 0 1.425507 -0.673257 -1.219493 6 6 0 -1.805669 -1.424175 0.267017 7 1 0 -2.088932 2.504487 0.477232 8 1 0 -3.285417 1.242475 -1.242789 9 1 0 -2.906910 -1.218207 -1.526181 10 1 0 1.011341 1.374513 -1.931158 11 1 0 0.909887 -1.407599 -1.816395 12 1 0 -1.713299 -2.505375 0.180749 13 6 0 -1.249679 -0.769626 1.511077 14 1 0 -1.953407 -0.964833 2.337954 15 1 0 -0.309711 -1.255627 1.799657 16 6 0 -1.017816 0.754150 1.364447 17 1 0 -1.079922 1.229314 2.351984 18 1 0 0.005609 0.947991 1.011244 19 8 0 2.121861 -1.136185 -0.107075 20 8 0 2.200561 1.154502 -0.195484 21 6 0 2.874552 0.002230 0.307086 22 1 0 2.917516 0.043493 1.397006 23 1 0 3.886001 -0.048824 -0.133799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466970 0.000000 3 C 2.446716 1.342513 0.000000 4 C 4.219915 4.172171 3.920263 0.000000 5 C 3.932303 4.346206 4.317734 1.330140 0.000000 6 C 1.342246 2.445919 2.856607 4.179676 3.635118 7 H 3.441367 2.113344 1.088556 4.381971 5.032714 8 H 2.203274 1.087948 2.114172 4.797084 5.085604 9 H 1.088150 2.203625 3.404016 4.772306 4.377313 10 H 4.253284 3.951096 3.798043 1.077979 2.207116 11 H 3.633756 4.329547 4.617111 2.205558 1.077690 12 H 2.114512 3.441604 3.944596 4.719917 3.894796 13 C 2.493665 2.892740 2.560356 4.150350 3.823862 14 H 3.056036 3.408707 3.069763 5.238697 4.915029 15 H 3.318783 3.848423 3.449251 4.037174 3.530638 16 C 2.896597 2.495146 1.511270 3.633263 3.831979 17 H 3.850117 3.318296 2.149172 4.475007 4.759453 18 H 3.421214 3.065880 2.127778 2.734967 3.101732 19 O 4.641489 5.124802 4.861890 2.234457 1.391649 20 O 5.051819 4.861536 4.231883 1.394348 2.233832 21 C 5.477184 5.617361 5.058603 2.211579 2.210533 22 H 5.816163 5.916443 5.182381 3.098529 3.096109 23 H 6.410521 6.575626 6.071546 2.758931 2.760920 6 7 8 9 10 6 C 0.000000 7 H 3.944466 0.000000 8 H 3.402968 2.445960 0.000000 9 H 2.114406 4.305949 2.505701 0.000000 10 H 4.538741 4.085202 4.353551 4.715813 0.000000 11 H 3.422736 5.436732 4.995246 3.832497 2.786326 12 H 1.088562 5.032665 4.306320 2.448493 5.190120 13 C 1.511702 3.534544 3.971971 3.488921 4.643116 14 H 2.126407 3.939141 4.412276 3.988095 5.699789 15 H 2.148322 4.364962 4.934756 4.219958 4.752031 16 C 2.563233 2.235648 3.489722 3.976757 3.919610 17 H 3.451783 2.481706 4.217437 4.936437 4.768623 18 H 3.076000 2.663635 3.999779 4.428736 3.138654 19 O 3.955803 5.597025 6.015524 5.225814 3.296080 20 O 4.786790 4.546951 5.585744 5.786775 2.115470 21 C 4.892924 5.561153 6.471904 6.186731 3.219387 22 H 5.073402 5.653937 6.847077 6.637835 4.059778 23 H 5.869186 6.526299 7.370654 7.032057 3.676963 11 12 13 14 15 11 H 0.000000 12 H 3.474881 0.000000 13 C 4.017811 2.235517 0.000000 14 H 5.064890 2.661664 1.103207 0.000000 15 H 3.819208 2.480482 1.096821 1.753871 0.000000 16 C 4.301971 3.536854 1.548274 2.185852 2.174862 17 H 5.318650 4.366157 2.175248 2.361663 2.659553 18 H 3.789732 3.945897 2.185358 3.042499 2.361558 19 O 2.112894 4.082398 3.757668 4.755559 3.092319 20 O 3.295080 5.371643 4.303345 5.307103 4.011331 21 C 3.218183 5.229954 4.365162 5.326240 3.734903 22 H 4.057363 5.424063 4.247316 5.062411 3.502119 23 H 3.678947 6.122560 5.440624 6.406819 4.774790 16 17 18 19 20 16 C 0.000000 17 H 1.097665 0.000000 18 H 1.099875 1.747885 0.000000 19 O 3.949217 4.679100 3.173792 0.000000 20 O 3.598836 4.154126 2.513296 2.293743 0.000000 21 C 4.102917 4.617923 3.101797 1.426205 1.426384 22 H 3.999117 4.277577 3.073457 2.070500 2.069877 23 H 5.190080 5.698521 4.166798 2.072500 2.071836 21 22 23 21 C 0.000000 22 H 1.091547 0.000000 23 H 1.104543 1.813795 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8435436 0.6655163 0.6397452 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.0155519182 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.24D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000263 -0.000084 0.000056 Rot= 1.000000 -0.000010 0.000095 0.000017 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530587869 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.98D-07 9.74D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.66D-10 3.46D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-13 8.34D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.29D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249796 0.000112768 -0.000162748 2 6 -0.000252309 -0.000049145 0.000233524 3 6 -0.000335142 -0.000026903 0.000382574 4 6 0.000433969 -0.000073215 -0.000360559 5 6 0.000205110 -0.000018864 -0.000112087 6 6 0.000187857 0.000007858 -0.000009617 7 1 -0.000051735 -0.000045699 0.000055786 8 1 -0.000029506 -0.000020306 0.000047641 9 1 0.000086512 0.000053882 0.000012686 10 1 0.000071248 -0.000028496 -0.000035076 11 1 0.000017378 -0.000005556 -0.000006267 12 1 0.000048237 0.000049318 -0.000014530 13 6 -0.000561482 -0.000068302 0.000388406 14 1 0.000029403 0.000089635 -0.000193943 15 1 -0.000265719 0.000069152 0.000034814 16 6 0.000016970 -0.000092096 0.000061859 17 1 0.000055284 -0.000045121 -0.000100459 18 1 -0.000131698 -0.000078599 -0.000006819 19 8 -0.000155106 0.000110481 0.000139207 20 8 0.000395277 0.000027830 -0.000404921 21 6 0.000011002 0.000026507 0.000035397 22 1 -0.000014886 0.000021403 -0.000011934 23 1 -0.000010459 -0.000016531 0.000027065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561482 RMS 0.000168371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000272 at pt 11 Maximum DWI gradient std dev = 0.124411111 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26327 NET REACTION COORDINATE UP TO THIS POINT = 16.32895 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460371 -0.717715 -0.667834 2 6 0 -2.636477 0.732411 -0.532979 3 6 0 -1.988702 1.422516 0.419373 4 6 0 1.487522 0.653227 -1.286568 5 6 0 1.431196 -0.674207 -1.222850 6 6 0 -1.801816 -1.423338 0.265184 7 1 0 -2.106056 2.502075 0.494192 8 1 0 -3.296869 1.241118 -1.232067 9 1 0 -2.888631 -1.213182 -1.536852 10 1 0 1.031200 1.371719 -1.948108 11 1 0 0.915769 -1.409380 -1.818888 12 1 0 -1.700092 -2.503167 0.173308 13 6 0 -1.264787 -0.768988 1.517741 14 1 0 -1.986704 -0.952967 2.331514 15 1 0 -0.334246 -1.259716 1.827443 16 6 0 -1.020027 0.750892 1.365299 17 1 0 -1.066054 1.228918 2.352162 18 1 0 0.000675 0.933824 0.998302 19 8 0 2.118797 -1.134338 -0.103893 20 8 0 2.208462 1.155364 -0.203855 21 6 0 2.874551 0.002759 0.308259 22 1 0 2.911964 0.049560 1.398171 23 1 0 3.888082 -0.055263 -0.127047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466992 0.000000 3 C 2.446442 1.342696 0.000000 4 C 4.224710 4.193034 3.947933 0.000000 5 C 3.931186 4.358952 4.334610 1.330155 0.000000 6 C 1.342430 2.445603 2.856148 4.188055 3.637005 7 H 3.441350 2.113797 1.088494 4.416237 5.054617 8 H 2.203433 1.087945 2.114583 4.820683 5.101290 9 H 1.088158 2.203786 3.403467 4.764120 4.364630 10 H 4.265666 3.982859 3.837623 1.078006 2.207218 11 H 3.633407 4.342728 4.633076 2.205587 1.077686 12 H 2.115037 3.441602 3.943961 4.717515 3.885784 13 C 2.491743 2.888111 2.556004 4.178762 3.845535 14 H 3.045618 3.386447 3.049459 5.266937 4.938952 15 H 3.322736 3.852328 3.451703 4.083535 3.572659 16 C 2.892235 2.493334 1.511352 3.650992 3.838999 17 H 3.854072 3.322166 2.150449 4.482469 4.758030 18 H 3.400049 3.056135 2.128755 2.740453 3.092842 19 O 4.632535 5.126549 4.866504 2.234416 1.391610 20 O 5.051900 4.874489 4.251584 1.394332 2.233791 21 C 5.471127 5.622411 5.067473 2.211432 2.210396 22 H 5.806812 5.914459 5.182622 3.098592 3.096169 23 H 6.405790 6.584458 6.084323 2.758466 2.760464 6 7 8 9 10 6 C 0.000000 7 H 3.943840 0.000000 8 H 3.402392 2.447042 0.000000 9 H 2.114868 4.305891 2.506619 0.000000 10 H 4.553788 4.133389 4.388844 4.713377 0.000000 11 H 3.424736 5.457220 5.011568 3.819882 2.786492 12 H 1.088494 5.031920 4.306326 2.449762 5.193756 13 C 1.511778 3.529199 3.966274 3.487795 4.676140 14 H 2.127241 3.915011 4.385163 3.980633 5.729491 15 H 2.149695 4.366686 4.938816 4.224397 4.800383 16 C 2.559048 2.237170 3.488645 3.971366 3.946090 17 H 3.454169 2.480844 4.221775 4.940655 4.786563 18 H 3.056575 2.674295 3.992840 4.402809 3.151994 19 O 3.948537 5.606299 6.020383 5.209023 3.296107 20 O 4.790828 4.573398 5.601182 5.776439 2.115460 21 C 4.889174 5.575626 6.480167 6.172294 3.219190 22 H 5.066834 5.657962 6.847450 6.622370 4.059921 23 H 5.865186 6.546420 7.384118 7.017989 3.676182 11 12 13 14 15 11 H 0.000000 12 H 3.465248 0.000000 13 C 4.037080 2.237044 0.000000 14 H 5.085125 2.672662 1.103286 0.000000 15 H 3.857547 2.479490 1.096647 1.754650 0.000000 16 C 4.307334 3.531605 1.546991 2.184301 2.174033 17 H 5.318449 4.367822 2.174255 2.368257 2.646540 18 H 3.776846 3.922516 2.184211 3.047476 2.368811 19 O 2.112849 4.066257 3.769856 4.776949 3.124612 20 O 3.295042 5.366926 4.327872 5.335969 4.052672 21 C 3.218031 5.217781 4.380931 5.351520 3.768042 22 H 4.057434 5.411817 4.257882 5.086564 3.526522 23 H 3.678397 6.108202 5.455894 6.431446 4.806120 16 17 18 19 20 16 C 0.000000 17 H 1.097509 0.000000 18 H 1.099992 1.748694 0.000000 19 O 3.945229 4.664811 3.158887 0.000000 20 O 3.612337 4.154647 2.523606 2.293636 0.000000 21 C 4.104238 4.605364 3.098742 1.426192 1.426336 22 H 3.994183 4.257418 3.068782 2.070489 2.069832 23 H 5.192929 5.686744 4.166130 2.072512 2.071869 21 22 23 21 C 0.000000 22 H 1.091557 0.000000 23 H 1.104583 1.813859 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8419121 0.6630464 0.6381423 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.6705650216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.26D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000264 -0.000095 0.000086 Rot= 1.000000 -0.000019 0.000102 0.000016 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530697294 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.94D-07 9.68D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.57D-10 3.46D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.98D-13 8.35D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195735 0.000099941 -0.000125507 2 6 -0.000204285 -0.000036939 0.000193961 3 6 -0.000303761 -0.000026759 0.000330483 4 6 0.000426307 -0.000073416 -0.000350021 5 6 0.000210570 -0.000012907 -0.000117574 6 6 0.000131841 0.000008247 0.000003644 7 1 -0.000044237 -0.000042109 0.000046919 8 1 -0.000023315 -0.000015423 0.000036011 9 1 0.000072503 0.000049058 0.000017596 10 1 0.000073548 -0.000034368 -0.000027666 11 1 0.000018849 -0.000005588 -0.000007866 12 1 0.000037101 0.000043257 -0.000008778 13 6 -0.000470627 -0.000071085 0.000307718 14 1 0.000026107 0.000062614 -0.000148931 15 1 -0.000208742 0.000051501 0.000022979 16 6 -0.000052659 -0.000078303 0.000097539 17 1 0.000032052 -0.000033575 -0.000065974 18 1 -0.000100394 -0.000056531 0.000001034 19 8 -0.000159064 0.000115032 0.000117401 20 8 0.000379029 0.000021289 -0.000382712 21 6 -0.000002624 0.000028286 0.000044575 22 1 -0.000016901 0.000021633 -0.000016361 23 1 -0.000017032 -0.000013854 0.000031532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470627 RMS 0.000149428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000200 at pt 9 Maximum DWI gradient std dev = 0.113094192 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26323 NET REACTION COORDINATE UP TO THIS POINT = 16.59218 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454378 -0.715530 -0.670567 2 6 0 -2.642210 0.732288 -0.526865 3 6 0 -1.998402 1.421403 0.429095 4 6 0 1.501086 0.651586 -1.297692 5 6 0 1.437755 -0.675187 -1.226876 6 6 0 -1.798900 -1.422520 0.263806 7 1 0 -2.122799 2.499618 0.510747 8 1 0 -3.306938 1.240041 -1.222524 9 1 0 -2.871957 -1.208079 -1.546415 10 1 0 1.053552 1.368604 -1.966839 11 1 0 0.922858 -1.411245 -1.822280 12 1 0 -1.688694 -2.501002 0.166778 13 6 0 -1.278941 -0.768877 1.523970 14 1 0 -2.016188 -0.944036 2.325928 15 1 0 -0.356679 -1.263334 1.851433 16 6 0 -1.023848 0.747808 1.367679 17 1 0 -1.056975 1.227637 2.354034 18 1 0 -0.005517 0.921998 0.989535 19 8 0 2.115301 -1.132259 -0.100578 20 8 0 2.217032 1.156282 -0.212904 21 6 0 2.874128 0.003376 0.309924 22 1 0 2.904852 0.056191 1.399782 23 1 0 3.890123 -0.062198 -0.118615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467007 0.000000 3 C 2.446151 1.342843 0.000000 4 C 4.231783 4.215162 3.977540 0.000000 5 C 3.931897 4.372313 4.352598 1.330170 0.000000 6 C 1.342587 2.445308 2.855700 4.198821 3.640958 7 H 3.441312 2.114210 1.088434 4.451765 5.077033 8 H 2.203582 1.087942 2.114948 4.844483 5.116662 9 H 1.088157 2.203926 3.402927 4.758542 4.354274 10 H 4.281298 4.017099 3.880427 1.078035 2.207315 11 H 3.635407 4.356896 4.650413 2.205632 1.077686 12 H 2.115498 3.441584 3.943348 4.717858 3.879505 13 C 2.490079 2.884081 2.552195 4.208092 3.867347 14 H 3.036974 3.367550 3.032094 5.296022 4.962300 15 H 3.325796 3.855187 3.453421 4.127372 3.611357 16 C 2.888291 2.491714 1.511432 3.672704 3.849172 17 H 3.857052 3.325345 2.151562 4.495622 4.761023 18 H 3.381473 3.047558 2.129575 2.752159 3.089743 19 O 4.623908 5.127589 4.870760 2.234378 1.391593 20 O 5.053237 4.887798 4.272275 1.394296 2.233761 21 C 5.465452 5.626857 5.076077 2.211301 2.210287 22 H 5.796831 5.910920 5.181500 3.098616 3.096226 23 H 6.401890 6.593122 6.097195 2.758117 2.760092 6 7 8 9 10 6 C 0.000000 7 H 3.943229 0.000000 8 H 3.401851 2.448050 0.000000 9 H 2.115263 4.305830 2.507470 0.000000 10 H 4.571940 4.184117 4.425427 4.714412 0.000000 11 H 3.429263 5.478494 5.027942 3.810249 2.786672 12 H 1.088432 5.031199 4.306307 2.450876 5.200585 13 C 1.511827 3.524454 3.961282 3.486813 4.711167 14 H 2.128030 3.894226 4.362080 3.974557 5.761897 15 H 2.150791 4.367657 4.941673 4.227890 4.847170 16 C 2.555302 2.238496 3.487685 3.966478 3.977435 17 H 3.455841 2.480247 4.225429 4.943721 4.810836 18 H 3.039683 2.683469 3.986695 4.380040 3.171944 19 O 3.941827 5.614779 6.023890 5.193163 3.296143 20 O 4.796371 4.600256 5.616100 5.767691 2.115432 21 C 4.885949 5.589350 6.487165 6.158824 3.219005 22 H 5.059873 5.660211 6.845752 6.606813 4.060033 23 H 5.861886 6.566143 7.396765 7.005525 3.675495 11 12 13 14 15 11 H 0.000000 12 H 3.458919 0.000000 13 C 4.056839 2.238332 0.000000 14 H 5.105282 2.682038 1.103336 0.000000 15 H 3.892976 2.478739 1.096489 1.755297 0.000000 16 C 4.315902 3.526890 1.545908 2.182960 2.173437 17 H 5.322127 4.368742 2.173555 2.374245 2.635898 18 H 3.769908 3.902172 2.183183 3.051365 2.375260 19 O 2.112821 4.051582 3.780487 4.795056 3.152493 20 O 3.295022 5.364194 4.352561 5.364434 4.091456 21 C 3.217903 5.206894 4.395255 5.373737 3.797225 22 H 4.057505 5.400019 4.266179 5.106353 3.547213 23 H 3.677916 6.095278 5.469616 6.452747 4.833130 16 17 18 19 20 16 C 0.000000 17 H 1.097374 0.000000 18 H 1.100152 1.749525 0.000000 19 O 3.942675 4.653769 3.147410 0.000000 20 O 3.628828 4.160935 2.537808 2.293553 0.000000 21 C 4.106975 4.596822 3.098079 1.426182 1.426295 22 H 3.989242 4.240160 3.064013 2.070479 2.069795 23 H 5.197335 5.679036 4.168051 2.072523 2.071912 21 22 23 21 C 0.000000 22 H 1.091569 0.000000 23 H 1.104623 1.813919 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8396231 0.6603351 0.6363649 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.2662450596 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.28D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000260 -0.000107 0.000119 Rot= 1.000000 -0.000028 0.000108 0.000016 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530791624 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-07 9.60D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.49D-10 3.45D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.91D-13 8.35D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.22D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141217 0.000085017 -0.000090275 2 6 -0.000163738 -0.000024704 0.000159268 3 6 -0.000268046 -0.000026106 0.000276463 4 6 0.000404822 -0.000072255 -0.000325358 5 6 0.000206968 -0.000006467 -0.000113739 6 6 0.000083792 0.000007401 0.000008979 7 1 -0.000036841 -0.000036727 0.000037956 8 1 -0.000018437 -0.000010655 0.000026099 9 1 0.000057053 0.000042055 0.000019119 10 1 0.000073927 -0.000040209 -0.000017907 11 1 0.000019371 -0.000005546 -0.000008379 12 1 0.000026929 0.000035781 -0.000004963 13 6 -0.000378651 -0.000069393 0.000230922 14 1 0.000018693 0.000039897 -0.000106300 15 1 -0.000152565 0.000034935 0.000014602 16 6 -0.000096484 -0.000064607 0.000113776 17 1 0.000015463 -0.000023341 -0.000037597 18 1 -0.000071920 -0.000038326 0.000005158 19 8 -0.000158775 0.000117771 0.000094149 20 8 0.000353823 0.000013571 -0.000347163 21 6 -0.000013874 0.000030702 0.000051768 22 1 -0.000017999 0.000021518 -0.000022028 23 1 -0.000024729 -0.000010313 0.000035449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404822 RMS 0.000130286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000110 at pt 9 Maximum DWI gradient std dev = 0.098855335 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26324 NET REACTION COORDINATE UP TO THIS POINT = 16.85542 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449486 -0.713323 -0.672745 2 6 0 -2.647752 0.732300 -0.521074 3 6 0 -2.008163 1.420264 0.438697 4 6 0 1.515972 0.649817 -1.309652 5 6 0 1.445092 -0.676172 -1.231431 6 6 0 -1.796932 -1.421766 0.262761 7 1 0 -2.138951 2.497170 0.526666 8 1 0 -3.315886 1.239303 -1.214006 9 1 0 -2.857497 -1.203026 -1.554667 10 1 0 1.078177 1.365175 -1.987018 11 1 0 0.931051 -1.413161 -1.826431 12 1 0 -1.679251 -2.498969 0.161027 13 6 0 -1.291814 -0.769318 1.529595 14 1 0 -2.041534 -0.938069 2.321345 15 1 0 -0.376441 -1.266583 1.871376 16 6 0 -1.028913 0.744923 1.371239 17 1 0 -1.051993 1.225606 2.357342 18 1 0 -0.012578 0.912514 0.984277 19 8 0 2.111361 -1.129936 -0.097098 20 8 0 2.226178 1.157252 -0.222439 21 6 0 2.873227 0.004104 0.312164 22 1 0 2.896155 0.063364 1.401895 23 1 0 3.892029 -0.069519 -0.108427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467018 0.000000 3 C 2.445866 1.342955 0.000000 4 C 4.241304 4.238544 4.008721 0.000000 5 C 3.934621 4.386316 4.371423 1.330184 0.000000 6 C 1.342717 2.445055 2.855295 4.211802 3.646812 7 H 3.441262 2.114569 1.088380 4.488122 5.099644 8 H 2.203716 1.087938 2.115257 4.868623 5.131886 9 H 1.088149 2.204041 3.402428 4.756080 4.346761 10 H 4.300218 4.053649 3.925892 1.078065 2.207404 11 H 3.639889 4.372046 4.668841 2.205690 1.077689 12 H 2.115885 3.441563 3.942800 4.720932 3.875957 13 C 2.488702 2.880741 2.549015 4.237798 3.888778 14 H 3.030101 3.352161 3.017815 5.325539 4.984713 15 H 3.328087 3.857228 3.454596 4.168064 3.646091 16 C 2.884853 2.490311 1.511506 3.697657 3.861879 17 H 3.859256 3.327924 2.152522 4.513626 4.767754 18 H 3.365648 3.040181 2.130218 2.769041 3.091616 19 O 4.615871 5.128044 4.874533 2.234345 1.391592 20 O 5.056051 4.901526 4.293707 1.394243 2.233742 21 C 5.460405 5.630787 5.084240 2.211193 2.210211 22 H 5.786472 5.905946 5.178926 3.098600 3.096273 23 H 6.399043 6.601661 6.109916 2.757904 2.759832 6 7 8 9 10 6 C 0.000000 7 H 3.942675 0.000000 8 H 3.401375 2.448947 0.000000 9 H 2.115583 4.305776 2.508215 0.000000 10 H 4.592908 4.236736 4.463315 4.719334 0.000000 11 H 3.436086 5.500242 5.044512 3.804091 2.786859 12 H 1.088377 5.030549 4.306271 2.451803 5.210481 13 C 1.511854 3.520433 3.957116 3.485991 4.747576 14 H 2.128747 3.877013 4.343228 3.969820 5.796509 15 H 2.151633 4.368126 4.943621 4.230538 4.891755 16 C 2.552082 2.239611 3.486854 3.962216 4.012784 17 H 3.456991 2.479865 4.228466 4.945899 4.840513 18 H 3.025454 2.691098 3.981342 4.360655 3.197381 19 O 3.935660 5.622289 6.026258 5.178745 3.296186 20 O 4.803350 4.627190 5.630666 5.761032 2.115390 21 C 4.883230 5.602082 6.493076 6.146822 3.218844 22 H 5.052555 5.660543 6.842166 6.591625 4.060109 23 H 5.859236 6.585132 7.408736 6.995181 3.674944 11 12 13 14 15 11 H 0.000000 12 H 3.455813 0.000000 13 C 4.076588 2.239370 0.000000 14 H 5.125038 2.689728 1.103370 0.000000 15 H 3.924894 2.478182 1.096356 1.755827 0.000000 16 C 4.327110 3.522838 1.545030 2.181871 2.173019 17 H 5.329118 4.369177 2.173108 2.379490 2.627458 18 H 3.768193 3.885069 2.182287 3.054352 2.380715 19 O 2.112804 4.038517 3.789166 4.809596 3.175330 20 O 3.295021 5.363522 4.376935 5.392083 4.127064 21 C 3.217806 5.197429 4.407708 5.392529 3.821796 22 H 4.057567 5.388845 4.271856 5.121428 3.563573 23 H 3.677541 6.083913 5.481338 6.470343 4.855144 16 17 18 19 20 16 C 0.000000 17 H 1.097263 0.000000 18 H 1.100347 1.750347 0.000000 19 O 3.941121 4.645391 3.138804 0.000000 20 O 3.647662 4.172091 2.555012 2.293495 0.000000 21 C 4.110615 4.591532 3.099164 1.426177 1.426262 22 H 3.983921 4.225110 3.058789 2.070470 2.069764 23 H 5.202730 5.674568 4.171852 2.072533 2.071962 21 22 23 21 C 0.000000 22 H 1.091582 0.000000 23 H 1.104661 1.813972 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8368260 0.6574355 0.6344344 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 597.8131395027 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.30D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000248 -0.000118 0.000147 Rot= 1.000000 -0.000036 0.000112 0.000016 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530871851 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.99D-02 1.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.83D-07 9.50D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-10 3.43D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.84D-13 8.35D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090934 0.000070157 -0.000060167 2 6 -0.000133965 -0.000014747 0.000131694 3 6 -0.000230112 -0.000024672 0.000225693 4 6 0.000371920 -0.000070083 -0.000289731 5 6 0.000195104 -0.000000211 -0.000101618 6 6 0.000046652 0.000005721 0.000007994 7 1 -0.000029977 -0.000030847 0.000029937 8 1 -0.000014910 -0.000006954 0.000018993 9 1 0.000041942 0.000034149 0.000017858 10 1 0.000073389 -0.000045780 -0.000006973 11 1 0.000018992 -0.000005394 -0.000007843 12 1 0.000018528 0.000028311 -0.000002924 13 6 -0.000291166 -0.000063285 0.000163264 14 1 0.000010436 0.000022937 -0.000070400 15 1 -0.000103183 0.000020901 0.000009151 16 6 -0.000112895 -0.000052099 0.000111387 17 1 0.000005486 -0.000015905 -0.000018566 18 1 -0.000049919 -0.000024792 0.000006686 19 8 -0.000155517 0.000118906 0.000071656 20 8 0.000321674 0.000005352 -0.000302129 21 6 -0.000022324 0.000033486 0.000056150 22 1 -0.000018036 0.000021103 -0.000028553 23 1 -0.000033053 -0.000006255 0.000038441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371920 RMS 0.000111737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 7 Maximum DWI gradient std dev = 0.086013387 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26328 NET REACTION COORDINATE UP TO THIS POINT = 17.11869 # OF POINTS ALONG THE PATH = 65 # 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 -2.445957 -0.711144 -0.674327 2 6 0 -2.653383 0.732426 -0.515442 3 6 0 -2.017896 1.419097 0.448082 4 6 0 1.532045 0.647930 -1.322220 5 6 0 1.453068 -0.677140 -1.236328 6 6 0 -1.795833 -1.421106 0.261869 7 1 0 -2.154420 2.494752 0.541880 8 1 0 -3.324299 1.238892 -1.206071 9 1 0 -2.845771 -1.198109 -1.561491 10 1 0 1.104912 1.361434 -2.008343 11 1 0 0.940179 -1.415096 -1.831136 12 1 0 -1.671677 -2.497116 0.155788 13 6 0 -1.303083 -0.770280 1.534408 14 1 0 -2.062536 -0.934818 2.317759 15 1 0 -0.393099 -1.269547 1.887154 16 6 0 -1.034690 0.742227 1.375445 17 1 0 -1.049939 1.222959 2.361581 18 1 0 -0.020077 0.905163 0.981423 19 8 0 2.106912 -1.127348 -0.093366 20 8 0 2.235794 1.158271 -0.232253 21 6 0 2.871788 0.004967 0.315059 22 1 0 2.885909 0.071069 1.404559 23 1 0 3.893672 -0.077148 -0.096478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467026 0.000000 3 C 2.445601 1.343033 0.000000 4 C 4.253393 4.263314 4.041133 0.000000 5 C 3.939467 4.401079 4.390790 1.330197 0.000000 6 C 1.342821 2.444853 2.854950 4.226704 3.654235 7 H 3.441210 2.114872 1.088334 4.525002 5.122196 8 H 2.203833 1.087936 2.115511 4.893548 5.147361 9 H 1.088139 2.204132 3.401989 4.757140 4.342482 10 H 4.322483 4.092578 3.973573 1.078098 2.207488 11 H 3.646872 4.388234 4.688037 2.205760 1.077697 12 H 2.116198 3.441546 3.942338 4.726485 3.874833 13 C 2.487603 2.878076 2.546455 4.267271 3.909222 14 H 3.024834 3.340035 3.006426 5.354956 5.005736 15 H 3.329748 3.858659 3.455387 4.205114 3.676332 16 C 2.881931 2.489120 1.511572 3.724838 3.876196 17 H 3.860875 3.330002 2.153343 4.535161 4.777066 18 H 3.352440 3.033932 2.130695 2.789628 3.097137 19 O 4.608618 5.128091 4.877663 2.234316 1.391604 20 O 5.060528 4.915852 4.315643 1.394181 2.233733 21 C 5.456200 5.634399 5.091804 2.211108 2.210168 22 H 5.776021 5.899793 5.174875 3.098555 3.096310 23 H 6.397403 6.610210 6.122249 2.757801 2.759674 6 7 8 9 10 6 C 0.000000 7 H 3.942199 0.000000 8 H 3.400977 2.449721 0.000000 9 H 2.115830 4.305735 2.508842 0.000000 10 H 4.616353 4.290839 4.502952 4.728513 0.000000 11 H 3.444774 5.522197 5.061634 3.801737 2.787052 12 H 1.088331 5.029995 4.306226 2.452542 5.223153 13 C 1.511864 3.517147 3.953772 3.485328 4.784740 14 H 2.129387 3.863177 4.328330 3.966278 5.832723 15 H 2.152252 4.368290 4.944921 4.232476 4.933660 16 C 2.549392 2.240529 3.486146 3.958599 4.051091 17 H 3.457778 2.479646 4.230970 4.947431 4.874299 18 H 3.013735 2.697297 3.976731 4.344504 3.226839 19 O 3.929874 5.628685 6.027874 5.166184 3.296237 20 O 4.811587 4.653971 5.645304 5.756883 2.115340 21 C 4.880902 5.613666 6.498300 6.136718 3.218703 22 H 5.044902 5.658919 6.837096 6.577265 4.060159 23 H 5.857056 6.603150 7.420396 6.987339 3.674497 11 12 13 14 15 11 H 0.000000 12 H 3.455493 0.000000 13 C 4.095717 2.240182 0.000000 14 H 5.143957 2.695860 1.103394 0.000000 15 H 3.952784 2.477765 1.096252 1.756269 0.000000 16 C 4.340082 3.519468 1.544339 2.181032 2.172721 17 H 5.338424 4.369329 2.172855 2.383962 2.620897 18 H 3.770436 3.871041 2.181515 3.056626 2.385133 19 O 2.112796 4.026919 3.795420 4.820258 3.192607 20 O 3.295036 5.364771 4.400461 5.418416 4.158999 21 C 3.217740 5.189303 4.417847 5.407546 3.841270 22 H 4.057619 5.378345 4.274621 5.131554 3.575198 23 H 3.677263 6.073960 5.490582 6.483868 4.871655 16 17 18 19 20 16 C 0.000000 17 H 1.097178 0.000000 18 H 1.100564 1.751126 0.000000 19 O 3.939845 4.638579 3.132149 0.000000 20 O 3.667950 4.186670 2.574108 2.293460 0.000000 21 C 4.114431 4.588213 3.101174 1.426179 1.426236 22 H 3.977738 4.211133 3.052787 2.070464 2.069737 23 H 5.208329 5.672003 4.176630 2.072545 2.072017 21 22 23 21 C 0.000000 22 H 1.091594 0.000000 23 H 1.104696 1.814019 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8337715 0.6544158 0.6323836 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 597.3280745381 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.31D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000226 -0.000128 0.000163 Rot= 1.000000 -0.000043 0.000113 0.000014 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530939214 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.97D-02 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.78D-07 9.37D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.36D-10 3.40D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.76D-13 8.34D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.08D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046815 0.000056968 -0.000036096 2 6 -0.000115653 -0.000008483 0.000111187 3 6 -0.000192189 -0.000022172 0.000181621 4 6 0.000332488 -0.000067607 -0.000248348 5 6 0.000177502 0.000005837 -0.000083823 6 6 0.000021379 0.000003768 0.000002557 7 1 -0.000023845 -0.000025561 0.000023399 8 1 -0.000012625 -0.000004732 0.000014768 9 1 0.000028206 0.000026378 0.000014747 10 1 0.000072193 -0.000051462 0.000005025 11 1 0.000017891 -0.000005196 -0.000006481 12 1 0.000012145 0.000021996 -0.000002275 13 6 -0.000210590 -0.000054413 0.000106337 14 1 0.000003894 0.000011391 -0.000043001 15 1 -0.000063778 0.000010367 0.000005617 16 6 -0.000106949 -0.000040854 0.000094975 17 1 0.000000728 -0.000011300 -0.000008384 18 1 -0.000034984 -0.000015516 0.000006536 19 8 -0.000151888 0.000119118 0.000051826 20 8 0.000286305 -0.000003091 -0.000252979 21 6 -0.000028299 0.000036138 0.000057827 22 1 -0.000017115 0.000020498 -0.000035531 23 1 -0.000041630 -0.000002070 0.000040498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332488 RMS 0.000094560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 7 Maximum DWI gradient std dev = 0.081364517 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26330 NET REACTION COORDINATE UP TO THIS POINT = 17.38199 # OF POINTS ALONG THE PATH = 66 # 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 -2.444062 -0.709035 -0.675277 2 6 0 -2.659500 0.732619 -0.509706 3 6 0 -2.027537 1.417893 0.457195 4 6 0 1.549175 0.645922 -1.335167 5 6 0 1.461507 -0.678077 -1.241343 6 6 0 -1.795428 -1.420545 0.260894 7 1 0 -2.169198 2.492354 0.556444 8 1 0 -3.333006 1.238732 -1.198067 9 1 0 -2.837294 -1.193381 -1.566791 10 1 0 1.133625 1.357368 -2.030529 11 1 0 0.950010 -1.417026 -1.836134 12 1 0 -1.665687 -2.495445 0.150687 13 6 0 -1.312348 -0.771696 1.538141 14 1 0 -2.078915 -0.933928 2.315044 15 1 0 -0.406212 -1.272264 1.898619 16 6 0 -1.040553 0.739708 1.379664 17 1 0 -1.049430 1.219818 2.366108 18 1 0 -0.027579 0.899702 0.979652 19 8 0 2.101818 -1.124473 -0.089233 20 8 0 2.245791 1.159330 -0.242149 21 6 0 2.869736 0.005974 0.318697 22 1 0 2.874164 0.079313 1.407828 23 1 0 3.894893 -0.085079 -0.082781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467035 0.000000 3 C 2.445364 1.343084 0.000000 4 C 4.268174 4.289738 4.074478 0.000000 5 C 3.946500 4.416792 4.410391 1.330211 0.000000 6 C 1.342904 2.444700 2.854670 4.243120 3.662732 7 H 3.441160 2.115121 1.088295 4.562215 5.144482 8 H 2.203934 1.087935 2.115712 4.919950 5.163660 9 H 1.088126 2.204204 3.401613 4.762121 4.341790 10 H 4.348169 4.134128 4.023106 1.078131 2.207568 11 H 3.656305 4.405558 4.707644 2.205838 1.077707 12 H 2.116446 3.441537 3.941966 4.734056 3.875554 13 C 2.486750 2.876014 2.544452 4.295795 3.927921 14 H 3.020916 3.330716 2.997550 5.383587 5.024733 15 H 3.330917 3.859649 3.455914 4.237965 3.701459 16 C 2.879493 2.488123 1.511628 3.753105 3.891028 17 H 3.862058 3.331664 2.154037 4.558678 4.787537 18 H 3.341589 3.028714 2.131036 2.812285 3.104768 19 O 4.602290 5.127937 4.879937 2.234292 1.391627 20 O 5.066864 4.931079 4.337888 1.394112 2.233730 21 C 5.453043 5.637971 5.098626 2.211036 2.210149 22 H 5.765791 5.892807 5.169349 3.098493 3.096343 23 H 6.397088 6.618985 6.133977 2.757757 2.759580 6 7 8 9 10 6 C 0.000000 7 H 3.941806 0.000000 8 H 3.400657 2.450372 0.000000 9 H 2.116015 4.305708 2.509355 0.000000 10 H 4.641850 4.346178 4.545092 4.742316 0.000000 11 H 3.454702 5.544109 5.079804 3.803450 2.787251 12 H 1.088295 5.029543 4.306178 2.453113 5.238131 13 C 1.511864 3.514533 3.951166 3.484807 4.821940 14 H 2.129952 3.852303 4.316844 3.963723 5.869792 15 H 2.152685 4.368284 4.945775 4.233846 4.972351 16 C 2.547190 2.241272 3.485550 3.955592 4.091206 17 H 3.458317 2.479539 4.233014 4.948502 4.910709 18 H 3.004239 2.702254 3.972813 4.331266 3.258688 19 O 3.924128 5.633819 6.029226 5.155846 3.296295 20 O 4.820815 4.680474 5.660658 5.755664 2.115286 21 C 4.878736 5.624008 6.503405 6.128924 3.218573 22 H 5.036876 5.655362 6.831097 6.564210 4.060197 23 H 5.855027 6.620043 7.432285 6.982332 3.674096 11 12 13 14 15 11 H 0.000000 12 H 3.457212 0.000000 13 C 4.113447 2.240801 0.000000 14 H 5.161400 2.700655 1.103414 0.000000 15 H 3.976013 2.477442 1.096173 1.756649 0.000000 16 C 4.353757 3.516730 1.543804 2.180411 2.172495 17 H 5.348789 4.369329 2.172736 2.387691 2.615864 18 H 3.775124 3.859741 2.180851 3.058341 2.388577 19 O 2.112798 4.016369 3.798596 4.826530 3.203688 20 O 3.295064 5.367621 4.422515 5.442798 4.186724 21 C 3.217698 5.182219 4.425115 5.418300 3.855112 22 H 4.057670 5.368429 4.274117 5.136408 3.581690 23 H 3.677046 6.065016 5.496743 6.492803 4.882096 16 17 18 19 20 16 C 0.000000 17 H 1.097112 0.000000 18 H 1.100783 1.751831 0.000000 19 O 3.937934 4.631929 3.126361 0.000000 20 O 3.688687 4.202992 2.593919 2.293439 0.000000 21 C 4.117570 4.585322 3.103232 1.426189 1.426214 22 H 3.970129 4.196861 3.045732 2.070461 2.069713 23 H 5.213218 5.669757 4.181429 2.072558 2.072074 21 22 23 21 C 0.000000 22 H 1.091606 0.000000 23 H 1.104727 1.814063 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8307784 0.6513555 0.6302549 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 596.8322599738 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.32D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000192 -0.000138 0.000165 Rot= 1.000000 -0.000049 0.000106 0.000011 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530995178 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638459. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.96D-02 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.73D-07 9.35D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.32D-10 3.36D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.69D-13 8.31D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.01D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009880 0.000046054 -0.000017703 2 6 -0.000107060 -0.000006054 0.000096345 3 6 -0.000156573 -0.000018666 0.000146070 4 6 0.000291491 -0.000066047 -0.000205853 5 6 0.000157023 0.000011734 -0.000063046 6 6 0.000006768 0.000002101 -0.000005879 7 1 -0.000018538 -0.000021372 0.000018466 8 1 -0.000011274 -0.000003958 0.000012892 9 1 0.000016344 0.000019326 0.000010590 10 1 0.000070273 -0.000057388 0.000017836 11 1 0.000016306 -0.000005014 -0.000004613 12 1 0.000007636 0.000017388 -0.000002627 13 6 -0.000138481 -0.000044358 0.000059527 14 1 -0.000000210 0.000003969 -0.000023434 15 1 -0.000034765 0.000003199 0.000003430 16 6 -0.000086853 -0.000030519 0.000070390 17 1 -0.000000531 -0.000008751 -0.000004601 18 1 -0.000025768 -0.000009341 0.000005320 19 8 -0.000149335 0.000119429 0.000034966 20 8 0.000251779 -0.000011819 -0.000204710 21 6 -0.000032346 0.000038224 0.000057423 22 1 -0.000015478 0.000019855 -0.000042666 23 1 -0.000050288 0.000002006 0.000041877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291491 RMS 0.000079679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 31 Maximum DWI gradient std dev = 0.090633096 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26325 NET REACTION COORDINATE UP TO THIS POINT = 17.64524 # OF POINTS ALONG THE PATH = 67 # 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 -2.444056 -0.707028 -0.675574 2 6 0 -2.666523 0.732816 -0.503587 3 6 0 -2.037026 1.416645 0.465981 4 6 0 1.567160 0.643776 -1.348212 5 6 0 1.470167 -0.678981 -1.246207 6 6 0 -1.795469 -1.420064 0.259562 7 1 0 -2.183306 2.489961 0.570435 8 1 0 -3.342903 1.238706 -1.189289 9 1 0 -2.832575 -1.188880 -1.570483 10 1 0 1.164035 1.352952 -2.053191 11 1 0 0.960202 -1.418932 -1.841090 12 1 0 -1.660868 -2.493914 0.145290 13 6 0 -1.319123 -0.773462 1.540466 14 1 0 -2.090260 -0.935029 2.312998 15 1 0 -0.415275 -1.274708 1.905535 16 6 0 -1.045851 0.737389 1.383233 17 1 0 -1.049089 1.216309 2.370236 18 1 0 -0.034660 0.895967 0.977626 19 8 0 2.095930 -1.121301 -0.084533 20 8 0 2.256064 1.160398 -0.251917 21 6 0 2.867002 0.007110 0.323155 22 1 0 2.861019 0.088081 1.411745 23 1 0 3.895525 -0.093331 -0.067399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467045 0.000000 3 C 2.445160 1.343112 0.000000 4 C 4.285671 4.318031 4.108379 0.000000 5 C 3.955699 4.433606 4.429857 1.330225 0.000000 6 C 1.342969 2.444591 2.854448 4.260475 3.671637 7 H 3.441114 2.115320 1.088263 4.599522 5.166260 8 H 2.204021 1.087934 2.115868 4.948526 5.181351 9 H 1.088113 2.204258 3.401300 4.771342 4.344967 10 H 4.377176 4.178399 4.073951 1.078163 2.207644 11 H 3.667998 4.424034 4.727203 2.205923 1.077719 12 H 2.116639 3.441536 3.941675 4.742975 3.877322 13 C 2.486106 2.874459 2.542925 4.322459 3.943933 14 H 3.018066 3.323694 2.990765 5.410527 5.040847 15 H 3.331717 3.860329 3.456265 4.265853 3.720653 16 C 2.877499 2.487305 1.511676 3.781188 3.905176 17 H 3.862915 3.332974 2.154609 4.582510 4.797648 18 H 3.332844 3.024452 2.131279 2.835304 3.112940 19 O 4.597002 5.127799 4.881143 2.234274 1.391658 20 O 5.075224 4.947528 4.360236 1.394041 2.233733 21 C 5.451127 5.641813 5.104574 2.210972 2.210150 22 H 5.756121 5.885398 5.162402 3.098424 3.096379 23 H 6.398187 6.628217 6.144891 2.757733 2.759518 6 7 8 9 10 6 C 0.000000 7 H 3.941492 0.000000 8 H 3.400409 2.450905 0.000000 9 H 2.116152 4.305688 2.509764 0.000000 10 H 4.668737 4.402374 4.590410 4.760967 0.000000 11 H 3.465034 5.565658 5.099470 3.809371 2.787450 12 H 1.088268 5.029184 4.306134 2.453546 5.254690 13 C 1.511859 3.512506 3.949186 3.484410 4.858197 14 H 2.130437 3.843922 4.308162 3.961931 5.906683 15 H 2.152973 4.368198 4.946331 4.234785 5.007028 16 C 2.545421 2.241864 3.485059 3.953142 4.131770 17 H 3.458683 2.479500 4.234655 4.949244 4.948059 18 H 2.996675 2.706160 3.969566 4.320621 3.291133 19 O 3.917990 5.637558 6.030839 5.148085 3.296357 20 O 4.830664 4.706592 5.677432 5.757775 2.115229 21 C 4.876423 5.633055 6.509011 6.123841 3.218448 22 H 5.028410 5.649960 6.824805 6.552963 4.060226 23 H 5.852737 6.635693 7.444985 6.980460 3.673710 11 12 13 14 15 11 H 0.000000 12 H 3.459956 0.000000 13 C 4.128786 2.241264 0.000000 14 H 5.176479 2.704341 1.103432 0.000000 15 H 3.993737 2.477182 1.096113 1.756981 0.000000 16 C 4.366947 3.514551 1.543395 2.179962 2.172317 17 H 5.358825 4.369257 2.172699 2.390725 2.612055 18 H 3.780697 3.850796 2.180281 3.059617 2.391174 19 O 2.112808 4.006297 3.797921 4.827737 3.207812 20 O 3.295099 5.371604 4.442343 5.464443 4.209560 21 C 3.217676 5.175747 4.428857 5.424163 3.862684 22 H 4.057725 5.358924 4.269943 5.135579 3.582614 23 H 3.676863 6.056529 5.499124 6.496489 4.885808 16 17 18 19 20 16 C 0.000000 17 H 1.097064 0.000000 18 H 1.100986 1.752440 0.000000 19 O 3.934445 4.624008 3.120412 0.000000 20 O 3.708813 4.219342 2.613258 2.293428 0.000000 21 C 4.119162 4.581317 3.104520 1.426209 1.426193 22 H 3.960562 4.180974 3.037450 2.070462 2.069687 23 H 5.216477 5.666253 4.185349 2.072573 2.072128 21 22 23 21 C 0.000000 22 H 1.091614 0.000000 23 H 1.104754 1.814106 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8282016 0.6483493 0.6281045 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 596.3504788079 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.33D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000148 -0.000145 0.000151 Rot= 1.000000 -0.000055 0.000092 0.000008 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.531041550 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638459. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.94D-02 1.54D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-07 9.29D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.29D-10 3.31D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.61D-13 8.26D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.93D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018774 0.000037109 -0.000003862 2 6 -0.000104871 -0.000006462 0.000085502 3 6 -0.000125493 -0.000014798 0.000119352 4 6 0.000252524 -0.000066283 -0.000165581 5 6 0.000135929 0.000017287 -0.000041785 6 6 -0.000000178 0.000001537 -0.000016232 7 1 -0.000014084 -0.000018319 0.000015037 8 1 -0.000010210 -0.000004447 0.000012842 9 1 0.000006759 0.000013277 0.000006248 10 1 0.000067505 -0.000062947 0.000030231 11 1 0.000014443 -0.000004885 -0.000002600 12 1 0.000004630 0.000014465 -0.000003639 13 6 -0.000076911 -0.000034629 0.000022431 14 1 -0.000001848 -0.000000553 -0.000010569 15 1 -0.000014775 -0.000000812 0.000001561 16 6 -0.000061115 -0.000020885 0.000043341 17 1 0.000000166 -0.000007417 -0.000004717 18 1 -0.000020628 -0.000005208 0.000003597 19 8 -0.000147588 0.000120042 0.000020910 20 8 0.000221165 -0.000020696 -0.000161003 21 6 -0.000034689 0.000039603 0.000055655 22 1 -0.000013383 0.000019239 -0.000049426 23 1 -0.000058576 0.000005783 0.000042709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252524 RMS 0.000067940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 48 Maximum DWI gradient std dev = 0.113255880 at pt 570 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26313 NET REACTION COORDINATE UP TO THIS POINT = 17.90837 # OF POINTS ALONG THE PATH = 68 # 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 -2.446084 -0.705148 -0.675238 2 6 0 -2.674767 0.732958 -0.496890 3 6 0 -2.046293 1.415362 0.474365 4 6 0 1.585622 0.641468 -1.360974 5 6 0 1.478705 -0.679865 -1.250600 6 6 0 -1.795659 -1.419617 0.257601 7 1 0 -2.196770 2.487566 0.583896 8 1 0 -3.354708 1.238680 -1.179187 9 1 0 -2.831964 -1.184647 -1.572536 10 1 0 1.195532 1.348167 -2.075748 11 1 0 0.970273 -1.420805 -1.845589 12 1 0 -1.656764 -2.492452 0.139197 13 6 0 -1.322916 -0.775450 1.541057 14 1 0 -2.096098 -0.937813 2.311400 15 1 0 -0.419766 -1.276769 1.907615 16 6 0 -1.050021 0.735340 1.385572 17 1 0 -1.047787 1.212576 2.373354 18 1 0 -0.040960 0.893930 0.974229 19 8 0 2.089170 -1.117867 -0.079147 20 8 0 2.266465 1.161423 -0.261316 21 6 0 2.863572 0.008333 0.328439 22 1 0 2.846728 0.097283 1.416297 23 1 0 3.895434 -0.101890 -0.050558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467056 0.000000 3 C 2.444991 1.343127 0.000000 4 C 4.305608 4.348094 4.142244 0.000000 5 C 3.966818 4.451458 4.448718 1.330239 0.000000 6 C 1.343022 2.444517 2.854279 4.277957 3.680131 7 H 3.441075 2.115473 1.088238 4.636495 5.187206 8 H 2.204094 1.087936 2.115987 4.979616 5.200750 9 H 1.088102 2.204299 3.401048 4.784822 4.352048 10 H 4.408957 4.224984 4.125169 1.078191 2.207707 11 H 3.681492 4.443422 4.746124 2.206010 1.077732 12 H 2.116787 3.441541 3.941456 4.752371 3.879197 13 C 2.485641 2.873329 2.541803 4.346151 3.956206 14 H 3.016063 3.318558 2.985735 5.434659 5.053078 15 H 3.332243 3.860786 3.456495 4.287760 3.732935 16 C 2.875923 2.486658 1.511716 3.807747 3.917481 17 H 3.863524 3.333976 2.155063 4.605020 4.805990 18 H 3.326021 3.021099 2.131458 2.857040 3.120269 19 O 4.592841 5.127880 4.881155 2.234256 1.391695 20 O 5.085620 4.965365 4.382418 1.393968 2.233739 21 C 5.450585 5.646189 5.109579 2.210913 2.210168 22 H 5.747371 5.878033 5.154243 3.098348 3.096415 23 H 6.400703 6.638051 6.154812 2.757717 2.759481 6 7 8 9 10 6 C 0.000000 7 H 3.941248 0.000000 8 H 3.400226 2.451326 0.000000 9 H 2.116257 4.305673 2.510079 0.000000 10 H 4.695995 4.458660 4.639019 4.784255 0.000000 11 H 3.474736 5.586405 5.120783 3.819337 2.787638 12 H 1.088249 5.028911 4.306100 2.453871 5.271805 13 C 1.511851 3.510990 3.947736 3.484125 4.892199 14 H 2.130842 3.837660 4.301793 3.960731 5.942020 15 H 2.153145 4.368088 4.946687 4.235403 5.036532 16 C 2.544038 2.242324 3.484670 3.951212 4.171187 17 H 3.458925 2.479501 4.235932 4.949749 4.984514 18 H 2.990823 2.709160 3.966986 4.312331 3.322289 19 O 3.911055 5.639863 6.033176 5.143173 3.296411 20 O 4.840650 4.732177 5.696143 5.763447 2.115167 21 C 4.873653 5.640826 6.515651 6.121768 3.218327 22 H 5.019493 5.642979 6.818881 6.544006 4.060238 23 H 5.849778 6.650019 7.458920 6.981881 3.673354 11 12 13 14 15 11 H 0.000000 12 H 3.462531 0.000000 13 C 4.140600 2.241598 0.000000 14 H 5.188108 2.707099 1.103450 0.000000 15 H 4.004934 2.476964 1.096068 1.757276 0.000000 16 C 4.378464 3.512866 1.543092 2.179651 2.172172 17 H 5.367191 4.369158 2.172709 2.393109 2.609245 18 H 3.785758 3.843915 2.179802 3.060540 2.393039 19 O 2.112822 3.996145 3.792709 4.823236 3.204253 20 O 3.295138 5.376144 4.459112 5.482482 4.226686 21 C 3.217673 5.169446 4.428481 5.424542 3.863366 22 H 4.057779 5.349686 4.261825 5.128758 3.577624 23 H 3.676716 6.047949 5.497099 6.494310 4.882185 16 17 18 19 20 16 C 0.000000 17 H 1.097030 0.000000 18 H 1.101162 1.752937 0.000000 19 O 3.928650 4.613700 3.113580 0.000000 20 O 3.727313 4.234190 2.631032 2.293421 0.000000 21 C 4.118529 4.574998 3.104454 1.426238 1.426171 22 H 3.948760 4.162581 3.028005 2.070468 2.069658 23 H 5.217369 5.660265 4.187725 2.072587 2.072177 21 22 23 21 C 0.000000 22 H 1.091618 0.000000 23 H 1.104774 1.814144 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8263809 0.6455067 0.6260053 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.9092785374 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.34D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000094 -0.000149 0.000121 Rot= 1.000000 -0.000059 0.000071 0.000004 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.531080443 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638459. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.95D-02 1.54D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-02 4.14D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.62D-07 9.18D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-10 3.27D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.54D-13 8.19D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.87D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038322 0.000029146 0.000007110 2 6 -0.000105638 -0.000007999 0.000077852 3 6 -0.000100715 -0.000011749 0.000100293 4 6 0.000217368 -0.000068403 -0.000129870 5 6 0.000115752 0.000022022 -0.000022546 6 6 -0.000002849 0.000003150 -0.000027900 7 1 -0.000010470 -0.000016235 0.000012891 8 1 -0.000008595 -0.000006009 0.000014393 9 1 -0.000000141 0.000008473 0.000002943 10 1 0.000063882 -0.000066766 0.000040002 11 1 0.000012434 -0.000004756 -0.000000804 12 1 0.000002697 0.000012861 -0.000005039 13 6 -0.000027206 -0.000026587 -0.000005523 14 1 -0.000000852 -0.000003066 -0.000003654 15 1 -0.000002727 -0.000001833 -0.000000998 16 6 -0.000036391 -0.000011938 0.000018067 17 1 0.000001637 -0.000006663 -0.000006900 18 1 -0.000018596 -0.000002430 0.000001961 19 8 -0.000145298 0.000120083 0.000010449 20 8 0.000195751 -0.000028981 -0.000124014 21 6 -0.000035404 0.000040182 0.000053213 22 1 -0.000011044 0.000018548 -0.000054641 23 1 -0.000065274 0.000008949 0.000042714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217368 RMS 0.000059549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 41 Maximum DWI gradient std dev = 0.142074678 at pt 565 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26300 NET REACTION COORDINATE UP TO THIS POINT = 18.17137 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001364 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.131299 -0.700667 -0.709249 2 6 0 -2.131343 0.700554 -0.709296 3 6 0 -1.199013 1.360152 0.089841 4 6 0 0.721314 0.700042 -0.941732 5 6 0 0.721316 -0.700107 -0.941672 6 6 0 -1.198931 -1.360145 0.089940 7 1 0 -1.102748 2.441705 0.003804 8 1 0 -2.679948 1.244560 -1.475866 9 1 0 -2.679862 -1.244759 -1.475788 10 1 0 0.495935 1.336542 -1.783286 11 1 0 0.495950 -1.336668 -1.783183 12 1 0 -1.102604 -2.441700 0.003994 13 6 0 -0.814483 -0.778900 1.436476 14 1 0 -1.535791 -1.142760 2.181270 15 1 0 0.157073 -1.182909 1.741869 16 6 0 -0.814471 0.779032 1.436402 17 1 0 -1.535703 1.142976 2.181232 18 1 0 0.157119 1.183061 1.741660 19 8 0 1.792020 -1.147058 -0.168276 20 8 0 1.792013 1.147060 -0.168364 21 6 0 2.379770 0.000025 0.436772 22 1 0 2.175832 0.000066 1.516384 23 1 0 3.463032 0.000021 0.258287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401221 0.000000 3 C 2.398890 1.393889 0.000000 4 C 3.186445 2.862110 2.277618 0.000000 5 C 2.862068 3.186458 2.999392 1.400150 0.000000 6 C 1.393888 2.398885 2.720297 2.999343 2.277548 7 H 3.382434 2.144324 1.089232 2.693442 3.753947 8 H 2.161626 1.088366 2.158233 3.485740 3.954200 9 H 1.088366 2.161626 3.380779 3.954171 3.485676 10 H 3.493728 2.908698 2.526265 1.078953 2.215186 11 H 2.908654 3.493733 3.695126 2.215179 1.078953 12 H 2.144324 3.382432 3.804042 3.753880 2.693345 13 C 2.518781 2.920143 2.556722 3.194028 2.832044 14 H 2.984154 3.479635 3.279034 4.271251 3.878562 15 H 3.387799 3.846100 3.321946 3.326498 2.784395 16 C 2.920165 2.518795 1.516179 2.832031 3.194015 17 H 3.479746 2.984238 2.129423 3.878559 4.271255 18 H 3.846068 3.387780 2.144519 2.784280 3.326396 19 O 3.985517 4.370257 3.911394 2.270776 1.394386 20 O 4.370243 3.985560 3.009703 1.394388 2.270775 21 C 4.706811 4.706840 3.844215 2.267327 2.267325 22 H 4.898555 4.898580 3.908252 2.940735 2.940730 23 H 5.720456 5.720488 4.859320 3.073612 3.073611 6 7 8 9 10 6 C 0.000000 7 H 3.804042 0.000000 8 H 3.380776 2.471870 0.000000 9 H 2.158235 4.273933 2.489319 0.000000 10 H 3.695087 2.640240 3.192053 4.104066 0.000000 11 H 2.526215 4.474959 4.104084 3.191978 2.673209 12 H 1.089232 4.883405 4.273934 2.471875 4.474908 13 C 1.516181 3.536656 4.007004 3.489691 4.069294 14 H 2.129411 4.216311 4.514758 3.833194 5.098290 15 H 2.144535 4.212582 4.929008 4.290145 4.346168 16 C 2.556726 2.213577 3.489703 4.007027 3.520565 17 H 3.279105 2.572030 3.833273 4.514884 4.458971 18 H 3.321889 2.488291 4.290129 4.928970 3.544517 19 O 3.009630 4.613948 5.237187 4.660136 3.233630 20 O 3.911335 3.175750 4.660204 5.237158 2.079349 21 C 3.844145 4.275183 5.550477 5.550428 3.203712 22 H 3.908189 4.358736 5.837887 5.837846 3.936501 23 H 4.859248 5.183910 6.503258 6.503202 3.841610 11 12 13 14 15 11 H 0.000000 12 H 2.640164 0.000000 13 C 3.520588 2.213577 0.000000 14 H 4.458975 2.572047 1.098817 0.000000 15 H 3.544639 2.488282 1.095632 1.749422 0.000000 16 C 4.069290 3.536655 1.557932 2.183671 2.210525 17 H 5.098316 4.216377 2.183672 2.285736 2.910030 18 H 4.346074 4.212514 2.210529 2.910094 2.365971 19 O 2.079345 3.175629 3.082957 4.073661 2.514555 20 O 3.233623 4.613860 3.616442 4.673151 3.427940 21 C 3.203705 4.275072 3.436478 4.436310 2.836016 22 H 3.936496 4.358633 3.091142 3.940085 2.350672 23 H 3.841603 5.183791 4.504662 5.476499 3.811784 16 17 18 19 20 16 C 0.000000 17 H 1.098818 0.000000 18 H 1.095632 1.749422 0.000000 19 O 3.616436 4.673134 3.427859 0.000000 20 O 3.082933 4.073611 2.514432 2.294118 0.000000 21 C 3.436464 4.436260 2.835927 1.423844 1.423846 22 H 3.091132 3.940020 2.350623 2.073954 2.073954 23 H 4.504647 5.476441 3.811698 2.071238 2.071239 21 22 23 21 C 0.000000 22 H 1.098704 0.000000 23 H 1.097868 1.799914 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150607 1.0171465 0.9525678 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.1856520563 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.012078 0.001638 0.001746 Rot= 0.999996 0.000331 0.002622 -0.000970 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489054357 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 1.41D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-02 4.71D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.11D-07 8.36D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.83D-10 3.81D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.69D-13 8.96D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027394 0.000883981 -0.000522805 2 6 0.000029703 -0.000882916 -0.000521712 3 6 0.004590274 -0.001021999 -0.001701256 4 6 -0.003862058 0.002078936 0.002250491 5 6 -0.003865626 -0.002077939 0.002250384 6 6 0.004592500 0.001019785 -0.001700841 7 1 0.000142839 -0.000082705 -0.000041877 8 1 -0.000168968 -0.000012859 0.000211702 9 1 -0.000169134 0.000012926 0.000211883 10 1 0.000298227 -0.000426556 0.000100355 11 1 0.000298522 0.000426301 0.000099825 12 1 0.000142109 0.000082579 -0.000041573 13 6 -0.000048998 0.000006141 0.000236421 14 1 -0.000098986 -0.000013133 -0.000123819 15 1 -0.000056403 0.000013762 0.000131806 16 6 -0.000049655 -0.000005320 0.000236059 17 1 -0.000098923 0.000012996 -0.000124391 18 1 -0.000056256 -0.000013827 0.000133317 19 8 -0.000512243 0.000294013 -0.000441100 20 8 -0.000514099 -0.000294436 -0.000442094 21 6 -0.000535529 0.000000109 -0.000170131 22 1 -0.000031723 0.000000047 -0.000006427 23 1 -0.000052969 0.000000114 -0.000024218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004592500 RMS 0.001222699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002491 at pt 44 Maximum DWI gradient std dev = 0.051399061 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26357 NET REACTION COORDINATE UP TO THIS POINT = 0.26357 # OF POINTS ALONG THE PATH = 70 # 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 -2.130876 -0.697297 -0.710940 2 6 0 -2.130915 0.697185 -0.710988 3 6 0 -1.181428 1.355890 0.082849 4 6 0 0.706487 0.706203 -0.931671 5 6 0 0.706483 -0.706267 -0.931609 6 6 0 -1.181347 -1.355885 0.082947 7 1 0 -1.095684 2.438914 0.001980 8 1 0 -2.689150 1.245064 -1.467772 9 1 0 -2.689073 -1.245260 -1.467691 10 1 0 0.507330 1.328039 -1.792127 11 1 0 0.507348 -1.328164 -1.792028 12 1 0 -1.095554 -2.438912 0.002177 13 6 0 -0.814581 -0.778788 1.437389 14 1 0 -1.541338 -1.143842 2.176092 15 1 0 0.155318 -1.182229 1.748895 16 6 0 -0.814572 0.778921 1.437317 17 1 0 -1.541264 1.144051 2.176047 18 1 0 0.155355 1.182384 1.748709 19 8 0 1.790488 -1.146263 -0.169619 20 8 0 1.790478 1.146265 -0.169708 21 6 0 2.377690 0.000025 0.436034 22 1 0 2.174326 0.000068 1.515810 23 1 0 3.460749 0.000023 0.257154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394483 0.000000 3 C 2.397318 1.401997 0.000000 4 C 3.173194 2.845985 2.239546 0.000000 5 C 2.845940 3.173197 2.974193 1.412470 0.000000 6 C 1.401999 2.397314 2.711776 2.974151 2.239470 7 H 3.378712 2.147940 1.089418 2.668672 3.743201 8 H 2.158062 1.088356 2.165625 3.479673 3.952908 9 H 1.088356 2.158063 3.382773 3.952891 3.479612 10 H 3.497296 2.920133 2.523532 1.080152 2.217782 11 H 2.920098 3.497302 3.683922 2.217773 1.080153 12 H 2.147941 3.378710 3.796631 3.743150 2.668586 13 C 2.520831 2.920061 2.554644 3.182968 2.816211 14 H 2.980254 3.474509 3.280223 4.258353 3.860308 15 H 3.393027 3.848387 3.317326 3.324965 2.777665 16 C 2.920083 2.520843 1.517254 2.816205 3.182955 17 H 3.474608 2.980327 2.134441 3.860312 4.258353 18 H 3.848366 3.393015 2.142937 2.777576 3.324883 19 O 3.983929 4.366782 3.893173 2.277589 1.396171 20 O 4.366769 3.983966 2.989976 1.396167 2.277590 21 C 4.704144 4.704169 3.824975 2.272053 2.272054 22 H 4.896886 4.896907 3.892649 2.939956 2.939954 23 H 5.717493 5.717520 4.839273 3.081875 3.081880 6 7 8 9 10 6 C 0.000000 7 H 3.796629 0.000000 8 H 3.382771 2.474789 0.000000 9 H 2.165631 4.274571 2.490324 0.000000 10 H 3.683881 2.650002 3.213965 4.116324 0.000000 11 H 2.523488 4.469793 4.116338 3.213904 2.656203 12 H 1.089418 4.877826 4.274573 2.474797 4.469752 13 C 1.517258 3.534547 4.006238 3.488668 4.076265 14 H 2.134435 4.214440 4.505784 3.821614 5.104312 15 H 2.142945 4.210628 4.932514 4.294294 4.354790 16 C 2.554650 2.212418 3.488678 4.006262 3.532458 17 H 3.280288 2.569393 3.821684 4.505896 4.469563 18 H 3.317279 2.488981 4.294285 4.932489 3.561266 19 O 2.989905 4.605749 5.241259 4.664896 3.225089 20 O 3.893114 3.167072 4.664954 5.241234 2.076477 21 C 3.824906 4.266252 5.554049 5.554006 3.197900 22 H 3.892588 4.351162 5.839963 5.839929 3.935077 23 H 4.839203 5.174396 6.507438 6.507390 3.832214 11 12 13 14 15 11 H 0.000000 12 H 2.649949 0.000000 13 C 3.532484 2.212418 0.000000 14 H 4.469571 2.569405 1.098691 0.000000 15 H 3.561371 2.488968 1.095676 1.750032 0.000000 16 C 4.076267 3.534548 1.557709 2.184260 2.209949 17 H 5.104340 4.214498 2.184261 2.287893 2.910744 18 H 4.354717 4.210574 2.209952 2.910798 2.364612 19 O 2.076475 3.166969 3.082838 4.074730 2.521065 20 O 3.225080 4.605673 3.615926 4.674223 3.431715 21 C 3.197893 4.266154 3.435091 4.437906 2.839060 22 H 3.935074 4.351071 3.089713 3.943432 2.351285 23 H 3.832206 5.174293 4.503104 5.478286 3.814299 16 17 18 19 20 16 C 0.000000 17 H 1.098692 0.000000 18 H 1.095676 1.750030 0.000000 19 O 3.615925 4.674212 3.431652 0.000000 20 O 3.082817 4.074688 2.520963 2.292528 0.000000 21 C 3.435081 4.437865 2.838989 1.423235 1.423238 22 H 3.089706 3.943377 2.351246 2.074145 2.074145 23 H 4.503092 5.478237 3.814228 2.070237 2.070238 21 22 23 21 C 0.000000 22 H 1.098760 0.000000 23 H 1.097731 1.799750 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9196829 1.0214250 0.9563064 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.7919600500 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.490273614 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-02 4.35D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.83D-07 8.36D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.22D-10 3.50D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.35D-13 8.56D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.90D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172435 0.001757767 -0.001016068 2 6 0.000173297 -0.001757713 -0.001016165 3 6 0.009606432 -0.002225775 -0.003708831 4 6 -0.008060965 0.003787272 0.005093870 5 6 -0.008061731 -0.003787316 0.005094515 6 6 0.009606321 0.002225623 -0.003709183 7 1 0.000308178 -0.000157903 -0.000080346 8 1 -0.000394172 -0.000001210 0.000425892 9 1 -0.000394298 0.000001249 0.000426010 10 1 0.000541074 -0.000612010 -0.000099697 11 1 0.000541043 0.000612124 -0.000099482 12 1 0.000307995 0.000157953 -0.000080284 13 6 -0.000082590 0.000044972 0.000487043 14 1 -0.000233579 -0.000044397 -0.000251659 15 1 -0.000097660 0.000033721 0.000302869 16 6 -0.000083611 -0.000045030 0.000487698 17 1 -0.000233814 0.000044207 -0.000251723 18 1 -0.000097884 -0.000033660 0.000303109 19 8 -0.001107678 0.000567925 -0.000918309 20 8 -0.001107929 -0.000567870 -0.000918486 21 6 -0.001133671 0.000000027 -0.000396697 22 1 -0.000060395 0.000000026 -0.000017107 23 1 -0.000106797 0.000000015 -0.000056968 ------------------------------------------------------------------- Cartesian Forces: Max 0.009606432 RMS 0.002554665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001825 at pt 35 Maximum DWI gradient std dev = 0.025131900 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 0.52705 # OF POINTS ALONG THE PATH = 71 # 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 -2.130446 -0.693998 -0.712725 2 6 0 -2.130485 0.693886 -0.712772 3 6 0 -1.163703 1.351700 0.075920 4 6 0 0.691702 0.712608 -0.921765 5 6 0 0.691697 -0.712672 -0.921702 6 6 0 -1.163621 -1.351695 0.076017 7 1 0 -1.088881 2.436134 0.000369 8 1 0 -2.698668 1.245726 -1.459164 9 1 0 -2.698594 -1.245922 -1.459081 10 1 0 0.517942 1.319266 -1.799973 11 1 0 0.517960 -1.319391 -1.799873 12 1 0 -1.088754 -2.436133 0.000566 13 6 0 -0.814734 -0.778677 1.438266 14 1 0 -1.546792 -1.144999 2.170875 15 1 0 0.153517 -1.181493 1.755751 16 6 0 -0.814727 0.778809 1.438195 17 1 0 -1.546723 1.145205 2.170830 18 1 0 0.153550 1.181649 1.755568 19 8 0 1.788938 -1.145519 -0.170879 20 8 0 1.788928 1.145520 -0.170969 21 6 0 2.375587 0.000025 0.435278 22 1 0 2.173051 0.000068 1.515293 23 1 0 3.458413 0.000023 0.255806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387884 0.000000 3 C 2.396129 1.410469 0.000000 4 C 3.160183 2.829977 2.201441 0.000000 5 C 2.829932 3.160185 2.949473 1.425279 0.000000 6 C 1.410472 2.396126 2.703396 2.949431 2.201363 7 H 3.375068 2.151496 1.089634 2.644116 3.733048 8 H 2.154664 1.088329 2.173438 3.473848 3.952058 9 H 1.088329 2.154665 3.385227 3.952045 3.473789 10 H 3.499901 2.930405 2.519515 1.081423 2.220433 11 H 2.930369 3.499905 3.671691 2.220423 1.081424 12 H 2.151497 3.375066 3.789324 3.733000 2.644032 13 C 2.522901 2.920035 2.552699 3.172227 2.800560 14 H 2.976441 3.469527 3.281631 4.245702 3.842105 15 H 3.398162 3.850625 3.312698 3.323605 2.770953 16 C 2.920057 2.522913 1.518480 2.800558 3.172214 17 H 3.469623 2.976512 2.139625 3.842113 4.245702 18 H 3.850605 3.398151 2.141329 2.770870 3.323527 19 O 3.982341 4.363362 3.874932 2.284817 1.398223 20 O 4.363350 3.982377 2.970100 1.398218 2.284818 21 C 4.701480 4.701505 3.805619 2.277018 2.277019 22 H 4.895496 4.895516 3.877194 2.939619 2.939617 23 H 5.714461 5.714488 4.819061 3.090168 3.090174 6 7 8 9 10 6 C 0.000000 7 H 3.789322 0.000000 8 H 3.385225 2.477644 0.000000 9 H 2.173444 4.275361 2.491649 0.000000 10 H 3.671652 2.659042 3.235451 4.128257 0.000000 11 H 2.519469 4.463942 4.128269 3.235391 2.638657 12 H 1.089634 4.872267 4.275362 2.477651 4.463904 13 C 1.518484 3.532380 4.005311 3.487387 4.082105 14 H 2.139619 4.212516 4.496618 3.809648 5.109145 15 H 2.141337 4.208579 4.935790 4.298119 4.362312 16 C 2.552705 2.211160 3.487396 4.005334 3.543139 17 H 3.281694 2.566519 3.809716 4.496727 4.478885 18 H 3.312653 2.489597 4.298111 4.935768 3.576813 19 O 2.970029 4.597761 5.245602 4.669849 3.216293 20 O 3.874873 3.158611 4.669905 5.245578 2.073462 21 C 3.805550 4.257501 5.557765 5.557724 3.191800 22 H 3.877133 4.343917 5.842320 5.842287 3.933275 23 H 4.818990 5.165052 6.511724 6.511678 3.822695 11 12 13 14 15 11 H 0.000000 12 H 2.658989 0.000000 13 C 3.543160 2.211160 0.000000 14 H 4.478889 2.566528 1.098552 0.000000 15 H 3.576911 2.489585 1.095704 1.750631 0.000000 16 C 4.082105 3.532382 1.557486 2.184898 2.209326 17 H 5.109171 4.212572 2.184898 2.290204 2.911465 18 H 4.362242 4.208527 2.209329 2.911518 2.363142 19 O 2.073460 3.158511 3.082698 4.075648 2.527410 20 O 3.216283 4.597687 3.615415 4.675226 3.435376 21 C 3.191792 4.257405 3.433731 4.439418 2.842047 22 H 3.933271 4.343829 3.088566 3.946923 2.352111 23 H 3.822687 5.164953 4.501597 5.480022 3.816825 16 17 18 19 20 16 C 0.000000 17 H 1.098553 0.000000 18 H 1.095704 1.750629 0.000000 19 O 3.615416 4.675217 3.435317 0.000000 20 O 3.082679 4.075609 2.527313 2.291039 0.000000 21 C 3.433723 4.439380 2.841980 1.422623 1.422626 22 H 3.088560 3.946871 2.352074 2.074389 2.074389 23 H 4.501586 5.479977 3.816758 2.069173 2.069174 21 22 23 21 C 0.000000 22 H 1.098841 0.000000 23 H 1.097598 1.799573 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9241625 1.0256871 0.9599889 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3868857869 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000027 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492382277 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-02 3.83D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.56D-07 8.20D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.62D-10 3.34D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.83D-13 8.21D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.57D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355418 0.002612049 -0.001570075 2 6 0.000356090 -0.002612064 -0.001570171 3 6 0.014904961 -0.003450920 -0.005770080 4 6 -0.012388749 0.005661000 0.007953396 5 6 -0.012389403 -0.005660741 0.007954511 6 6 0.014904960 0.003450995 -0.005770574 7 1 0.000469525 -0.000228303 -0.000111144 8 1 -0.000646198 0.000023219 0.000670610 9 1 -0.000646327 -0.000023191 0.000670709 10 1 0.000731198 -0.000803197 -0.000250840 11 1 0.000731083 0.000803132 -0.000250785 12 1 0.000469335 0.000228307 -0.000111090 13 6 -0.000150018 0.000081748 0.000723154 14 1 -0.000366468 -0.000081174 -0.000387953 15 1 -0.000142910 0.000056726 0.000470266 16 6 -0.000151103 -0.000081913 0.000723915 17 1 -0.000366733 0.000080977 -0.000387945 18 1 -0.000143066 -0.000056637 0.000470511 19 8 -0.001751646 0.000799137 -0.001342149 20 8 -0.001751841 -0.000799183 -0.001342371 21 6 -0.001779773 0.000000004 -0.000642351 22 1 -0.000081486 0.000000023 -0.000027136 23 1 -0.000166847 0.000000005 -0.000102408 ------------------------------------------------------------------- Cartesian Forces: Max 0.014904961 RMS 0.003943017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000584 at pt 72 Maximum DWI gradient std dev = 0.012471101 at pt 23 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 0.79056 # OF POINTS ALONG THE PATH = 72 # 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 -2.129938 -0.690840 -0.714564 2 6 0 -2.129976 0.690728 -0.714612 3 6 0 -1.145832 1.347547 0.068997 4 6 0 0.676944 0.719118 -0.911987 5 6 0 0.676938 -0.719181 -0.911922 6 6 0 -1.145750 -1.347542 0.069094 7 1 0 -1.082156 2.433316 -0.001141 8 1 0 -2.708451 1.246571 -1.449999 9 1 0 -2.708379 -1.246767 -1.449914 10 1 0 0.527357 1.310412 -1.806578 11 1 0 0.527372 -1.310538 -1.806477 12 1 0 -1.082031 -2.433315 -0.000942 13 6 0 -0.814919 -0.778562 1.439095 14 1 0 -1.552206 -1.146275 2.165499 15 1 0 0.151664 -1.180697 1.762516 16 6 0 -0.814913 0.778695 1.439025 17 1 0 -1.552140 1.146479 2.165455 18 1 0 0.151696 1.180855 1.762337 19 8 0 1.787336 -1.144837 -0.172060 20 8 0 1.787326 1.144838 -0.172149 21 6 0 2.373434 0.000025 0.434495 22 1 0 2.171957 0.000069 1.514819 23 1 0 3.456002 0.000023 0.254249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381568 0.000000 3 C 2.395298 1.419152 0.000000 4 C 3.147308 2.813994 2.163276 0.000000 5 C 2.813949 3.147308 2.925074 1.438299 0.000000 6 C 1.419155 2.395295 2.695088 2.925032 2.163197 7 H 3.371523 2.154897 1.089894 2.619646 3.723194 8 H 2.151535 1.088297 2.181587 3.468222 3.951528 9 H 1.088296 2.151536 3.388083 3.951516 3.468163 10 H 3.501246 2.939016 2.513706 1.082727 2.223069 11 H 2.938979 3.501248 3.658200 2.223058 1.082729 12 H 2.154897 3.371521 3.782046 3.723147 2.619563 13 C 2.524919 2.920041 2.550885 3.161690 2.785039 14 H 2.972535 3.464598 3.283232 4.233169 3.823874 15 H 3.403174 3.852827 3.308100 3.322376 2.764332 16 C 2.920063 2.524931 1.519893 2.785039 3.161678 17 H 3.464693 2.972606 2.144913 3.823886 4.233170 18 H 3.852809 3.403164 2.139805 2.764253 3.322301 19 O 3.980635 4.359930 3.856625 2.292332 1.400557 20 O 4.359918 3.980670 2.950027 1.400552 2.292334 21 C 4.698722 4.698747 3.786111 2.282145 2.282147 22 H 4.894263 4.894282 3.861842 2.939640 2.939638 23 H 5.711271 5.711297 4.798647 3.098445 3.098452 6 7 8 9 10 6 C 0.000000 7 H 3.782044 0.000000 8 H 3.388082 2.480401 0.000000 9 H 2.181593 4.276278 2.493339 0.000000 10 H 3.658162 2.666654 3.256022 4.139609 0.000000 11 H 2.513657 4.457159 4.139619 3.255962 2.620951 12 H 1.089894 4.866630 4.276280 2.480407 4.457122 13 C 1.519898 3.530135 4.004184 3.485797 4.086552 14 H 2.144908 4.210552 4.487142 3.797111 5.112464 15 H 2.139813 4.206410 4.938841 4.301618 4.368662 16 C 2.550891 2.209811 3.485807 4.004208 3.552231 17 H 3.283294 2.563390 3.797180 4.487249 4.486449 18 H 3.308055 2.490160 4.301611 4.938820 3.590969 19 O 2.949956 4.589811 5.250148 4.674907 3.207404 20 O 3.856565 3.150134 4.674961 5.250126 2.070337 21 C 3.786042 4.248739 5.561542 5.561503 3.185518 22 H 3.861782 4.336828 5.844852 5.844820 3.931080 23 H 4.798576 5.155677 6.516043 6.515999 3.813278 11 12 13 14 15 11 H 0.000000 12 H 2.666601 0.000000 13 C 3.552250 2.209810 0.000000 14 H 4.486449 2.563397 1.098394 0.000000 15 H 3.591062 2.490149 1.095718 1.751215 0.000000 16 C 4.086552 3.530136 1.557257 2.185607 2.208651 17 H 5.112489 4.210606 2.185607 2.292754 2.912226 18 H 4.368593 4.206360 2.208653 2.912277 2.361553 19 O 2.070334 3.150036 3.082483 4.076361 2.533632 20 O 3.207395 4.589739 3.614866 4.676139 3.438959 21 C 3.185510 4.248645 3.432348 4.440836 2.844997 22 H 3.931075 4.336742 3.087625 3.950554 2.353114 23 H 3.813270 5.155580 4.500091 5.481699 3.819374 16 17 18 19 20 16 C 0.000000 17 H 1.098394 0.000000 18 H 1.095718 1.751212 0.000000 19 O 3.614867 4.676131 3.438903 0.000000 20 O 3.082465 4.076326 2.533539 2.289675 0.000000 21 C 3.432341 4.440801 2.844933 1.422016 1.422019 22 H 3.087620 3.950504 2.353078 2.074681 2.074681 23 H 4.500082 5.481656 3.819310 2.068064 2.068065 21 22 23 21 C 0.000000 22 H 1.098950 0.000000 23 H 1.097471 1.799391 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9285651 1.0299814 0.9636506 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.9840003313 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000061 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495385035 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-02 3.82D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.55D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.31D-07 7.80D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.07D-10 3.07D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.16D-13 8.17D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.94D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624464 0.003326220 -0.002124611 2 6 0.000625042 -0.003326265 -0.002124624 3 6 0.020163439 -0.004629908 -0.007792169 4 6 -0.016602402 0.007491882 0.010694422 5 6 -0.016603048 -0.007491456 0.010695773 6 6 0.020163560 0.004630043 -0.007792785 7 1 0.000635444 -0.000300263 -0.000143447 8 1 -0.000900001 0.000058367 0.000938951 9 1 -0.000900119 -0.000058340 0.000939050 10 1 0.000837214 -0.000984073 -0.000336139 11 1 0.000837053 0.000983972 -0.000336058 12 1 0.000635235 0.000300269 -0.000143392 13 6 -0.000216314 0.000119765 0.000906676 14 1 -0.000496868 -0.000123540 -0.000536112 15 1 -0.000190365 0.000081159 0.000632987 16 6 -0.000217443 -0.000119959 0.000907552 17 1 -0.000497142 0.000123318 -0.000536070 18 1 -0.000190507 -0.000081064 0.000633241 19 8 -0.002458113 0.000968268 -0.001694725 20 8 -0.002458283 -0.000968394 -0.001695003 21 6 -0.002464096 -0.000000023 -0.000901500 22 1 -0.000095814 0.000000024 -0.000035530 23 1 -0.000230937 0.000000000 -0.000156486 ------------------------------------------------------------------- Cartesian Forces: Max 0.020163560 RMS 0.005302621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001525 at pt 26 Maximum DWI gradient std dev = 0.007932546 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 1.05407 # OF POINTS ALONG THE PATH = 73 # 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 -2.129286 -0.687882 -0.716425 2 6 0 -2.129324 0.687770 -0.716472 3 6 0 -1.127827 1.343412 0.062044 4 6 0 0.662201 0.725617 -0.902306 5 6 0 0.662195 -0.725680 -0.902240 6 6 0 -1.127745 -1.343407 0.062141 7 1 0 -1.075317 2.430418 -0.002659 8 1 0 -2.718417 1.247618 -1.440247 9 1 0 -2.718346 -1.247813 -1.440162 10 1 0 0.535315 1.301601 -1.811856 11 1 0 0.535329 -1.301729 -1.811754 12 1 0 -1.075195 -2.430417 -0.002460 13 6 0 -0.815108 -0.778443 1.439856 14 1 0 -1.557631 -1.147688 2.159850 15 1 0 0.149752 -1.179849 1.769274 16 6 0 -0.815104 0.778576 1.439787 17 1 0 -1.557568 1.147889 2.159806 18 1 0 0.149783 1.180008 1.769097 19 8 0 1.785647 -1.144224 -0.173164 20 8 0 1.785637 1.144226 -0.173253 21 6 0 2.371203 0.000025 0.433679 22 1 0 2.170996 0.000069 1.514380 23 1 0 3.453495 0.000023 0.252497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375652 0.000000 3 C 2.394805 1.427918 0.000000 4 C 3.134475 2.797959 2.125051 0.000000 5 C 2.797914 3.134474 2.900890 1.451297 0.000000 6 C 1.427922 2.394802 2.686818 2.900849 2.124971 7 H 3.368102 2.158073 1.090195 2.595126 3.713374 8 H 2.148756 1.088260 2.189985 3.462722 3.951189 9 H 1.088260 2.148757 3.391286 3.951179 3.462664 10 H 3.501159 2.945667 2.505852 1.084039 2.225617 11 H 2.945629 3.501160 3.643347 2.225606 1.084040 12 H 2.158074 3.368099 3.774747 3.713330 2.595044 13 C 2.526819 2.920051 2.549202 3.151248 2.769589 14 H 2.968361 3.459620 3.284981 4.220630 3.805537 15 H 3.408041 3.855013 3.303587 3.321256 2.757871 16 C 2.920073 2.526831 1.521516 2.769590 3.151236 17 H 3.459714 2.968432 2.150235 3.805551 4.220632 18 H 3.854995 3.408032 2.138462 2.757796 3.321183 19 O 3.978703 4.356418 3.838227 2.300018 1.403166 20 O 4.356406 3.978738 2.929729 1.403160 2.300020 21 C 4.695781 4.695805 3.766433 2.287363 2.287365 22 H 4.893076 4.893096 3.846568 2.939941 2.939940 23 H 5.707843 5.707868 4.778020 3.106667 3.106673 6 7 8 9 10 6 C 0.000000 7 H 3.774745 0.000000 8 H 3.391285 2.483034 0.000000 9 H 2.189991 4.277306 2.495431 0.000000 10 H 3.643309 2.672370 3.275329 4.150179 0.000000 11 H 2.505800 4.449261 4.150187 3.275269 2.603330 12 H 1.090196 4.860835 4.277307 2.483040 4.449227 13 C 1.521521 3.527796 4.002812 3.483838 4.089482 14 H 2.150231 4.208552 4.477233 3.783830 5.114087 15 H 2.138470 4.204113 4.941661 4.304775 4.373871 16 C 2.549208 2.208380 3.483849 4.002836 3.559546 17 H 3.285042 2.560019 3.783900 4.477339 4.491980 18 H 3.303544 2.490685 4.304769 4.941642 3.603699 19 O 2.929658 4.581730 5.254807 4.679954 3.198547 20 O 3.838166 3.141409 4.680007 5.254786 2.067146 21 C 3.766363 4.239776 5.565279 5.565240 3.179153 22 H 3.846508 4.329729 5.847441 5.847409 3.928522 23 H 4.777949 5.146072 6.520305 6.520262 3.804134 11 12 13 14 15 11 H 0.000000 12 H 2.672316 0.000000 13 C 3.559562 2.208379 0.000000 14 H 4.491976 2.560024 1.098213 0.000000 15 H 3.603788 2.490674 1.095718 1.751782 0.000000 16 C 4.089481 3.527798 1.557019 2.186396 2.207926 17 H 5.114111 4.208605 2.186397 2.295577 2.913044 18 H 4.373804 4.204064 2.207928 2.913094 2.359857 19 O 2.067143 3.141313 3.082135 4.076821 2.539780 20 O 3.198538 4.581659 3.614229 4.676931 3.442507 21 C 3.179145 4.239685 3.430887 4.442145 2.847940 22 H 3.928518 4.329644 3.086820 3.954319 2.354274 23 H 3.804127 5.145976 4.498534 5.483304 3.821966 16 17 18 19 20 16 C 0.000000 17 H 1.098214 0.000000 18 H 1.095718 1.751780 0.000000 19 O 3.614232 4.676924 3.442453 0.000000 20 O 3.082118 4.076788 2.539690 2.288450 0.000000 21 C 3.430881 4.442111 2.847879 1.421422 1.421425 22 H 3.086815 3.954271 2.354239 2.075019 2.075019 23 H 4.498526 5.483263 3.821904 2.066932 2.066933 21 22 23 21 C 0.000000 22 H 1.099090 0.000000 23 H 1.097352 1.799208 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9329455 1.0343513 0.9673228 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.5951444053 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000098 0.000000 0.000067 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.499237288 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.23D-02 4.07D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.08D-07 7.93D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-10 2.66D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.45D-13 7.82D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.22D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001025058 0.003818929 -0.002618807 2 6 0.001025528 -0.003818996 -0.002618741 3 6 0.025093098 -0.005720095 -0.009702536 4 6 -0.020495956 0.009076791 0.013199105 5 6 -0.020496560 -0.009076193 0.013200642 6 6 0.025093249 0.005720245 -0.009703226 7 1 0.000811174 -0.000373239 -0.000183821 8 1 -0.001135530 0.000102938 0.001219154 9 1 -0.001135633 -0.000102909 0.001219254 10 1 0.000839883 -0.001140190 -0.000343420 11 1 0.000839685 0.001140061 -0.000343322 12 1 0.000810946 0.000373247 -0.000183765 13 6 -0.000254427 0.000159686 0.001012653 14 1 -0.000622144 -0.000170623 -0.000697276 15 1 -0.000238528 0.000105387 0.000788989 16 6 -0.000255607 -0.000159905 0.001013641 17 1 -0.000622430 0.000170376 -0.000697210 18 1 -0.000238661 -0.000105287 0.000789254 19 8 -0.003233930 0.001060323 -0.001962251 20 8 -0.003234075 -0.001060520 -0.001962580 21 6 -0.003171953 -0.000000044 -0.001167961 22 1 -0.000106089 0.000000024 -0.000042670 23 1 -0.000297097 -0.000000005 -0.000215102 ------------------------------------------------------------------- Cartesian Forces: Max 0.025093249 RMS 0.006561669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002344 at pt 27 Maximum DWI gradient std dev = 0.005663844 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 1.31759 # OF POINTS ALONG THE PATH = 74 # 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 -2.128429 -0.685168 -0.718275 2 6 0 -2.128466 0.685056 -0.718322 3 6 0 -1.109707 1.339282 0.055037 4 6 0 0.647466 0.731999 -0.892695 5 6 0 0.647459 -0.732062 -0.892628 6 6 0 -1.109626 -1.339276 0.055133 7 1 0 -1.068190 2.427410 -0.004289 8 1 0 -2.728474 1.248877 -1.429889 9 1 0 -2.728403 -1.249073 -1.429803 10 1 0 0.541614 1.292940 -1.815771 11 1 0 0.541627 -1.293069 -1.815668 12 1 0 -1.068069 -2.427409 -0.004090 13 6 0 -0.815279 -0.778318 1.440532 14 1 0 -1.563113 -1.149248 2.153820 15 1 0 0.147770 -1.178957 1.776095 16 6 0 -0.815275 0.778450 1.440463 17 1 0 -1.563053 1.149447 2.153777 18 1 0 0.147799 1.179117 1.775920 19 8 0 1.783835 -1.143687 -0.174194 20 8 0 1.783825 1.143688 -0.174284 21 6 0 2.368871 0.000025 0.432821 22 1 0 2.170124 0.000069 1.513964 23 1 0 3.450874 0.000023 0.250567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370224 0.000000 3 C 2.394620 1.436651 0.000000 4 C 3.121598 2.781799 2.086779 0.000000 5 C 2.781753 3.121596 2.876833 1.464061 0.000000 6 C 1.436655 2.394617 2.678558 2.876792 2.086698 7 H 3.364822 2.160978 1.090535 2.570439 3.703358 8 H 2.146388 1.088224 2.198542 3.457269 3.950910 9 H 1.088224 2.146389 3.394777 3.950901 3.457210 10 H 3.499506 2.950126 2.495783 1.085324 2.228010 11 H 2.950086 3.499505 3.627080 2.227999 1.085325 12 H 2.160978 3.364819 3.767385 3.703315 2.570358 13 C 2.528535 2.920030 2.547648 3.140800 2.754156 14 H 2.963762 3.454490 3.286830 4.207969 3.787020 15 H 3.412739 3.857189 3.299214 3.320224 2.751634 16 C 2.920052 2.528547 1.523361 2.754160 3.140788 17 H 3.454583 2.963833 2.155520 3.787037 4.207971 18 H 3.857173 3.412730 2.137385 2.751561 3.320153 19 O 3.976440 4.352755 3.819721 2.307765 1.406035 20 O 4.352743 3.976474 2.909188 1.406029 2.307766 21 C 4.692570 4.692594 3.746577 2.292600 2.292602 22 H 4.891830 4.891849 3.831352 2.940446 2.940445 23 H 5.704101 5.704126 4.757179 3.114793 3.114800 6 7 8 9 10 6 C 0.000000 7 H 3.767383 0.000000 8 H 3.394776 2.485522 0.000000 9 H 2.198548 4.278426 2.497950 0.000000 10 H 3.627043 2.675810 3.293072 4.159786 0.000000 11 H 2.495730 4.440109 4.159792 3.293011 2.586009 12 H 1.090535 4.854819 4.278426 2.485527 4.440075 13 C 1.523366 3.525360 4.001144 3.481448 4.090816 14 H 2.155516 4.206527 4.466771 3.769645 5.113885 15 H 2.137394 4.201691 4.944238 4.307560 4.378001 16 C 2.547655 2.206886 3.481459 4.001167 3.564956 17 H 3.286890 2.556428 3.769715 4.466877 4.495278 18 H 3.299171 2.491186 4.307555 4.944220 3.615009 19 O 2.909117 4.573363 5.259474 4.684865 3.189834 20 O 3.819660 3.132224 4.684918 5.259453 2.063939 21 C 3.746507 4.230443 5.568864 5.568826 3.172800 22 H 3.831291 4.322471 5.849963 5.849931 3.925646 23 H 4.757108 5.136058 6.524409 6.524366 3.795416 11 12 13 14 15 11 H 0.000000 12 H 2.675755 0.000000 13 C 3.564968 2.206884 0.000000 14 H 4.495270 2.556431 1.098010 0.000000 15 H 3.615094 2.491175 1.095708 1.752336 0.000000 16 C 4.090814 3.525361 1.556767 2.187272 2.207158 17 H 5.113908 4.206578 2.187273 2.298695 2.913936 18 H 4.377934 4.201643 2.207160 2.913986 2.358074 19 O 2.063936 3.132130 3.081595 4.076978 2.545895 20 O 3.189825 4.573293 3.613458 4.677566 3.446061 21 C 3.172793 4.230353 3.429301 4.443328 2.850907 22 H 3.925641 4.322388 3.086083 3.958208 2.355575 23 H 3.795410 5.135964 4.496876 5.484822 3.824621 16 17 18 19 20 16 C 0.000000 17 H 1.098011 0.000000 18 H 1.095708 1.752333 0.000000 19 O 3.613461 4.677561 3.446009 0.000000 20 O 3.081579 4.076947 2.545807 2.287375 0.000000 21 C 3.429296 4.443297 2.850848 1.420849 1.420852 22 H 3.086079 3.958162 2.355541 2.075398 2.075397 23 H 4.496868 5.484783 3.824561 2.065796 2.065797 21 22 23 21 C 0.000000 22 H 1.099259 0.000000 23 H 1.097245 1.799026 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9373563 1.0388376 0.9710361 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.2316040238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000135 0.000000 0.000100 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.503855785 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-01 1.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-02 4.27D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-07 8.26D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.25D-10 2.61D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.11D-13 7.09D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.58D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001581011 0.004061011 -0.003010953 2 6 0.001581359 -0.004061087 -0.003010821 3 6 0.029473236 -0.006687664 -0.011434449 4 6 -0.023916941 0.010277096 0.015385580 5 6 -0.023917433 -0.010276320 0.015387220 6 6 0.029473298 0.006687781 -0.011435148 7 1 0.000998591 -0.000445416 -0.000235811 8 1 -0.001336477 0.000154493 0.001499736 9 1 -0.001336563 -0.000154460 0.001499836 10 1 0.000736781 -0.001259807 -0.000277930 11 1 0.000736556 0.001259657 -0.000277821 12 1 0.000998348 0.000445428 -0.000235756 13 6 -0.000246572 0.000200373 0.001025630 14 1 -0.000739361 -0.000220270 -0.000869647 15 1 -0.000286184 0.000127630 0.000935771 16 6 -0.000247808 -0.000200619 0.001026719 17 1 -0.000739663 0.000219997 -0.000869564 18 1 -0.000286310 -0.000127523 0.000936048 19 8 -0.004080018 0.001071242 -0.002139526 20 8 -0.004080136 -0.001071499 -0.002139900 21 6 -0.003887446 -0.000000059 -0.001435264 22 1 -0.000114865 0.000000023 -0.000049308 23 1 -0.000363401 -0.000000009 -0.000274641 ------------------------------------------------------------------- Cartesian Forces: Max 0.029473298 RMS 0.007668236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002863 at pt 28 Maximum DWI gradient std dev = 0.004323379 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 1.58110 # OF POINTS ALONG THE PATH = 75 # 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 -2.127310 -0.682723 -0.720088 2 6 0 -2.127347 0.682611 -0.720135 3 6 0 -1.091497 1.335148 0.047965 4 6 0 0.632739 0.738172 -0.883137 5 6 0 0.632732 -0.738234 -0.883069 6 6 0 -1.091415 -1.335142 0.048061 7 1 0 -1.060626 2.424273 -0.006118 8 1 0 -2.738523 1.250356 -1.418909 9 1 0 -2.738453 -1.250551 -1.418822 10 1 0 0.546119 1.284519 -1.818335 11 1 0 0.546130 -1.284649 -1.818231 12 1 0 -1.060507 -2.424272 -0.005918 13 6 0 -0.815408 -0.778185 1.441103 14 1 0 -1.568686 -1.150957 2.147324 15 1 0 0.145706 -1.178034 1.783034 16 6 0 -0.815405 0.778317 1.441035 17 1 0 -1.568628 1.151154 2.147281 18 1 0 0.145734 1.178195 1.782861 19 8 0 1.781868 -1.143228 -0.175153 20 8 0 1.781858 1.143230 -0.175243 21 6 0 2.366416 0.000025 0.431917 22 1 0 2.169301 0.000069 1.513560 23 1 0 3.448124 0.000023 0.248471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365335 0.000000 3 C 2.394706 1.445256 0.000000 4 C 3.108600 2.765453 2.048492 0.000000 5 C 2.765407 3.108598 2.852841 1.476406 0.000000 6 C 1.445261 2.394704 2.670290 2.852800 2.048410 7 H 3.361695 2.163584 1.090904 2.545502 3.692960 8 H 2.144465 1.088189 2.207171 3.451780 3.950566 9 H 1.088189 2.144466 3.398495 3.950558 3.451722 10 H 3.496200 2.952246 2.483430 1.086551 2.230192 11 H 2.952205 3.496199 3.609411 2.230181 1.086553 12 H 2.163584 3.361692 3.759934 3.692918 2.545422 13 C 2.530008 2.919941 2.546219 3.130265 2.738700 14 H 2.958607 3.449115 3.288728 4.195089 3.768270 15 H 3.417243 3.859355 3.295029 3.319264 2.745673 16 C 2.919963 2.530021 1.525428 2.738705 3.130253 17 H 3.449208 2.958678 2.160702 3.768289 4.195092 18 H 3.859339 3.417234 2.136642 2.745604 3.319194 19 O 3.973750 4.348868 3.801099 2.315471 1.409141 20 O 4.348856 3.973784 2.888394 1.409135 2.315473 21 C 4.689012 4.689035 3.726545 2.297796 2.297798 22 H 4.890425 4.890444 3.816178 2.941085 2.941083 23 H 5.699975 5.700000 4.736129 3.122786 3.122794 6 7 8 9 10 6 C 0.000000 7 H 3.759931 0.000000 8 H 3.398495 2.487850 0.000000 9 H 2.207178 4.279623 2.500907 0.000000 10 H 3.609374 2.676714 3.309015 4.168286 0.000000 11 H 2.483374 4.429618 4.168291 3.308954 2.569168 12 H 1.090904 4.848544 4.279623 2.487854 4.429586 13 C 1.525434 3.522827 3.999127 3.478563 4.090530 14 H 2.160698 4.204486 4.455653 3.754421 5.111790 15 H 2.136652 4.199156 4.946543 4.309932 4.381137 16 C 2.546226 2.205347 3.478575 3.999150 3.568400 17 H 3.288788 2.552650 3.754492 4.455757 4.496226 18 H 3.294986 2.491678 4.309928 4.946526 3.624945 19 O 2.888323 4.564582 5.264039 4.689513 3.181365 20 O 3.801038 3.122401 4.689565 5.264018 2.060768 21 C 3.726475 4.220600 5.572188 5.572151 3.166550 22 H 3.816117 4.314929 5.852293 5.852262 3.922507 23 H 4.736058 5.125488 6.528253 6.528211 3.787248 11 12 13 14 15 11 H 0.000000 12 H 2.676659 0.000000 13 C 3.568410 2.205345 0.000000 14 H 4.496215 2.552651 1.097786 0.000000 15 H 3.625026 2.491668 1.095690 1.752877 0.000000 16 C 4.090528 3.522829 1.556501 2.188235 2.206356 17 H 5.111812 4.204536 2.188236 2.302111 2.914916 18 H 4.381071 4.199109 2.206358 2.914964 2.356229 19 O 2.060765 3.122308 3.080808 4.076784 2.552006 20 O 3.181356 4.564513 3.612505 4.678007 3.449653 21 C 3.166543 4.220511 3.427546 4.444368 2.853926 22 H 3.922502 4.314847 3.085356 3.962204 2.357007 23 H 3.787243 5.125395 4.495073 5.486235 3.827358 16 17 18 19 20 16 C 0.000000 17 H 1.097787 0.000000 18 H 1.095690 1.752875 0.000000 19 O 3.612509 4.678003 3.449602 0.000000 20 O 3.080793 4.076755 2.551920 2.286458 0.000000 21 C 3.427542 4.444338 2.853868 1.420302 1.420306 22 H 3.085353 3.962160 2.356974 2.075810 2.075809 23 H 4.495067 5.486199 3.827299 2.064677 2.064678 21 22 23 21 C 0.000000 22 H 1.099458 0.000000 23 H 1.097153 1.798844 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9418424 1.0434765 0.9748188 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.9034267437 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000171 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.509132398 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-01 1.09D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.27D-02 4.43D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.55D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.73D-07 8.56D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.96D-10 2.53D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.85D-13 6.38D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002292963 0.004069389 -0.003281151 2 6 0.002293181 -0.004069457 -0.003280967 3 6 0.033161664 -0.007507042 -0.012930035 4 6 -0.026770649 0.011029725 0.017204234 5 6 -0.026770944 -0.011028761 0.017205878 6 6 0.033161499 0.007507076 -0.012930660 7 1 0.001195956 -0.000513938 -0.000299864 8 1 -0.001491518 0.000209851 0.001770649 9 1 -0.001491583 -0.000209811 0.001770746 10 1 0.000540538 -0.001337724 -0.000155406 11 1 0.000540301 0.001337562 -0.000155296 12 1 0.001195700 0.000513950 -0.000299810 13 6 -0.000185033 0.000239850 0.000940752 14 1 -0.000845592 -0.000269490 -0.001049167 15 1 -0.000332277 0.000146156 0.001070588 16 6 -0.000186321 -0.000240128 0.000941921 17 1 -0.000845913 0.000269195 -0.001049075 18 1 -0.000332397 -0.000146044 0.001070879 19 8 -0.004990936 0.001006992 -0.002228821 20 8 -0.004991027 -0.001007294 -0.002229233 21 6 -0.004595203 -0.000000066 -0.001697848 22 1 -0.000124165 0.000000021 -0.000056043 23 1 -0.000428245 -0.000000012 -0.000332270 ------------------------------------------------------------------- Cartesian Forces: Max 0.033161664 RMS 0.008591611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003121 at pt 28 Maximum DWI gradient std dev = 0.003438451 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 1.84462 # OF POINTS ALONG THE PATH = 76 # 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 -2.125881 -0.680556 -0.721842 2 6 0 -2.125917 0.680444 -0.721889 3 6 0 -1.073225 1.331007 0.040830 4 6 0 0.618026 0.744063 -0.873620 5 6 0 0.618019 -0.744125 -0.873552 6 6 0 -1.073143 -1.331002 0.040925 7 1 0 -1.052508 2.421000 -0.008213 8 1 0 -2.748466 1.252053 -1.407296 9 1 0 -2.748396 -1.252248 -1.407208 10 1 0 0.548762 1.276405 -1.819609 11 1 0 0.548772 -1.276535 -1.819505 12 1 0 -1.052391 -2.420999 -0.008013 13 6 0 -0.815480 -0.778044 1.441551 14 1 0 -1.574370 -1.152808 2.140294 15 1 0 0.143549 -1.177095 1.790130 16 6 0 -0.815477 0.778176 1.441484 17 1 0 -1.574314 1.153003 2.140252 18 1 0 0.143577 1.177256 1.789959 19 8 0 1.779711 -1.142851 -0.176041 20 8 0 1.779701 1.142852 -0.176131 21 6 0 2.363820 0.000025 0.430960 22 1 0 2.168491 0.000069 1.513155 23 1 0 3.445228 0.000023 0.246218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361001 0.000000 3 C 2.395024 1.453663 0.000000 4 C 3.095416 2.748872 2.010237 0.000000 5 C 2.748826 3.095414 2.828882 1.488188 0.000000 6 C 1.453668 2.395023 2.662009 2.828841 2.010155 7 H 3.358727 2.165889 1.091292 2.520265 3.682050 8 H 2.142997 1.088157 2.215792 3.446176 3.950042 9 H 1.088156 2.142998 3.402385 3.950035 3.446118 10 H 3.491204 2.951960 2.468817 1.087695 2.232120 11 H 2.951918 3.491202 3.590403 2.232109 1.087696 12 H 2.165889 3.358724 3.752382 3.682009 2.520186 13 C 2.531190 2.919745 2.544907 3.119578 2.723191 14 H 2.952797 3.443416 3.290629 4.181913 3.749247 15 H 3.421530 3.861498 3.291074 3.318365 2.740034 16 C 2.919767 2.531203 1.527707 2.723197 3.119567 17 H 3.443508 2.952868 2.165721 3.749268 4.181917 18 H 3.861483 3.421522 2.136282 2.739966 3.318296 19 O 3.970549 4.344685 3.782360 2.323052 1.412456 20 O 4.344674 3.970583 2.867344 1.412449 2.323054 21 C 4.685036 4.685059 3.706345 2.302894 2.302896 22 H 4.888772 4.888791 3.801034 2.941796 2.941795 23 H 5.695400 5.695425 4.714883 3.130608 3.130615 6 7 8 9 10 6 C 0.000000 7 H 3.752380 0.000000 8 H 3.402385 2.490008 0.000000 9 H 2.215799 4.280885 2.504301 0.000000 10 H 3.590367 2.674944 3.322997 4.175573 0.000000 11 H 2.468759 4.417764 4.175578 3.322934 2.552940 12 H 1.091293 4.841999 4.280885 2.490012 4.417734 13 C 1.527713 3.520210 3.996706 3.475121 4.088653 14 H 2.165717 4.202443 4.443788 3.738048 5.107798 15 H 2.136292 4.196532 4.948539 4.311840 4.383387 16 C 2.544914 2.203787 3.475133 3.996729 3.569889 17 H 3.290688 2.548724 3.738119 4.443892 4.494794 18 H 3.291031 2.492176 4.311838 4.948523 3.633592 19 O 2.867273 4.555290 5.268390 4.693772 3.173224 20 O 3.782299 3.111796 4.693824 5.268370 2.057685 21 C 3.706275 4.210142 5.575144 5.575106 3.160482 22 H 3.800974 4.307006 5.854312 5.854281 3.919168 23 H 4.714812 5.114245 6.531733 6.531691 3.779724 11 12 13 14 15 11 H 0.000000 12 H 2.674887 0.000000 13 C 3.569896 2.203784 0.000000 14 H 4.494779 2.548723 1.097544 0.000000 15 H 3.633670 2.492165 1.095666 1.753410 0.000000 16 C 4.088650 3.520212 1.556220 2.189281 2.205531 17 H 5.107819 4.202492 2.189282 2.305812 2.915989 18 H 4.383321 4.196485 2.205533 2.916037 2.354351 19 O 2.057682 3.111704 3.079725 4.076195 2.558130 20 O 3.173216 4.555222 3.611330 4.678213 3.453307 21 C 3.160475 4.210054 3.425585 4.445243 2.857020 22 H 3.919162 4.306926 3.084586 3.966288 2.358564 23 H 3.779719 5.114153 4.493088 5.487523 3.830191 16 17 18 19 20 16 C 0.000000 17 H 1.097545 0.000000 18 H 1.095666 1.753408 0.000000 19 O 3.611334 4.678209 3.453258 0.000000 20 O 3.079711 4.076168 2.558046 2.285702 0.000000 21 C 3.425582 4.445215 2.856963 1.419788 1.419792 22 H 3.084583 3.966244 2.358531 2.076247 2.076246 23 H 4.493083 5.487488 3.830133 2.063592 2.063593 21 22 23 21 C 0.000000 22 H 1.099682 0.000000 23 H 1.097075 1.798662 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9464392 1.0482991 0.9786965 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.6192359203 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000205 0.000000 0.000157 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.514946546 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 9.99D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-02 4.57D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.63D-07 8.69D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.72D-10 2.42D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.72D-13 6.04D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.73D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003143169 0.003889789 -0.003427289 2 6 0.003143265 -0.003889835 -0.003427066 3 6 0.036084542 -0.008159213 -0.014141900 4 6 -0.029010852 0.011333459 0.018629901 5 6 -0.029010849 -0.011332299 0.018631438 6 6 0.036084001 0.008159108 -0.014142363 7 1 0.001398167 -0.000575496 -0.000373676 8 1 -0.001594652 0.000265606 0.002023463 9 1 -0.001594696 -0.000265556 0.002023555 10 1 0.000274648 -0.001375034 0.000002886 11 1 0.000274414 0.001374870 0.000002986 12 1 0.001397897 0.000575506 -0.000373624 13 6 -0.000070407 0.000275669 0.000762250 14 1 -0.000938243 -0.000315033 -0.001230065 15 1 -0.000376181 0.000159622 0.001190763 16 6 -0.000071739 -0.000275982 0.000763474 17 1 -0.000938585 0.000314719 -0.001229974 18 1 -0.000376299 -0.000159506 0.001191069 19 8 -0.005955180 0.000880562 -0.002237450 20 8 -0.005955251 -0.000880892 -0.002237890 21 6 -0.005281552 -0.000000066 -0.001950767 22 1 -0.000135226 0.000000019 -0.000063516 23 1 -0.000490394 -0.000000015 -0.000386207 ------------------------------------------------------------------- Cartesian Forces: Max 0.036084542 RMS 0.009318381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003204 at pt 19 Maximum DWI gradient std dev = 0.002813984 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.10813 # OF POINTS ALONG THE PATH = 77 # 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 -2.124098 -0.678661 -0.723523 2 6 0 -2.124135 0.678549 -0.723570 3 6 0 -1.054919 1.326864 0.033647 4 6 0 0.603339 0.749617 -0.864143 5 6 0 0.603332 -0.749678 -0.864074 6 6 0 -1.054838 -1.326859 0.033742 7 1 0 -1.043751 2.417598 -0.010620 8 1 0 -2.758207 1.253962 -1.395041 9 1 0 -2.758138 -1.254157 -1.394953 10 1 0 0.549545 1.268634 -1.819693 11 1 0 0.549554 -1.268765 -1.819587 12 1 0 -1.043635 -2.417598 -0.010420 13 6 0 -0.815478 -0.777897 1.441861 14 1 0 -1.580176 -1.154787 2.132682 15 1 0 0.141286 -1.176156 1.797411 16 6 0 -0.815476 0.778028 1.441795 17 1 0 -1.580122 1.154980 2.132640 18 1 0 0.141314 1.176318 1.797242 19 8 0 1.777335 -1.142554 -0.176860 20 8 0 1.777325 1.142555 -0.176950 21 6 0 2.361067 0.000025 0.429946 22 1 0 2.167664 0.000069 1.512735 23 1 0 3.442172 0.000023 0.243813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357209 0.000000 3 C 2.395533 1.461818 0.000000 4 C 3.081990 2.732019 1.972070 0.000000 5 C 2.731973 3.081988 2.804947 1.499295 0.000000 6 C 1.461823 2.395533 2.653723 2.804906 1.971988 7 H 3.355921 2.167907 1.091689 2.494708 3.670546 8 H 2.141976 1.088127 2.224332 3.440379 3.949234 9 H 1.088127 2.141977 3.406394 3.949227 3.440321 10 H 3.484525 2.949280 2.452053 1.088737 2.233760 11 H 2.949236 3.484522 3.570168 2.233748 1.088738 12 H 2.167906 3.355918 3.744738 3.670506 2.494631 13 C 2.532039 2.919402 2.543702 3.108697 2.707611 14 H 2.946261 3.437323 3.292482 4.168387 3.729929 15 H 3.425576 3.863600 3.287382 3.317524 2.734752 16 C 2.919424 2.532052 1.530175 2.707618 3.108687 17 H 3.437414 2.946332 2.170520 3.729951 4.168392 18 H 3.863585 3.425569 2.136330 2.734687 3.317457 19 O 3.966764 4.340135 3.763509 2.330437 1.415944 20 O 4.340124 3.966798 2.846037 1.415937 2.330438 21 C 4.680578 4.680602 3.685990 2.307848 2.307850 22 H 4.886793 4.886812 3.785912 2.942530 2.942529 23 H 5.690317 5.690343 4.693453 3.138221 3.138228 6 7 8 9 10 6 C 0.000000 7 H 3.744736 0.000000 8 H 3.406394 2.491994 0.000000 9 H 2.224339 4.282206 2.508119 0.000000 10 H 3.570133 2.670479 3.334932 4.181584 0.000000 11 H 2.451994 4.404572 4.181587 3.334869 2.537399 12 H 1.091690 4.835196 4.282205 2.491996 4.404543 13 C 1.530181 3.517527 3.993828 3.471061 4.085255 14 H 2.170516 4.200409 4.431101 3.720441 5.101955 15 H 2.136341 4.193848 4.950180 4.313227 4.384873 16 C 2.543709 2.202228 3.471074 3.993851 3.569493 17 H 3.292541 2.544693 3.720513 4.431205 4.491029 18 H 3.287340 2.492693 4.313226 4.950165 3.641070 19 O 2.845967 4.545420 5.272418 4.697523 3.165469 20 O 3.763448 3.100302 4.697575 5.272398 2.054737 21 C 3.685920 4.198993 5.577625 5.577588 3.154656 22 H 3.785852 4.298632 5.855904 5.855874 3.915692 23 H 4.693383 5.102245 6.534746 6.534704 3.772892 11 12 13 14 15 11 H 0.000000 12 H 2.670422 0.000000 13 C 3.569497 2.202225 0.000000 14 H 4.491010 2.544691 1.097289 0.000000 15 H 3.641144 2.492682 1.095639 1.753937 0.000000 16 C 4.085252 3.517529 1.555925 2.190403 2.204698 17 H 5.101976 4.200457 2.190404 2.309767 2.917160 18 H 4.384808 4.193802 2.204700 2.917207 2.352474 19 O 2.054734 3.100212 3.078297 4.075171 2.564279 20 O 3.165461 4.545353 3.609891 4.678140 3.457043 21 C 3.154649 4.198907 3.423387 4.445931 2.860208 22 H 3.915686 4.298553 3.083730 3.970432 2.360244 23 H 3.772888 5.102155 4.490887 5.488660 3.833133 16 17 18 19 20 16 C 0.000000 17 H 1.097289 0.000000 18 H 1.095639 1.753935 0.000000 19 O 3.609896 4.678138 3.456994 0.000000 20 O 3.078284 4.075146 2.564197 2.285108 0.000000 21 C 3.423384 4.445904 2.860152 1.419310 1.419314 22 H 3.083728 3.970391 2.360212 2.076698 2.076698 23 H 4.490882 5.488628 3.833077 2.062554 2.062555 21 22 23 21 C 0.000000 22 H 1.099927 0.000000 23 H 1.097011 1.798482 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9511717 1.0533322 0.9826920 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3863240506 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000236 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.521173743 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 9.10D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.24D-02 4.68D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.78D-07 8.13D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.75D-10 2.34D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.85D-13 5.99D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.97D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004101548 0.003578730 -0.003458990 2 6 0.004101547 -0.003578743 -0.003458741 3 6 0.038215172 -0.008629043 -0.015033400 4 6 -0.030622183 0.011227333 0.019651274 5 6 -0.030621774 -0.011225967 0.019652592 6 6 0.038214099 0.008628744 -0.015033611 7 1 0.001597745 -0.000626685 -0.000452943 8 1 -0.001644078 0.000318372 0.002251499 9 1 -0.001644102 -0.000318311 0.002251585 10 1 -0.000032138 -0.001377650 0.000175175 11 1 -0.000032352 0.001377495 0.000175255 12 1 0.001597459 0.000626684 -0.000452891 13 6 0.000090485 0.000305393 0.000501906 14 1 -0.001015065 -0.000353800 -0.001405891 15 1 -0.000417341 0.000167124 0.001293928 16 6 0.000089122 -0.000305746 0.000503156 17 1 -0.001015430 0.000353470 -0.001405811 18 1 -0.000417456 -0.000167006 0.001294251 19 8 -0.006956410 0.000708366 -0.002175190 20 8 -0.006956472 -0.000708702 -0.002175646 21 6 -0.005934878 -0.000000057 -0.002189929 22 1 -0.000148587 0.000000015 -0.000072028 23 1 -0.000548911 -0.000000017 -0.000435551 ------------------------------------------------------------------- Cartesian Forces: Max 0.038215172 RMS 0.009846016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003206 at pt 19 Maximum DWI gradient std dev = 0.002369994 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.37165 # OF POINTS ALONG THE PATH = 78 # 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 -2.121924 -0.677020 -0.725119 2 6 0 -2.121961 0.676908 -0.725166 3 6 0 -1.036610 1.322729 0.026442 4 6 0 0.588692 0.754794 -0.854710 5 6 0 0.588685 -0.754855 -0.854640 6 6 0 -1.036529 -1.322723 0.026537 7 1 0 -1.034294 2.414085 -0.013367 8 1 0 -2.767656 1.256072 -1.382137 9 1 0 -2.767587 -1.256266 -1.382049 10 1 0 0.548531 1.261211 -1.818713 11 1 0 0.548538 -1.261343 -1.818607 12 1 0 -1.034180 -2.414084 -0.013167 13 6 0 -0.815392 -0.777743 1.442020 14 1 0 -1.586110 -1.156872 2.124454 15 1 0 0.138905 -1.175235 1.804894 16 6 0 -0.815391 0.777875 1.441953 17 1 0 -1.586058 1.157063 2.124413 18 1 0 0.138932 1.175398 1.804727 19 8 0 1.774708 -1.142337 -0.177608 20 8 0 1.774698 1.142337 -0.177699 21 6 0 2.358139 0.000025 0.428867 22 1 0 2.166792 0.000069 1.512288 23 1 0 3.438936 0.000023 0.241252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353929 0.000000 3 C 2.396194 1.469689 0.000000 4 C 3.068277 2.714864 1.934058 0.000000 5 C 2.714818 3.068275 2.781050 1.509649 0.000000 6 C 1.469694 2.396194 2.645452 2.781010 1.933977 7 H 3.353276 2.169668 1.092084 2.468843 3.658412 8 H 2.141376 1.088101 2.232725 3.434317 3.948051 9 H 1.088101 2.141376 3.410476 3.948045 3.434259 10 H 3.476207 2.944279 2.433321 1.089666 2.235077 11 H 2.944234 3.476204 3.548848 2.235066 1.089667 12 H 2.169667 3.353274 3.737023 3.658373 2.468767 13 C 2.532520 2.918874 2.542593 3.097594 2.691951 14 H 2.938949 3.430775 3.294241 4.154474 3.710304 15 H 3.429363 3.865637 3.283984 3.316748 2.729861 16 C 2.918895 2.532533 1.532800 2.691959 3.097585 17 H 3.430867 2.939020 2.175046 3.710328 4.154479 18 H 3.865623 3.429356 2.136797 2.729798 3.316683 19 O 3.962326 4.335147 3.744555 2.337564 1.419565 20 O 4.335135 3.962360 2.824476 1.419558 2.337566 21 C 4.675579 4.675602 3.665489 2.312616 2.312618 22 H 4.884416 4.884436 3.770802 2.943245 2.943243 23 H 5.684666 5.684691 4.671853 3.145585 3.145593 6 7 8 9 10 6 C 0.000000 7 H 3.737022 0.000000 8 H 3.410476 2.493807 0.000000 9 H 2.232732 4.283582 2.512338 0.000000 10 H 3.548813 2.663405 3.344806 4.186288 0.000000 11 H 2.433261 4.390104 4.186291 3.344741 2.522554 12 H 1.092085 4.828169 4.283581 2.493808 4.390075 13 C 1.532807 3.514802 3.990439 3.466325 4.080441 14 H 2.175041 4.198394 4.417525 3.701531 5.094348 15 H 2.136809 4.191143 4.951416 4.314031 4.385725 16 C 2.542601 2.200695 3.466338 3.990462 3.567329 17 H 3.294300 2.540601 3.701604 4.417629 4.485037 18 H 3.283942 2.493245 4.314031 4.951402 3.647526 19 O 2.824406 4.534931 5.276014 4.700649 3.158128 20 O 3.744494 3.087844 4.700701 5.275994 2.051961 21 C 3.665420 4.187106 5.579531 5.579494 3.149109 22 H 3.770743 4.289760 5.856963 5.856933 3.912136 23 H 4.671783 5.089431 6.537189 6.537148 3.766761 11 12 13 14 15 11 H 0.000000 12 H 2.663348 0.000000 13 C 3.567332 2.200692 0.000000 14 H 4.485016 2.540597 1.097024 0.000000 15 H 3.647598 2.493235 1.095610 1.754461 0.000000 16 C 4.080437 3.514804 1.555618 2.191589 2.203870 17 H 5.094369 4.198441 2.191589 2.313935 2.918425 18 H 4.385662 4.191098 2.203872 2.918471 2.350633 19 O 2.051958 3.087755 3.076482 4.073672 2.570457 20 O 3.158121 4.534865 3.608153 4.677746 3.460872 21 C 3.149102 4.187021 3.420921 4.446406 2.863509 22 H 3.912131 4.289682 3.082751 3.974611 2.362051 23 H 3.766758 5.089343 4.488438 5.489622 3.836198 16 17 18 19 20 16 C 0.000000 17 H 1.097025 0.000000 18 H 1.095610 1.754459 0.000000 19 O 3.608158 4.677744 3.460825 0.000000 20 O 3.076470 4.073649 2.570377 2.284674 0.000000 21 C 3.420919 4.446381 2.863454 1.418871 1.418874 22 H 3.082749 3.974571 2.362019 2.077155 2.077154 23 H 4.488434 5.489591 3.836143 2.061574 2.061575 21 22 23 21 C 0.000000 22 H 1.100188 0.000000 23 H 1.096961 1.798301 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560556 1.0586000 0.9868270 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.2109289148 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000263 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527689839 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.79D-02 8.78D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-02 4.76D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.95D-07 7.95D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.95D-10 2.37D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.96D-13 5.97D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005131847 0.003189507 -0.003391212 2 6 0.005131791 -0.003189479 -0.003390953 3 6 0.039551863 -0.008903265 -0.015577049 4 6 -0.031602234 0.010768975 0.020261995 5 6 -0.031601307 -0.010767395 0.020262982 6 6 0.039550103 0.008902714 -0.015576923 7 1 0.001785826 -0.000664357 -0.000532289 8 1 -0.001641171 0.000365099 0.002449182 9 1 -0.001641181 -0.000365025 0.002449260 10 1 -0.000350923 -0.001353843 0.000342317 11 1 -0.000351102 0.001353704 0.000342368 12 1 0.001785519 0.000664342 -0.000532232 13 6 0.000287368 0.000326573 0.000176532 14 1 -0.001074360 -0.000383192 -0.001570000 15 1 -0.000455436 0.000168326 0.001378135 16 6 0.000285992 -0.000326971 0.000177775 17 1 -0.001074749 0.000382852 -0.001569941 18 1 -0.000455551 -0.000168206 0.001378476 19 8 -0.007974676 0.000507811 -0.002052160 20 8 -0.007974746 -0.000508128 -0.002052619 21 6 -0.006545476 -0.000000040 -0.002411894 22 1 -0.000164152 0.000000011 -0.000081779 23 1 -0.000603243 -0.000000017 -0.000479972 ------------------------------------------------------------------- Cartesian Forces: Max 0.039551863 RMS 0.010176746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003198 at pt 19 Maximum DWI gradient std dev = 0.002083096 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.63516 # OF POINTS ALONG THE PATH = 79 # 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 -2.119321 -0.675613 -0.726623 2 6 0 -2.119357 0.675500 -0.726670 3 6 0 -1.018322 1.318616 0.019248 4 6 0 0.574102 0.759567 -0.845333 5 6 0 0.574096 -0.759627 -0.845263 6 6 0 -1.018243 -1.318612 0.019343 7 1 0 -1.024099 2.410484 -0.016467 8 1 0 -2.776732 1.258369 -1.368571 9 1 0 -2.776662 -1.258563 -1.368482 10 1 0 0.545826 1.254111 -1.816813 11 1 0 0.545832 -1.254244 -1.816707 12 1 0 -1.023987 -2.410484 -0.016266 13 6 0 -0.815212 -0.777587 1.442013 14 1 0 -1.592174 -1.159038 2.115584 15 1 0 0.136388 -1.174348 1.812597 16 6 0 -0.815212 0.777718 1.441948 17 1 0 -1.592124 1.159227 2.115543 18 1 0 0.136414 1.174511 1.812432 19 8 0 1.771797 -1.142197 -0.178287 20 8 0 1.771787 1.142197 -0.178377 21 6 0 2.355015 0.000025 0.427719 22 1 0 2.165851 0.000069 1.511800 23 1 0 3.435500 0.000023 0.238526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351113 0.000000 3 C 2.396971 1.477251 0.000000 4 C 3.054236 2.697382 1.896273 0.000000 5 C 2.697337 3.054234 2.757221 1.519194 0.000000 6 C 1.477256 2.396971 2.637228 2.757182 1.896193 7 H 3.350795 2.171209 1.092467 2.442702 3.645646 8 H 2.141161 1.088078 2.240909 3.427924 3.946416 9 H 1.088077 2.141162 3.414587 3.946410 3.427867 10 H 3.466317 2.937074 2.412848 1.090480 2.236035 11 H 2.937028 3.466313 3.526602 2.236024 1.090481 12 H 2.171207 3.350792 3.729274 3.645609 2.442628 13 C 2.532604 2.918123 2.541571 3.086258 2.676216 14 H 2.930823 3.423720 3.295861 4.140148 3.690375 15 H 3.432870 3.867584 3.280904 3.316054 2.725399 16 C 2.918145 2.532617 1.535545 2.676224 3.086249 17 H 3.423811 2.930894 2.179245 3.690400 4.140155 18 H 3.867570 3.432864 2.137684 2.725337 3.315991 19 O 3.957167 4.329645 3.725505 2.344383 1.423272 20 O 4.329633 3.957200 2.802657 1.423266 2.344384 21 C 4.669975 4.669999 3.644851 2.317157 2.317159 22 H 4.881576 4.881595 3.755694 2.943906 2.943904 23 H 5.678382 5.678407 4.650086 3.152659 3.152665 6 7 8 9 10 6 C 0.000000 7 H 3.729272 0.000000 8 H 3.414589 2.495452 0.000000 9 H 2.240916 4.285012 2.516931 0.000000 10 H 3.526568 2.653885 3.352660 4.189685 0.000000 11 H 2.412789 4.374447 4.189687 3.352595 2.508356 12 H 1.092468 4.820968 4.285011 2.495453 4.374419 13 C 1.535552 3.512064 3.986484 3.460854 4.074330 14 H 2.179240 4.196407 4.402995 3.681255 5.085083 15 H 2.137696 4.188464 4.952192 4.314188 4.386077 16 C 2.541579 2.199212 3.460867 3.986508 3.563550 17 H 3.295918 2.536486 3.681327 4.403098 4.476969 18 H 3.280863 2.493850 4.314189 4.952179 3.653132 19 O 2.802588 4.523799 5.279072 4.703040 3.151201 20 O 3.725445 3.074368 4.703092 5.279052 2.049384 21 C 3.644782 4.174449 5.580762 5.580725 3.143854 22 H 3.755636 4.280360 5.857387 5.857356 3.908550 23 H 4.650017 5.075762 6.538961 6.538920 3.761299 11 12 13 14 15 11 H 0.000000 12 H 2.653829 0.000000 13 C 3.563551 2.199208 0.000000 14 H 4.476946 2.536481 1.096755 0.000000 15 H 3.653200 2.493840 1.095580 1.754982 0.000000 16 C 4.074327 3.512065 1.555305 2.192824 2.203063 17 H 5.085104 4.196454 2.192825 2.318265 2.919778 18 H 4.386015 4.188419 2.203064 2.919824 2.348860 19 O 2.049381 3.074282 3.074236 4.071661 2.576667 20 O 3.151194 4.523735 3.606078 4.676983 3.464807 21 C 3.143848 4.174365 3.418159 4.446641 2.866940 22 H 3.908545 4.280283 3.081616 3.978799 2.363992 23 H 3.761296 5.075675 4.485712 5.490380 3.839399 16 17 18 19 20 16 C 0.000000 17 H 1.096756 0.000000 18 H 1.095580 1.754980 0.000000 19 O 3.606084 4.676983 3.464762 0.000000 20 O 3.074225 4.071640 2.576588 2.284394 0.000000 21 C 3.418158 4.446618 2.866886 1.418470 1.418473 22 H 3.081615 3.978760 2.363960 2.077605 2.077605 23 H 4.485708 5.490351 3.839345 2.060657 2.060658 21 22 23 21 C 0.000000 22 H 1.100461 0.000000 23 H 1.096924 1.798119 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9610986 1.0641263 0.9911230 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.0986626340 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000286 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.534371824 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.69D-02 8.57D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-02 4.82D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.12D-07 7.35D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.13D-10 2.37D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.08D-13 5.95D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006196137 0.002765433 -0.003239669 2 6 0.006196083 -0.002765360 -0.003239413 3 6 0.040099385 -0.008969303 -0.015752330 4 6 -0.031947646 0.010018875 0.020454191 5 6 -0.031946097 -0.010017076 0.020454746 6 6 0.040096793 0.008968448 -0.015751790 7 1 0.001953082 -0.000685711 -0.000605978 8 1 -0.001589283 0.000403069 0.002611589 9 1 -0.001589285 -0.000402978 0.002611658 10 1 -0.000656083 -0.001312018 0.000489389 11 1 -0.000656214 0.001311905 0.000489401 12 1 0.001952747 0.000685675 -0.000605912 13 6 0.000507803 0.000337024 -0.000193930 14 1 -0.001114831 -0.000401166 -0.001715925 15 1 -0.000490039 0.000163255 0.001441891 16 6 0.000506436 -0.000337469 -0.000192728 17 1 -0.001115243 0.000400822 -0.001715900 18 1 -0.000490156 -0.000163136 0.001442251 19 8 -0.008987224 0.000295244 -0.001877706 20 8 -0.008987323 -0.000295513 -0.001878147 21 6 -0.007104779 -0.000000012 -0.002613668 22 1 -0.000181431 0.000000007 -0.000092621 23 1 -0.000652834 -0.000000014 -0.000519400 ------------------------------------------------------------------- Cartesian Forces: Max 0.040099385 RMS 0.010313027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003228 at pt 19 Maximum DWI gradient std dev = 0.001888013 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.89867 # OF POINTS ALONG THE PATH = 80 # 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 -2.116247 -0.674412 -0.728032 2 6 0 -2.116284 0.674300 -0.728078 3 6 0 -1.000081 1.314550 0.012105 4 6 0 0.559592 0.763915 -0.836031 5 6 0 0.559587 -0.763974 -0.835961 6 6 0 -1.000003 -1.314545 0.012201 7 1 0 -1.013141 2.406830 -0.019918 8 1 0 -2.785358 1.260835 -1.354321 9 1 0 -2.785288 -1.261029 -1.354232 10 1 0 0.541564 1.247284 -1.814143 11 1 0 0.541570 -1.247418 -1.814037 12 1 0 -1.013031 -2.406830 -0.019716 13 6 0 -0.814930 -0.777428 1.441831 14 1 0 -1.598370 -1.161255 2.106046 15 1 0 0.133717 -1.173512 1.820540 16 6 0 -0.814930 0.777560 1.441766 17 1 0 -1.598323 1.161443 2.106005 18 1 0 0.133742 1.173676 1.820377 19 8 0 1.768563 -1.142131 -0.178893 20 8 0 1.768553 1.142131 -0.178984 21 6 0 2.351670 0.000025 0.426490 22 1 0 2.164820 0.000069 1.511257 23 1 0 3.431832 0.000023 0.235617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348712 0.000000 3 C 2.397832 1.484486 0.000000 4 C 3.039829 2.679551 1.858793 0.000000 5 C 2.679506 3.039828 2.733503 1.527889 0.000000 6 C 1.484491 2.397833 2.629095 2.733464 1.858716 7 H 3.348481 2.172574 1.092828 2.416340 3.632271 8 H 2.141292 1.088055 2.248826 3.421146 3.944262 9 H 1.088055 2.141293 3.418691 3.944256 3.421090 10 H 3.454926 2.927798 2.390894 1.091180 2.236588 11 H 2.927752 3.454923 3.503592 2.236578 1.091181 12 H 2.172572 3.348478 3.721538 3.632235 2.416269 13 C 2.532261 2.917113 2.540624 3.074688 2.660416 14 H 2.921850 3.416103 3.297294 4.125397 3.670152 15 H 3.436081 3.869414 3.278168 3.315473 2.721412 16 C 2.917134 2.532274 1.538366 2.660424 3.074681 17 H 3.416193 2.921920 2.183060 3.670177 4.125405 18 H 3.869401 3.436075 2.138982 2.721351 3.315412 19 O 3.951210 4.323547 3.706366 2.350840 1.427012 20 O 4.323535 3.951244 2.780571 1.427006 2.350841 21 C 4.663696 4.663720 3.624075 2.321429 2.321430 22 H 4.878203 4.878223 3.740576 2.944482 2.944480 23 H 5.671390 5.671415 4.628152 3.159387 3.159393 6 7 8 9 10 6 C 0.000000 7 H 3.721537 0.000000 8 H 3.418692 2.496936 0.000000 9 H 2.248833 4.286501 2.521864 0.000000 10 H 3.503560 2.642139 3.358575 4.191790 0.000000 11 H 2.390836 4.357697 4.191792 3.358510 2.494703 12 H 1.092829 4.813660 4.286500 2.496936 4.357670 13 C 1.538373 3.509345 3.981906 3.454584 4.067052 14 H 2.183055 4.194455 4.387437 3.659543 5.074275 15 H 2.138995 4.185859 4.952452 4.313632 4.386059 16 C 2.540632 2.197801 3.454598 3.981930 3.558323 17 H 3.297351 2.532385 3.659615 4.387539 4.466995 18 H 3.278128 2.494532 4.313635 4.952441 3.658069 19 O 2.780503 4.512014 5.281484 4.704585 3.144658 20 O 3.706307 3.059834 4.704637 5.281464 2.047023 21 C 3.624009 4.161003 5.581217 5.581180 3.138882 22 H 3.740519 4.270413 5.857075 5.857044 3.904970 23 H 4.628084 5.061206 6.539954 6.539913 3.756438 11 12 13 14 15 11 H 0.000000 12 H 2.642083 0.000000 13 C 3.558323 2.197798 0.000000 14 H 4.466970 2.532379 1.096487 0.000000 15 H 3.658135 2.494523 1.095551 1.755503 0.000000 16 C 4.067048 3.509347 1.554988 2.194094 2.202290 17 H 5.074296 4.194500 2.194095 2.322698 2.921210 18 H 4.385999 4.185816 2.202291 2.921254 2.347189 19 O 2.047021 3.059749 3.071513 4.069097 2.582913 20 O 3.144652 4.511951 3.603628 4.675802 3.468860 21 C 3.138875 4.160921 3.415070 4.446605 2.870519 22 H 3.904964 4.270337 3.080297 3.982970 2.366079 23 H 3.756436 5.061121 4.482675 5.490902 3.842751 16 17 18 19 20 16 C 0.000000 17 H 1.096487 0.000000 18 H 1.095551 1.755501 0.000000 19 O 3.603635 4.675803 3.468815 0.000000 20 O 3.071502 4.069078 2.582836 2.284262 0.000000 21 C 3.415069 4.446584 2.870467 1.418105 1.418109 22 H 3.080297 3.982934 2.366049 2.078039 2.078039 23 H 4.482672 5.490875 3.842697 2.059805 2.059807 21 22 23 21 C 0.000000 22 H 1.100741 0.000000 23 H 1.096897 1.797937 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9663017 1.0699375 0.9956037 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 659.0550372119 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000304 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.541096552 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.61D-02 8.34D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-02 4.86D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-04 1.69D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.30D-07 6.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-10 2.38D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.24D-13 5.90D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.65D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007256603 0.002337548 -0.003018345 2 6 0.007256618 -0.002337432 -0.003018110 3 6 0.039856885 -0.008814494 -0.015542956 4 6 -0.031645837 0.009031720 0.020214919 5 6 -0.031643582 -0.009029707 0.020214959 6 6 0.039853337 0.008813289 -0.015541942 7 1 0.002090245 -0.000688398 -0.000668374 8 1 -0.001492730 0.000429772 0.002734003 9 1 -0.001492734 -0.000429661 0.002734063 10 1 -0.000926768 -0.001259025 0.000605570 11 1 -0.000926840 0.001258946 0.000605535 12 1 0.002089874 0.000688334 -0.000668293 13 6 0.000738397 0.000334992 -0.000587534 14 1 -0.001135506 -0.000406172 -0.001837390 15 1 -0.000520706 0.000152245 0.001483756 16 6 0.000737068 -0.000335488 -0.000586412 17 1 -0.001135940 0.000405831 -0.001837411 18 1 -0.000520827 -0.000152128 0.001484136 19 8 -0.009968408 0.000085016 -0.001659964 20 8 -0.009968564 -0.000085206 -0.001660367 21 6 -0.007603737 0.000000026 -0.002791618 22 1 -0.000199762 0.000000002 -0.000104398 23 1 -0.000697089 -0.000000010 -0.000553827 ------------------------------------------------------------------- Cartesian Forces: Max 0.039856885 RMS 0.010254976 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= -0.0013059048 Current lowest Hessian eigenvalue = 0.0002063471 Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003321 at pt 19 Maximum DWI gradient std dev = 0.001780035 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.16218 # OF POINTS ALONG THE PATH = 81 # 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 -2.112652 -0.673394 -0.729340 2 6 0 -2.112689 0.673282 -0.729387 3 6 0 -0.981908 1.310556 0.005059 4 6 0 0.545192 0.767818 -0.826830 5 6 0 0.545188 -0.767876 -0.826760 6 6 0 -0.981831 -1.310552 0.005156 7 1 0 -1.001399 2.403162 -0.023710 8 1 0 -2.793465 1.263453 -1.339351 9 1 0 -2.793395 -1.263646 -1.339261 10 1 0 0.535892 1.240659 -1.810854 11 1 0 0.535897 -1.240793 -1.810748 12 1 0 -1.001292 -2.403163 -0.023509 13 6 0 -0.814538 -0.777272 1.441465 14 1 0 -1.604708 -1.163493 2.095810 15 1 0 0.130864 -1.172744 1.828750 16 6 0 -0.814538 0.777403 1.441400 17 1 0 -1.604663 1.163679 2.095769 18 1 0 0.130889 1.172909 1.828588 19 8 0 1.764960 -1.142135 -0.179425 20 8 0 1.764950 1.142135 -0.179516 21 6 0 2.348070 0.000025 0.425171 22 1 0 2.163673 0.000069 1.510644 23 1 0 3.427895 0.000023 0.232498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346675 0.000000 3 C 2.398746 1.491374 0.000000 4 C 3.025018 2.661347 1.821713 0.000000 5 C 2.661303 3.025017 2.709949 1.535694 0.000000 6 C 1.491379 2.398747 2.621108 2.709912 1.821639 7 H 3.346340 2.173806 1.093159 2.389832 3.618329 8 H 2.141727 1.088032 2.256412 3.413936 3.941529 9 H 1.088032 2.141728 3.422748 3.941522 3.413882 10 H 3.442101 2.916585 2.367729 1.091773 2.236681 11 H 2.916539 3.442097 3.479982 2.236672 1.091774 12 H 2.173804 3.346338 3.713879 3.618295 2.389765 13 C 2.531459 2.915802 2.539744 3.062896 2.644577 14 H 2.911989 3.407862 3.298490 4.110214 3.649655 15 H 3.438973 3.871098 3.275803 3.315050 2.717961 16 C 2.915823 2.531472 1.541214 2.644585 3.062890 17 H 3.407951 2.912059 2.186427 3.649681 4.110224 18 H 3.871086 3.438969 2.140682 2.717903 3.314991 19 O 3.944363 4.316753 3.687141 2.356880 1.430718 20 O 4.316741 3.944397 2.758198 1.430712 2.356881 21 C 4.656654 4.656678 3.603156 2.325377 2.325378 22 H 4.874222 4.874241 3.725432 2.944946 2.944943 23 H 5.663593 5.663619 4.606038 3.165701 3.165706 6 7 8 9 10 6 C 0.000000 7 H 3.713878 0.000000 8 H 3.422750 2.498268 0.000000 9 H 2.256418 4.288054 2.527099 0.000000 10 H 3.479950 2.628414 3.362655 4.192624 0.000000 11 H 2.367672 4.339954 4.192626 3.362590 2.481453 12 H 1.093160 4.806325 4.288053 2.498267 4.339928 13 C 1.541220 3.506682 3.976637 3.447445 4.058729 14 H 2.186421 4.192539 4.370760 3.636306 5.062030 15 H 2.140695 4.183388 4.952132 4.312290 4.385804 16 C 2.539752 2.196488 3.447458 3.976661 3.551820 17 H 3.298546 2.528327 3.636379 4.370861 4.455290 18 H 3.275764 2.495318 4.312294 4.952122 3.662535 19 O 2.758133 4.499569 5.283135 4.705166 3.138451 20 O 3.687084 3.044200 4.705218 5.283115 2.044885 21 C 3.603091 4.146747 5.580785 5.580748 3.134162 22 H 3.725376 4.259904 5.855922 5.855892 3.901421 23 H 4.605972 5.045728 6.540052 6.540011 3.752086 11 12 13 14 15 11 H 0.000000 12 H 2.628360 0.000000 13 C 3.551818 2.196484 0.000000 14 H 4.455263 2.528321 1.096223 0.000000 15 H 3.662598 2.495308 1.095524 1.756023 0.000000 16 C 4.058726 3.506684 1.554675 2.195381 2.201567 17 H 5.062051 4.192583 2.195382 2.327172 2.922709 18 H 4.385745 4.183346 2.201568 2.922752 2.345653 19 O 2.044883 3.044117 3.068259 4.065933 2.589203 20 O 3.138445 4.499507 3.600758 4.674144 3.473044 21 C 3.134156 4.146667 3.411617 4.446264 2.874269 22 H 3.901415 4.259830 3.078764 3.987104 2.368333 23 H 3.752084 5.045645 4.479288 5.491156 3.846273 16 17 18 19 20 16 C 0.000000 17 H 1.096223 0.000000 18 H 1.095523 1.756021 0.000000 19 O 3.600765 4.674146 3.473000 0.000000 20 O 3.068250 4.065916 2.589128 2.284270 0.000000 21 C 3.411616 4.446244 2.874218 1.417773 1.417777 22 H 3.078764 3.987069 2.368302 2.078445 2.078445 23 H 4.479286 5.491131 3.846221 2.059019 2.059020 21 22 23 21 C 0.000000 22 H 1.101024 0.000000 23 H 1.096880 1.797752 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9716607 1.0760656 1.0002973 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.0860432735 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000319 0.000000 0.000238 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547738660 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.55D-02 8.08D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-02 4.87D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-04 1.62D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.51D-07 7.53D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.51D-10 2.31D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.45D-13 6.04D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.97D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008275057 0.001925769 -0.002738193 2 6 0.008275219 -0.001925611 -0.002738000 3 6 0.038812869 -0.008426279 -0.014934842 4 6 -0.030672419 0.007854255 0.019525053 5 6 -0.030669419 -0.007852049 0.019524524 6 6 0.038808287 0.008424693 -0.014933319 7 1 0.002188282 -0.000670464 -0.000714114 8 1 -0.001356378 0.000442818 0.002811291 9 1 -0.001356395 -0.000442684 0.002811343 10 1 -0.001146899 -0.001199343 0.000683379 11 1 -0.001146905 0.001199304 0.000683292 12 1 0.002187865 0.000670367 -0.000714012 13 6 0.000964957 0.000319375 -0.000981256 14 1 -0.001135511 -0.000397006 -0.001928004 15 1 -0.000546743 0.000135760 0.001501952 16 6 0.000963696 -0.000319926 -0.000980257 17 1 -0.001135965 0.000396674 -0.001928083 18 1 -0.000546871 -0.000135649 0.001502355 19 8 -0.010888638 -0.000110650 -0.001405800 20 8 -0.010888880 0.000110575 -0.001406140 21 6 -0.008031559 0.000000076 -0.002941404 22 1 -0.000218410 -0.000000003 -0.000116786 23 1 -0.000735240 -0.000000003 -0.000582978 ------------------------------------------------------------------- Cartesian Forces: Max 0.038812869 RMS 0.009999707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003476 at pt 19 Maximum DWI gradient std dev = 0.001758654 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.42569 # OF POINTS ALONG THE PATH = 82 # 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 -2.108471 -0.672533 -0.730544 2 6 0 -2.108508 0.672421 -0.730591 3 6 0 -0.963826 1.306673 -0.001834 4 6 0 0.530946 0.771254 -0.817770 5 6 0 0.530943 -0.771311 -0.817700 6 6 0 -0.963752 -1.306670 -0.001737 7 1 0 -0.988850 2.399529 -0.027827 8 1 0 -2.800984 1.266201 -1.323601 9 1 0 -2.800915 -1.266393 -1.323512 10 1 0 0.528954 1.234150 -1.807095 11 1 0 0.528959 -1.234284 -1.806990 12 1 0 -0.988745 -2.399530 -0.027625 13 6 0 -0.814029 -0.777120 1.440902 14 1 0 -1.611203 -1.165714 2.084836 15 1 0 0.127795 -1.172062 1.837264 16 6 0 -0.814030 0.777251 1.440838 17 1 0 -1.611161 1.165898 2.084794 18 1 0 0.127820 1.172227 1.837106 19 8 0 1.760926 -1.142205 -0.179877 20 8 0 1.760916 1.142205 -0.179968 21 6 0 2.344167 0.000025 0.423744 22 1 0 2.162384 0.000069 1.509943 23 1 0 3.423635 0.000023 0.229129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344955 0.000000 3 C 2.399685 1.497884 0.000000 4 C 3.009759 2.642741 1.785152 0.000000 5 C 2.642699 3.009759 2.686631 1.542565 0.000000 6 C 1.497888 2.399686 2.613342 2.686596 1.785083 7 H 3.344388 2.174951 1.093452 2.363275 3.603873 8 H 2.142424 1.088007 2.263594 3.406258 3.938163 9 H 1.088007 2.142425 3.426718 3.938157 3.406205 10 H 3.427888 2.903550 2.343634 1.092265 2.236243 11 H 2.903504 3.427885 3.455931 2.236235 1.092265 12 H 2.174949 3.344386 3.706376 3.603840 2.363212 13 C 2.530158 2.914143 2.538921 3.050904 2.628738 14 H 2.901184 3.398924 3.299391 4.094602 3.628920 15 H 3.441520 3.872603 3.273843 3.314847 2.715136 16 C 2.914164 2.530171 1.544030 2.628746 3.050900 17 H 3.399011 2.901252 2.189264 3.628945 4.094613 18 H 3.872591 3.441516 2.142770 2.715079 3.314791 19 O 3.936503 4.309138 3.667830 2.362431 1.434307 20 O 4.309126 3.936536 2.735507 1.434302 2.362431 21 C 4.648732 4.648755 3.582076 2.328932 2.328932 22 H 4.869536 4.869555 3.710239 2.945261 2.945259 23 H 5.654865 5.654890 4.583720 3.171505 3.171509 6 7 8 9 10 6 C 0.000000 7 H 3.706376 0.000000 8 H 3.426720 2.499459 0.000000 9 H 2.263598 4.289681 2.532594 0.000000 10 H 3.455902 2.612974 3.365008 4.192207 0.000000 11 H 2.343580 4.321316 4.192209 3.364944 2.468435 12 H 1.093453 4.799060 4.289680 2.499457 4.321291 13 C 1.544036 3.504116 3.970596 3.439344 4.049482 14 H 2.189257 4.190660 4.352842 3.611424 5.048440 15 H 2.142783 4.181116 4.951156 4.310075 4.385447 16 C 2.538930 2.195296 3.439358 3.970620 3.544211 17 H 3.299445 2.524338 3.611495 4.352942 4.442021 18 H 3.273805 2.496236 4.310080 4.951147 3.666735 19 O 2.735444 4.486454 5.283895 4.704648 3.132516 20 O 3.667775 3.027412 4.704700 5.283875 2.042970 21 C 3.582013 4.131651 5.579337 5.579300 3.129651 22 H 3.710185 4.248814 5.853810 5.853779 3.897922 23 H 4.583657 5.029282 6.539118 6.539077 3.748127 11 12 13 14 15 11 H 0.000000 12 H 2.612923 0.000000 13 C 3.544209 2.195293 0.000000 14 H 4.441994 2.524331 1.095967 0.000000 15 H 3.666796 2.496227 1.095497 1.756544 0.000000 16 C 4.049479 3.504119 1.554372 2.196664 2.200911 17 H 5.048463 4.190703 2.196665 2.331612 2.924261 18 H 4.385390 4.181075 2.200912 2.924302 2.344290 19 O 2.042968 3.027332 3.064409 4.062109 2.595547 20 O 3.132510 4.486394 3.597412 4.671939 3.477376 21 C 3.129645 4.131574 3.407751 4.445574 2.878217 22 H 3.897916 4.248742 3.076983 3.991179 2.370777 23 H 3.748125 5.029202 4.475504 5.491101 3.849992 16 17 18 19 20 16 C 0.000000 17 H 1.095967 0.000000 18 H 1.095497 1.756543 0.000000 19 O 3.597419 4.671942 3.477334 0.000000 20 O 3.064400 4.062094 2.595475 2.284410 0.000000 21 C 3.407751 4.445556 2.878167 1.417469 1.417472 22 H 3.076983 3.991147 2.370747 2.078810 2.078810 23 H 4.475503 5.491077 3.849942 2.058293 2.058294 21 22 23 21 C 0.000000 22 H 1.101305 0.000000 23 H 1.096871 1.797565 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9771659 1.0825526 1.0052400 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 661.1987761431 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000330 0.000000 0.000245 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.554168727 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.52D-02 7.80D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-02 4.85D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-04 1.60D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.74D-07 6.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.72D-10 2.46D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.68D-13 5.92D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.30D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009210124 0.001540983 -0.002406773 2 6 0.009210519 -0.001540785 -0.002406644 3 6 0.036947019 -0.007793439 -0.013916788 4 6 -0.028994212 0.006526977 0.018360495 5 6 -0.028990500 -0.006524623 0.018359386 6 6 0.036941402 0.007791464 -0.013914761 7 1 0.002238243 -0.000630321 -0.000738054 8 1 -0.001185385 0.000439721 0.002837434 9 1 -0.001185430 -0.000439559 0.002837479 10 1 -0.001304357 -0.001134783 0.000717918 11 1 -0.001304296 0.001134787 0.000717776 12 1 0.002237775 0.000630189 -0.000737927 13 6 0.001172358 0.000289828 -0.001350964 14 1 -0.001113821 -0.000372685 -0.001980761 15 1 -0.000567036 0.000114359 0.001494015 16 6 0.001171202 -0.000290438 -0.001350134 17 1 -0.001114291 0.000372369 -0.001980911 18 1 -0.000567174 -0.000114256 0.001494443 19 8 -0.011712558 -0.000281302 -0.001121123 20 8 -0.011712921 0.000281376 -0.001121371 21 6 -0.008373889 0.000000140 -0.003057416 22 1 -0.000236609 -0.000000008 -0.000129262 23 1 -0.000766163 0.000000006 -0.000606057 ------------------------------------------------------------------- Cartesian Forces: Max 0.036947019 RMS 0.009542434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003682 at pt 19 Maximum DWI gradient std dev = 0.001831409 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 3.68919 # OF POINTS ALONG THE PATH = 83 # 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 -2.103610 -0.671811 -0.731637 2 6 0 -2.103646 0.671699 -0.731683 3 6 0 -0.945866 1.302949 -0.008505 4 6 0 0.516915 0.774190 -0.808907 5 6 0 0.516915 -0.774246 -0.808838 6 6 0 -0.945795 -1.302947 -0.008407 7 1 0 -0.975458 2.395992 -0.032242 8 1 0 -2.807842 1.269051 -1.306988 9 1 0 -2.807774 -1.269242 -1.306898 10 1 0 0.520887 1.227661 -1.803021 11 1 0 0.520894 -1.227794 -1.802917 12 1 0 -0.975356 -2.395994 -0.032039 13 6 0 -0.813394 -0.776978 1.440132 14 1 0 -1.617882 -1.167873 2.073067 15 1 0 0.124467 -1.171488 1.846135 16 6 0 -0.813396 0.777108 1.440068 17 1 0 -1.617843 1.168056 2.073024 18 1 0 0.124490 1.171653 1.845979 19 8 0 1.756378 -1.142337 -0.180242 20 8 0 1.756367 1.142338 -0.180333 21 6 0 2.339897 0.000025 0.422189 22 1 0 2.160915 0.000069 1.509132 23 1 0 3.418976 0.000023 0.225451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343510 0.000000 3 C 2.400618 1.503967 0.000000 4 C 2.994001 2.623701 1.749273 0.000000 5 C 2.623662 2.994002 2.663644 1.548436 0.000000 6 C 1.503971 2.400620 2.605896 2.663610 1.749209 7 H 3.342648 2.176054 1.093701 2.336798 3.588967 8 H 2.143342 1.087978 2.270278 3.398085 3.934110 9 H 1.087978 2.143343 3.430552 3.934103 3.398034 10 H 3.412307 2.888777 2.318905 1.092664 2.235184 11 H 2.888733 3.412305 3.431612 2.235177 1.092664 12 H 2.176052 3.342646 3.699135 3.588936 2.336740 13 C 2.528299 2.912078 2.538148 3.038754 2.612967 14 H 2.889355 3.389191 3.299926 4.078571 3.608001 15 H 3.443677 3.873883 3.272329 3.314955 2.713060 16 C 2.912099 2.528312 1.546746 2.612973 3.038751 17 H 3.389277 2.889421 2.191463 3.608025 4.078584 18 H 3.873873 3.443674 2.145230 2.713004 3.314902 19 O 3.927459 4.300534 3.648429 2.367396 1.437669 20 O 4.300522 3.927492 2.712450 1.437665 2.367394 21 C 4.639766 4.639789 3.560807 2.331993 2.331992 22 H 4.864015 4.864034 3.694971 2.945387 2.945384 23 H 5.645027 5.645052 4.561162 3.176664 3.176666 6 7 8 9 10 6 C 0.000000 7 H 3.699135 0.000000 8 H 3.430554 2.500521 0.000000 9 H 2.270282 4.291395 2.538292 0.000000 10 H 3.431584 2.596095 3.365740 4.190542 0.000000 11 H 2.318855 4.301882 4.190545 3.365677 2.455455 12 H 1.093702 4.791986 4.291393 2.500518 4.301859 13 C 1.546751 3.501698 3.963675 3.430167 4.039421 14 H 2.191456 4.188815 4.333517 3.584728 5.033584 15 H 2.145243 4.179120 4.949429 4.306879 4.385134 16 C 2.538157 2.194253 3.430181 3.963700 3.535667 17 H 3.299978 2.520442 3.584798 4.333615 4.427351 18 H 3.272293 2.497320 4.306885 4.949421 3.670895 19 O 2.712390 4.472651 5.283602 4.702864 3.126777 20 O 3.648377 3.009394 4.702916 5.283583 2.041275 21 C 3.560748 4.115671 5.576711 5.576674 3.125291 22 H 3.694919 4.237112 5.850589 5.850559 3.894487 23 H 4.561102 5.011799 6.536977 6.536937 3.744424 11 12 13 14 15 11 H 0.000000 12 H 2.596047 0.000000 13 C 3.535665 2.194250 0.000000 14 H 4.427324 2.520434 1.095721 0.000000 15 H 3.670954 2.497311 1.095473 1.757069 0.000000 16 C 4.039420 3.501701 1.554086 2.197916 2.200342 17 H 5.033607 4.188857 2.197918 2.335929 2.925847 18 H 4.385080 4.179081 2.200342 2.925887 2.343141 19 O 2.041273 3.009317 3.059874 4.057546 2.601958 20 O 3.126771 4.472594 3.593516 4.669095 3.481876 21 C 3.125285 4.115596 3.403409 4.444480 2.882394 22 H 3.894482 4.237042 3.074912 3.995175 2.373444 23 H 3.744422 5.011721 4.471257 5.490683 3.853939 16 17 18 19 20 16 C 0.000000 17 H 1.095722 0.000000 18 H 1.095472 1.757068 0.000000 19 O 3.593524 4.669099 3.481836 0.000000 20 O 3.059866 4.057533 2.601888 2.284675 0.000000 21 C 3.403410 4.444464 2.882346 1.417184 1.417187 22 H 3.074913 3.995144 2.373416 2.079117 2.079117 23 H 4.471256 5.490662 3.853890 2.057622 2.057623 21 22 23 21 C 0.000000 22 H 1.101581 0.000000 23 H 1.096867 1.797374 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828010 1.0894559 1.0104797 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 662.4020983407 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000339 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.560252695 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.50D-02 7.51D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-02 4.80D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-04 1.61D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.99D-07 7.44D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.94D-10 2.55D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.91D-13 6.11D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.55D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010013284 0.001188260 -0.002028326 2 6 0.010013995 -0.001188028 -0.002028291 3 6 0.034237725 -0.006909330 -0.012485026 4 6 -0.026579217 0.005090586 0.016696991 5 6 -0.026574929 -0.005088170 0.016695354 6 6 0.034231184 0.006906997 -0.012482563 7 1 0.002231158 -0.000566986 -0.000735227 8 1 -0.000985151 0.000417769 0.002804860 9 1 -0.000985239 -0.000417576 0.002804900 10 1 -0.001389855 -0.001064437 0.000705958 11 1 -0.001389730 0.001064486 0.000705764 12 1 0.002230636 0.000566818 -0.000735072 13 6 0.001344489 0.000246741 -0.001670691 14 1 -0.001068989 -0.000332433 -0.001987601 15 1 -0.000579930 0.000088766 0.001456723 16 6 0.001343474 -0.000247414 -0.001670071 17 1 -0.001069468 0.000332139 -0.001987832 18 1 -0.000580083 -0.000088672 0.001457176 19 8 -0.012395288 -0.000418072 -0.000811290 20 8 -0.012395802 0.000418331 -0.000811416 21 6 -0.008610695 0.000000218 -0.003131391 22 1 -0.000253511 -0.000000012 -0.000141262 23 1 -0.000788058 0.000000019 -0.000621666 ------------------------------------------------------------------- Cartesian Forces: Max 0.034237725 RMS 0.008879411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003905 at pt 19 Maximum DWI gradient std dev = 0.002015759 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 3.95269 # OF POINTS ALONG THE PATH = 84 # 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 -2.097937 -0.671210 -0.732601 2 6 0 -2.097973 0.671098 -0.732648 3 6 0 -0.928069 1.299454 -0.014861 4 6 0 0.503197 0.776579 -0.800332 5 6 0 0.503199 -0.776633 -0.800263 6 6 0 -0.928002 -1.299454 -0.014762 7 1 0 -0.961175 2.392631 -0.036916 8 1 0 -2.813946 1.271961 -1.289395 9 1 0 -2.813878 -1.272151 -1.289305 10 1 0 0.511823 1.221086 -1.798801 11 1 0 0.511831 -1.221220 -1.798698 12 1 0 -0.961076 -2.392634 -0.036712 13 6 0 -0.812625 -0.776849 1.439140 14 1 0 -1.624783 -1.169910 2.060431 15 1 0 0.120819 -1.171048 1.855430 16 6 0 -0.812627 0.776979 1.439077 17 1 0 -1.624747 1.170091 2.060387 18 1 0 0.120841 1.171215 1.855277 19 8 0 1.751197 -1.142529 -0.180507 20 8 0 1.751186 1.142530 -0.180598 21 6 0 2.335166 0.000025 0.420473 22 1 0 2.159216 0.000069 1.508180 23 1 0 3.413814 0.000023 0.221387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342308 0.000000 3 C 2.401512 1.509544 0.000000 4 C 2.977680 2.604187 1.714318 0.000000 5 C 2.604151 2.977683 2.641122 1.553212 0.000000 6 C 1.509547 2.401513 2.598908 2.641091 1.714261 7 H 3.341156 2.177160 1.093900 2.310587 3.573699 8 H 2.144435 1.087944 2.276340 3.389399 3.929305 9 H 1.087944 2.144436 3.434186 3.929297 3.389351 10 H 3.395352 2.872317 2.293877 1.092978 2.233391 11 H 2.872274 3.395350 3.407225 2.233385 1.092979 12 H 2.177158 3.341155 3.692300 3.573671 2.310535 13 C 2.525796 2.909524 2.537417 3.026510 2.597368 14 H 2.876388 3.378537 3.300002 4.062153 3.586997 15 H 3.445377 3.874879 3.271320 3.315499 2.711915 16 C 2.909546 2.525809 1.549272 2.597372 3.026509 17 H 3.378621 2.876452 2.192886 3.587019 4.062168 18 H 3.874870 3.445374 2.148040 2.711861 3.315449 19 O 3.916986 4.290712 3.628938 2.371637 1.440651 20 O 4.290700 3.917018 2.688960 1.440648 2.371634 21 C 4.629529 4.629551 3.539313 2.334419 2.334416 22 H 4.857475 4.857494 3.679590 2.945266 2.945262 23 H 5.633830 5.633854 4.538312 3.180980 3.180981 6 7 8 9 10 6 C 0.000000 7 H 3.692300 0.000000 8 H 3.434188 2.501472 0.000000 9 H 2.276342 4.293206 2.544113 0.000000 10 H 3.407200 2.578077 3.364940 4.187614 0.000000 11 H 2.293832 4.281768 4.187616 3.364879 2.442306 12 H 1.093901 4.785265 4.293204 2.501469 4.281748 13 C 1.549277 3.499488 3.955732 3.419759 4.028668 14 H 2.192877 4.186997 4.312561 3.556000 5.017531 15 H 2.148052 4.177499 4.946823 4.302560 4.385042 16 C 2.537426 2.193388 3.419772 3.955756 3.526365 17 H 3.300052 2.516667 3.556067 4.312657 4.411446 18 H 3.271287 2.498602 4.302567 4.946818 3.675274 19 O 2.688904 4.458132 5.282038 4.699590 3.121153 20 O 3.628889 2.990034 4.699640 5.282019 2.039797 21 C 3.539257 4.098735 5.572685 5.572650 3.121016 22 H 3.679542 4.224750 5.846065 5.846035 3.891132 23 H 4.538256 4.993177 6.533397 6.533357 3.740815 11 12 13 14 15 11 H 0.000000 12 H 2.578034 0.000000 13 C 3.526364 2.193385 0.000000 14 H 4.411420 2.516659 1.095491 0.000000 15 H 3.675331 2.498593 1.095449 1.757598 0.000000 16 C 4.028668 3.499491 1.553828 2.199103 2.199882 17 H 5.017555 4.187038 2.199105 2.340001 2.927445 18 H 4.384991 4.177461 2.199882 2.927483 2.342263 19 O 2.039795 2.989961 3.054531 4.052134 2.608445 20 O 3.121147 4.458078 3.588969 4.665486 3.486567 21 C 3.121011 4.098664 3.398501 4.442905 2.886841 22 H 3.891127 4.224683 3.072492 3.999060 2.376376 23 H 3.740813 4.993104 4.466457 5.489834 3.858150 16 17 18 19 20 16 C 0.000000 17 H 1.095491 0.000000 18 H 1.095449 1.757597 0.000000 19 O 3.588977 4.665491 3.486529 0.000000 20 O 3.054523 4.052122 2.608378 2.285059 0.000000 21 C 3.398502 4.442891 2.886795 1.416907 1.416911 22 H 3.072494 3.999032 2.376348 2.079345 2.079345 23 H 4.466456 5.489815 3.858102 2.056997 2.056999 21 22 23 21 C 0.000000 22 H 1.101847 0.000000 23 H 1.096866 1.797179 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9885377 1.0968551 1.0160825 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.7072782119 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000345 0.000000 0.000253 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.565853887 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.51D-02 7.42D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-02 4.72D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.25D-04 1.69D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.25D-07 8.20D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.14D-10 2.29D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.09D-13 6.36D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010622928 0.000868674 -0.001604780 2 6 0.010624030 -0.000868410 -0.001604870 3 6 0.030678908 -0.005778127 -0.010653992 4 6 -0.023414541 0.003595884 0.014519579 5 6 -0.023409952 -0.003593541 0.014517552 6 6 0.030671708 0.005775518 -0.010651239 7 1 0.002157734 -0.000480555 -0.000700808 8 1 -0.000761610 0.000373949 0.002703761 9 1 -0.000761755 -0.000373721 0.002703802 10 1 -0.001396283 -0.000984768 0.000646182 11 1 -0.001396106 0.000984858 0.000645947 12 1 0.002157163 0.000480357 -0.000700627 13 6 0.001463999 0.000191061 -0.001910809 14 1 -0.000999006 -0.000275834 -0.001938948 15 1 -0.000583049 0.000060041 0.001386244 16 6 0.001463153 -0.000191799 -0.001910432 17 1 -0.000999486 0.000275565 -0.001939267 18 1 -0.000583223 -0.000059957 0.001386716 19 8 -0.012877296 -0.000513095 -0.000481670 20 8 -0.012877989 0.000513571 -0.000481644 21 6 -0.008712939 0.000000308 -0.003151371 22 1 -0.000268073 -0.000000015 -0.000151882 23 1 -0.000798317 0.000000033 -0.000627443 ------------------------------------------------------------------- Cartesian Forces: Max 0.030678908 RMS 0.008013295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004093 at pt 19 Maximum DWI gradient std dev = 0.002348279 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26347 NET REACTION COORDINATE UP TO THIS POINT = 4.21616 # OF POINTS ALONG THE PATH = 85 # 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 -2.091264 -0.670719 -0.733408 2 6 0 -2.091299 0.670607 -0.733455 3 6 0 -0.910508 1.296290 -0.020771 4 6 0 0.489945 0.778350 -0.792192 5 6 0 0.489950 -0.778403 -0.792125 6 6 0 -0.910446 -1.296292 -0.020670 7 1 0 -0.945942 2.389559 -0.041784 8 1 0 -2.819159 1.274864 -1.270691 9 1 0 -2.819092 -1.275052 -1.270600 10 1 0 0.501900 1.214325 -1.794644 11 1 0 0.501908 -1.214457 -1.794542 12 1 0 -0.945848 -2.389564 -0.041578 13 6 0 -0.811709 -0.776740 1.437909 14 1 0 -1.631954 -1.171736 2.046852 15 1 0 0.116773 -1.170782 1.865236 16 6 0 -0.811711 0.776870 1.437846 17 1 0 -1.631921 1.171915 2.046804 18 1 0 0.116794 1.170949 1.865087 19 8 0 1.745216 -1.142778 -0.180648 20 8 0 1.745205 1.142779 -0.180739 21 6 0 2.329839 0.000025 0.418554 22 1 0 2.157212 0.000069 1.507046 23 1 0 3.407996 0.000023 0.216824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341326 0.000000 3 C 2.402324 1.514485 0.000000 4 C 2.960725 2.584159 1.680661 0.000000 5 C 2.584126 2.960729 2.619279 1.556752 0.000000 6 C 1.514486 2.402326 2.592582 2.619251 1.680613 7 H 3.339971 2.178313 1.094045 2.284925 3.558199 8 H 2.145646 1.087901 2.281601 3.380186 3.923663 9 H 1.087901 2.145646 3.437523 3.923654 3.380142 10 H 3.376997 2.854195 2.268973 1.093219 2.230729 11 H 2.854155 3.376996 3.383052 2.230724 1.093219 12 H 2.178310 3.339970 3.686083 3.558173 2.284880 13 C 2.522523 2.906370 2.536724 3.014292 2.582125 14 H 2.862137 3.366798 3.299501 4.045424 3.566086 15 H 3.446512 3.875499 3.270899 3.316669 2.711972 16 C 2.906392 2.522535 1.551491 2.582127 3.014293 17 H 3.366879 2.862198 2.193348 3.566105 4.045441 18 H 3.875492 3.446511 2.151168 2.711919 3.316623 19 O 3.904736 4.279347 3.609361 2.374957 1.443040 20 O 4.279335 3.904767 2.664952 1.443038 2.374952 21 C 4.617691 4.617712 3.517551 2.336002 2.335998 22 H 4.849653 4.849671 3.664058 2.944824 2.944820 23 H 5.620916 5.620939 4.515113 3.184168 3.184167 6 7 8 9 10 6 C 0.000000 7 H 3.686082 0.000000 8 H 3.437525 2.502338 0.000000 9 H 2.281602 4.295120 2.549916 0.000000 10 H 3.383031 2.559285 3.362681 4.183372 0.000000 11 H 2.268934 4.261147 4.183375 3.362623 2.428782 12 H 1.094045 4.779123 4.295118 2.502334 4.261130 13 C 1.551495 3.497566 3.946574 3.407921 4.017376 14 H 2.193339 4.185193 4.289685 3.524976 5.000370 15 H 2.151180 4.176377 4.943169 4.296935 4.385405 16 C 2.536733 2.192736 3.407934 3.946599 3.516523 17 H 3.299549 2.513051 3.525040 4.289778 4.394509 18 H 3.270868 2.500116 4.296943 4.943165 3.680192 19 O 2.664901 4.442862 5.278892 4.694508 3.115566 20 O 3.609317 2.969183 4.694556 5.278874 2.038532 21 C 3.517499 4.080751 5.566951 5.566917 3.116750 22 H 3.664013 4.211663 5.839964 5.839936 3.887882 23 H 4.515061 4.973283 6.528046 6.528007 3.737102 11 12 13 14 15 11 H 0.000000 12 H 2.559249 0.000000 13 C 3.516522 2.192733 0.000000 14 H 4.394485 2.513043 1.095278 0.000000 15 H 3.680247 2.500107 1.095425 1.758133 0.000000 16 C 4.017377 3.497569 1.553610 2.200170 2.199567 17 H 5.000394 4.185232 2.200172 2.343651 2.929015 18 H 4.385358 4.176342 2.199566 2.929050 2.341731 19 O 2.038531 2.969115 3.048209 4.045722 2.615006 20 O 3.115560 4.442812 3.583627 4.660938 3.491471 21 C 3.116744 4.080685 3.392901 4.440741 2.891599 22 H 3.887877 4.211598 3.069642 4.002785 2.379618 23 H 3.737099 4.973214 4.460978 5.488453 3.862667 16 17 18 19 20 16 C 0.000000 17 H 1.095278 0.000000 18 H 1.095425 1.758132 0.000000 19 O 3.583636 4.660944 3.491436 0.000000 20 O 3.048201 4.045711 2.614942 2.285557 0.000000 21 C 3.392902 4.440729 2.891555 1.416625 1.416628 22 H 3.069643 4.002760 2.379592 2.079459 2.079460 23 H 4.460977 5.488435 3.862622 2.056409 2.056410 21 22 23 21 C 0.000000 22 H 1.102096 0.000000 23 H 1.096867 1.796979 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9943224 1.1048597 1.0221396 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 665.1282196836 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.35D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000349 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.570838975 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.55D-02 7.42D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-02 4.63D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.34D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.50D-07 8.99D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.31D-10 2.88D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.22D-13 6.53D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.75D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010956749 0.000582438 -0.001137837 2 6 0.010958285 -0.000582139 -0.001138082 3 6 0.026308614 -0.004426683 -0.008475756 4 6 -0.019538912 0.002119288 0.011841430 5 6 -0.019534454 -0.002117211 0.011839246 6 6 0.026301195 0.004423948 -0.008472953 7 1 0.002008712 -0.000373224 -0.000630569 8 1 -0.000521945 0.000305304 0.002521399 9 1 -0.000522160 -0.000305040 0.002521445 10 1 -0.001318707 -0.000889513 0.000539788 11 1 -0.001318501 0.000889633 0.000539534 12 1 0.002008112 0.000373008 -0.000630372 13 6 0.001512765 0.000124434 -0.002035798 14 1 -0.000901332 -0.000203487 -0.001823689 15 1 -0.000573081 0.000029894 0.001278534 16 6 0.001512102 -0.000125236 -0.002035683 17 1 -0.000901798 0.000203247 -0.001824092 18 1 -0.000573278 -0.000029820 0.001279012 19 8 -0.013075589 -0.000559617 -0.000138416 20 8 -0.013076474 0.000560333 -0.000138215 21 6 -0.008638520 0.000000408 -0.003099425 22 1 -0.000278765 -0.000000014 -0.000159744 23 1 -0.000793018 0.000000049 -0.000619757 ------------------------------------------------------------------- Cartesian Forces: Max 0.026308614 RMS 0.006961813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004160 at pt 19 Maximum DWI gradient std dev = 0.002893822 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26343 NET REACTION COORDINATE UP TO THIS POINT = 4.47958 # OF POINTS ALONG THE PATH = 86 # 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 -2.083322 -0.670333 -0.733999 2 6 0 -2.083356 0.670222 -0.734046 3 6 0 -0.893315 1.293612 -0.026046 4 6 0 0.477409 0.779409 -0.784738 5 6 0 0.477417 -0.779461 -0.784673 6 6 0 -0.893258 -1.293615 -0.025942 7 1 0 -0.929723 2.386943 -0.046722 8 1 0 -2.823261 1.277627 -1.250774 9 1 0 -2.823197 -1.277812 -1.250683 10 1 0 0.491300 1.207302 -1.790839 11 1 0 0.491310 -1.207434 -1.790740 12 1 0 -0.929633 -2.386950 -0.046514 13 6 0 -0.810630 -0.776661 1.436428 14 1 0 -1.639441 -1.173213 2.032279 15 1 0 0.112235 -1.170743 1.875659 16 6 0 -0.810633 0.776790 1.436364 17 1 0 -1.639412 1.173390 2.032228 18 1 0 0.112254 1.170910 1.875514 19 8 0 1.738198 -1.143081 -0.180626 20 8 0 1.738186 1.143082 -0.180716 21 6 0 2.323728 0.000026 0.416375 22 1 0 2.154792 0.000069 1.505673 23 1 0 3.401313 0.000024 0.211617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340555 0.000000 3 C 2.402997 1.518578 0.000000 4 C 2.943072 2.563593 1.648910 0.000000 5 C 2.563565 2.943077 2.598471 1.558870 0.000000 6 C 1.518578 2.402998 2.587227 2.598447 1.648871 7 H 3.339174 2.179545 1.094133 2.260278 3.542701 8 H 2.146884 1.087846 2.285806 3.370436 3.917057 9 H 1.087846 2.146885 3.440408 3.917048 3.370397 10 H 3.357246 2.834452 2.244795 1.093400 2.227059 11 H 2.834415 3.357246 3.359548 2.227056 1.093400 12 H 2.179543 3.339173 3.680798 3.542679 2.260241 13 C 2.518294 2.902457 2.536079 3.002329 2.567560 14 H 2.846439 3.353784 3.298277 4.028569 3.545609 15 H 3.446912 3.875608 3.271186 3.318759 2.713637 16 C 2.902478 2.518306 1.553250 2.567559 3.002332 17 H 3.353861 2.846495 2.192625 3.545624 4.028588 18 H 3.875602 3.446912 2.154566 2.713587 3.318717 19 O 3.890209 4.265983 3.589739 2.377080 1.444528 20 O 4.265973 3.890239 2.640337 1.444527 2.377073 21 C 4.603785 4.603805 3.495492 2.336451 2.336446 22 H 4.840163 4.840180 3.648338 2.943971 2.943966 23 H 5.605782 5.605804 4.491512 3.185809 3.185805 6 7 8 9 10 6 C 0.000000 7 H 3.680798 0.000000 8 H 3.440408 2.503161 0.000000 9 H 2.285805 4.297116 2.555439 0.000000 10 H 3.359531 2.540237 3.359008 4.177733 0.000000 11 H 2.244764 4.240340 4.177736 3.358954 2.414736 12 H 1.094133 4.773893 4.297114 2.503156 4.240326 13 C 1.553253 3.496042 3.935967 3.394428 4.005794 14 H 2.192615 4.183379 4.264561 3.491426 4.982282 15 H 2.154577 4.175926 4.938242 4.289784 4.386570 16 C 2.536088 2.192332 3.394440 3.935991 3.506453 17 H 3.298322 2.509661 3.491485 4.264651 4.376862 18 H 3.271158 2.501888 4.289792 4.938241 3.686074 19 O 2.640293 4.426827 5.273704 4.687163 3.109958 20 O 3.589700 2.946673 4.687209 5.273687 2.037484 21 C 3.495447 4.061622 5.559060 5.559028 3.112411 22 H 3.648297 4.197776 5.831909 5.831882 3.884792 23 H 4.491467 4.951968 6.520443 6.520407 3.733031 11 12 13 14 15 11 H 0.000000 12 H 2.540209 0.000000 13 C 3.506455 2.192330 0.000000 14 H 4.376841 2.509654 1.095088 0.000000 15 H 3.686126 2.501879 1.095402 1.758665 0.000000 16 C 4.005796 3.496046 1.553451 2.201033 2.199443 17 H 4.982307 4.183417 2.201035 2.346604 2.930485 18 H 4.386527 4.175894 2.199442 2.930516 2.341653 19 O 2.037483 2.946611 3.040666 4.038105 2.621608 20 O 3.109952 4.426782 3.577294 4.655205 3.496596 21 C 3.112405 4.061561 3.386437 4.437831 2.896707 22 H 3.884787 4.197716 3.066241 4.006258 2.383218 23 H 3.733028 4.951906 4.454646 5.486391 3.867527 16 17 18 19 20 16 C 0.000000 17 H 1.095088 0.000000 18 H 1.095402 1.758664 0.000000 19 O 3.577303 4.655213 3.496563 0.000000 20 O 3.040658 4.038095 2.621548 2.286163 0.000000 21 C 3.386438 4.437820 2.896666 1.416315 1.416318 22 H 3.066243 4.006236 2.383193 2.079410 2.079411 23 H 4.454645 5.486376 3.867484 2.055844 2.055845 21 22 23 21 C 0.000000 22 H 1.102320 0.000000 23 H 1.096866 1.796774 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0000459 1.1136153 1.0287733 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 666.6800899524 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000350 0.000000 0.000254 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.575090614 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.61D-02 7.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-02 4.51D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.41D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.73D-07 9.63D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.43D-10 3.10D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.30D-13 6.95D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.78D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010901414 0.000331980 -0.000634223 2 6 0.010903374 -0.000331630 -0.000634647 3 6 0.021261083 -0.002926040 -0.006072772 4 6 -0.015100487 0.000783960 0.008739663 5 6 -0.015096716 -0.000782386 0.008737645 6 6 0.021254055 0.002923397 -0.006070229 7 1 0.001776539 -0.000251133 -0.000522385 8 1 -0.000276335 0.000210396 0.002242208 9 1 -0.000276621 -0.000210100 0.002242266 10 1 -0.001156134 -0.000769775 0.000392788 11 1 -0.001155932 0.000769902 0.000392545 12 1 0.001775941 0.000250917 -0.000522189 13 6 0.001474412 0.000050133 -0.002002591 14 1 -0.000773390 -0.000118562 -0.001630536 15 1 -0.000545436 0.000001217 0.001130044 16 6 0.001473921 -0.000050989 -0.002002726 17 1 -0.000773824 0.000118349 -0.001631006 18 1 -0.000545656 -0.000001153 0.001130505 19 8 -0.012871299 -0.000553202 0.000209847 20 8 -0.012872367 0.000554157 0.000210233 21 6 -0.008327014 0.000000508 -0.002948547 22 1 -0.000283100 -0.000000010 -0.000162635 23 1 -0.000766426 0.000000064 -0.000593256 ------------------------------------------------------------------- Cartesian Forces: Max 0.021261083 RMS 0.005770870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003969 at pt 28 Maximum DWI gradient std dev = 0.003748519 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26334 NET REACTION COORDINATE UP TO THIS POINT = 4.74293 # OF POINTS ALONG THE PATH = 87 # 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 -2.073765 -0.670054 -0.734267 2 6 0 -2.073797 0.669943 -0.734314 3 6 0 -0.876736 1.291650 -0.030414 4 6 0 0.465987 0.779667 -0.778409 5 6 0 0.465997 -0.779717 -0.778345 6 6 0 -0.876685 -1.291655 -0.030309 7 1 0 -0.912590 2.385027 -0.051485 8 1 0 -2.825877 1.279997 -1.229747 9 1 0 -2.825815 -1.280180 -1.229655 10 1 0 0.480346 1.200051 -1.787818 11 1 0 0.480358 -1.200181 -1.787721 12 1 0 -0.912507 -2.385035 -0.051275 13 6 0 -0.809374 -0.776626 1.434709 14 1 0 -1.647246 -1.174131 2.016798 15 1 0 0.107115 -1.170998 1.886786 16 6 0 -0.809378 0.776754 1.434645 17 1 0 -1.647222 1.174306 2.016742 18 1 0 0.107132 1.171167 1.886645 19 8 0 1.729830 -1.143434 -0.180366 20 8 0 1.729818 1.143436 -0.180456 21 6 0 2.316580 0.000026 0.413873 22 1 0 2.151798 0.000069 1.503996 23 1 0 3.393484 0.000025 0.205587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339997 0.000000 3 C 2.403449 1.521496 0.000000 4 C 2.924719 2.542535 1.620039 0.000000 5 C 2.542512 2.924724 2.579321 1.559384 0.000000 6 C 1.521495 2.403449 2.583305 2.579301 1.620010 7 H 3.338868 2.180864 1.094168 2.237426 3.527667 8 H 2.147992 1.087769 2.288599 3.360119 3.909299 9 H 1.087769 2.147993 3.442585 3.909290 3.360086 10 H 3.336277 2.813278 2.222280 1.093543 2.222324 11 H 2.813245 3.336277 3.337522 2.222322 1.093543 12 H 2.180862 3.338866 3.676918 3.527649 2.237398 13 C 2.512867 2.897583 2.535525 2.991067 2.554249 14 H 2.829200 3.339337 3.296185 4.012014 3.526214 15 H 3.446317 3.874998 3.272347 3.322220 2.717502 16 C 2.897604 2.512877 1.554366 2.554245 2.991072 17 H 3.339409 2.829251 2.190495 3.526224 4.012034 18 H 3.874995 3.446318 2.158154 2.717455 3.322184 19 O 3.872756 4.250033 3.570197 2.377661 1.444695 20 O 4.250023 3.872783 2.615072 1.444696 2.377653 21 C 4.587195 4.587214 3.473175 2.335395 2.335388 22 H 4.828486 4.828501 3.632439 2.942635 2.942630 23 H 5.587768 5.587788 4.467524 3.185330 3.185325 6 7 8 9 10 6 C 0.000000 7 H 3.676918 0.000000 8 H 3.442585 2.504008 0.000000 9 H 2.288596 4.299099 2.560176 0.000000 10 H 3.337509 2.521764 3.353944 4.170586 0.000000 11 H 2.222258 4.220016 4.170588 3.353897 2.400232 12 H 1.094168 4.770062 4.299097 2.504004 4.220007 13 C 1.554369 3.495064 3.923685 3.379118 3.994409 14 H 2.190485 4.181521 4.236976 3.455392 4.963717 15 H 2.158164 4.176363 4.931794 4.280912 4.389065 16 C 2.535534 2.192208 3.379128 3.923709 3.496689 17 H 3.296226 2.506609 3.455444 4.237060 4.359115 18 H 3.272323 2.503924 4.280921 4.931796 3.693481 19 O 2.615035 4.410105 5.265803 4.676924 3.104357 20 O 3.570164 2.922414 4.676966 5.265788 2.036663 21 C 3.473136 4.041327 5.548393 5.548363 3.107934 22 H 3.632403 4.183063 5.821410 5.821385 3.881977 23 H 4.467485 4.929158 6.509912 6.509879 3.728283 11 12 13 14 15 11 H 0.000000 12 H 2.521745 0.000000 13 C 3.496693 2.192206 0.000000 14 H 4.359099 2.506603 1.094928 0.000000 15 H 3.693530 2.503916 1.095379 1.759174 0.000000 16 C 3.994413 3.495069 1.553379 2.201562 2.199574 17 H 4.963741 4.181556 2.201564 2.348436 2.931729 18 H 4.389027 4.176335 2.199574 2.931757 2.342165 19 O 2.036662 2.922360 3.031596 4.029034 2.628133 20 O 3.104350 4.410066 3.569719 4.647967 3.501894 21 C 3.107929 4.041272 3.378888 4.433951 2.902156 22 H 3.881972 4.183008 3.062123 4.009295 2.387186 23 H 3.728280 4.929102 4.447240 5.483437 3.872719 16 17 18 19 20 16 C 0.000000 17 H 1.094928 0.000000 18 H 1.095379 1.759173 0.000000 19 O 3.569728 4.647976 3.501865 0.000000 20 O 3.031587 4.029023 2.628077 2.286870 0.000000 21 C 3.378889 4.433942 2.902118 1.415943 1.415946 22 H 3.062125 4.009276 2.387164 2.079117 2.079118 23 H 4.447239 5.483424 3.872679 2.055286 2.055287 21 22 23 21 C 0.000000 22 H 1.102507 0.000000 23 H 1.096862 1.796566 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0054776 1.1232883 1.0361310 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 668.3725484899 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.74D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000344 0.000000 0.000248 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.578529160 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.69D-02 7.49D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-02 4.40D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.47D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.92D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.48D-10 2.99D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-13 7.53D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.81D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010304816 0.000126344 -0.000118387 2 6 0.010307094 -0.000125915 -0.000118997 3 6 0.015848730 -0.001424684 -0.003682675 4 6 -0.010447072 -0.000223379 0.005419445 5 6 -0.010444525 0.000224227 0.005417940 6 6 0.015842767 0.001422396 -0.003680695 7 1 0.001460711 -0.000127210 -0.000380215 8 1 -0.000041828 0.000093774 0.001851570 9 1 -0.000042169 -0.000093459 0.001851647 10 1 -0.000916978 -0.000615543 0.000220476 11 1 -0.000916818 0.000615640 0.000220285 12 1 0.001460166 0.000127018 -0.000380049 13 6 0.001343186 -0.000024182 -0.001765565 14 1 -0.000614411 -0.000030053 -0.001353339 15 1 -0.000493836 -0.000021247 0.000939736 16 6 0.001342818 0.000023288 -0.001765894 17 1 -0.000614790 0.000029860 -0.001353836 18 1 -0.000494078 0.000021302 0.000940151 19 8 -0.012098836 -0.000495659 0.000547739 20 8 -0.012100039 0.000496815 0.000548289 21 6 -0.007697226 0.000000590 -0.002659967 22 1 -0.000276999 -0.000000001 -0.000157047 23 1 -0.000710682 0.000000075 -0.000540613 ------------------------------------------------------------------- Cartesian Forces: Max 0.015848730 RMS 0.004527705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003365 at pt 28 Maximum DWI gradient std dev = 0.004997230 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26318 NET REACTION COORDINATE UP TO THIS POINT = 5.00611 # OF POINTS ALONG THE PATH = 88 # 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 -2.062260 -0.669886 -0.734031 2 6 0 -2.062289 0.669775 -0.734079 3 6 0 -0.861192 1.290710 -0.033549 4 6 0 0.456237 0.779130 -0.773917 5 6 0 0.456250 -0.779181 -0.773855 6 6 0 -0.861147 -1.290718 -0.033442 7 1 0 -0.894945 2.384127 -0.055620 8 1 0 -2.826382 1.281521 -1.208338 9 1 0 -2.826326 -1.281699 -1.208245 10 1 0 0.469652 1.192907 -1.786212 11 1 0 0.469666 -1.193037 -1.786118 12 1 0 -0.894869 -2.384138 -0.055408 13 6 0 -0.807919 -0.776652 1.432850 14 1 0 -1.655210 -1.174213 2.000862 15 1 0 0.101423 -1.171611 1.898581 16 6 0 -0.807923 0.776779 1.432786 17 1 0 -1.655191 1.174386 2.000800 18 1 0 0.101437 1.171781 1.898446 19 8 0 1.719798 -1.143831 -0.179740 20 8 0 1.719785 1.143835 -0.179830 21 6 0 2.308124 0.000027 0.411017 22 1 0 2.148035 0.000069 1.501972 23 1 0 3.384217 0.000026 0.198606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339661 0.000000 3 C 2.403575 1.522805 0.000000 4 C 2.905867 2.521214 1.595455 0.000000 5 C 2.521195 2.905873 2.562841 1.558311 0.000000 6 C 1.522804 2.403574 2.581428 2.562826 1.595436 7 H 3.339141 2.182201 1.094161 2.217579 3.513987 8 H 2.148682 1.087654 2.289582 3.349135 3.900120 9 H 1.087654 2.148683 3.443683 3.900113 3.349108 10 H 3.314764 2.791304 2.202848 1.093679 2.216795 11 H 2.791276 3.314763 3.318385 2.216794 1.093679 12 H 2.182199 3.339140 3.675068 3.513973 2.217561 13 C 2.506021 2.891570 2.535182 2.981337 2.543162 14 H 2.810636 3.323539 3.293196 3.996643 3.509041 15 H 3.444402 3.873404 3.274566 3.327692 2.724302 16 C 2.891590 2.506030 1.554703 2.543156 2.981343 17 H 3.323604 2.810680 2.186902 3.509047 3.996663 18 H 3.873404 3.444403 2.161806 2.724258 3.327662 19 O 3.851730 4.230915 3.551038 2.376429 1.443086 20 O 4.230908 3.851754 2.589288 1.443088 2.376420 21 C 4.567294 4.567310 3.450807 2.332500 2.332493 22 H 4.814056 4.814069 3.616494 2.940882 2.940876 23 H 5.566211 5.566228 4.443339 3.182117 3.182111 6 7 8 9 10 6 C 0.000000 7 H 3.675068 0.000000 8 H 3.443681 2.504985 0.000000 9 H 2.289579 4.300821 2.563220 0.000000 10 H 3.318377 2.505210 3.347481 4.161874 0.000000 11 H 2.202834 4.201534 4.161874 3.347441 2.385944 12 H 1.094161 4.768266 4.300819 2.504981 4.201530 13 C 1.554705 3.494802 3.909749 3.362205 3.984183 14 H 2.186893 4.179582 4.207284 3.417812 4.945728 15 H 2.161814 4.177910 4.923703 4.270387 4.393660 16 C 2.535192 2.192372 3.362213 3.909773 3.488167 17 H 3.293233 2.504059 3.417855 4.207360 4.342437 18 H 3.274547 2.506180 4.270395 4.923707 3.703071 19 O 2.589258 4.393037 5.254341 4.663054 3.099027 20 O 3.551011 2.896647 4.663091 5.254329 2.036101 21 C 3.450774 4.020116 5.534229 5.534203 3.103347 22 H 3.616463 4.167680 5.807988 5.807967 3.879689 23 H 4.443307 4.905079 6.495634 6.495605 3.722521 11 12 13 14 15 11 H 0.000000 12 H 2.505201 0.000000 13 C 3.488173 2.192370 0.000000 14 H 4.342426 2.504054 1.094803 0.000000 15 H 3.703116 2.506171 1.095355 1.759610 0.000000 16 C 3.984187 3.494807 1.553430 2.201584 2.200022 17 H 4.945751 4.179614 2.201587 2.348599 2.932549 18 H 4.393628 4.177886 2.200022 2.932573 2.343392 19 O 2.036100 2.896602 3.020698 4.018286 2.634260 20 O 3.099020 4.393004 3.560658 4.638895 3.507161 21 C 3.103342 4.020069 3.370029 4.428821 2.907768 22 H 3.879685 4.167630 3.057080 4.011546 2.391392 23 H 3.722517 4.905031 4.438534 5.479305 3.878065 16 17 18 19 20 16 C 0.000000 17 H 1.094804 0.000000 18 H 1.095355 1.759609 0.000000 19 O 3.560667 4.638904 3.507136 0.000000 20 O 3.020689 4.018276 2.634209 2.287666 0.000000 21 C 3.370030 4.428814 2.907734 1.415462 1.415464 22 H 3.057082 4.011531 2.391373 2.078473 2.078474 23 H 4.438533 5.479293 3.878029 2.054713 2.054713 21 22 23 21 C 0.000000 22 H 1.102638 0.000000 23 H 1.096856 1.796359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0101526 1.1339881 1.0443316 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.1899140867 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.41D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000320 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.581139838 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.79D-02 7.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-02 4.30D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.51D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.05D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.47D-10 2.67D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-13 8.01D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.75D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008997345 -0.000014660 0.000341877 2 6 0.008999696 0.000015206 0.000341111 3 6 0.010630611 -0.000173759 -0.001675410 4 6 -0.006197831 -0.000690139 0.002295240 5 6 -0.006196727 0.000690184 0.002294474 6 6 0.010626206 0.000172044 -0.001674134 7 1 0.001079997 -0.000023164 -0.000221896 8 1 0.000151099 -0.000024253 0.001350697 9 1 0.000150743 0.000024562 0.001350800 10 1 -0.000630105 -0.000422961 0.000053301 11 1 -0.000630020 0.000422990 0.000053195 12 1 0.001079557 0.000023017 -0.000221786 13 6 0.001145707 -0.000082416 -0.001305464 14 1 -0.000430046 0.000042987 -0.001004638 15 1 -0.000410821 -0.000031128 0.000714188 16 6 0.001145376 0.000081516 -0.001305876 17 1 -0.000430346 -0.000043168 -0.001005103 18 1 -0.000411076 0.000031170 0.000714523 19 8 -0.010566756 -0.000402717 0.000842371 20 8 -0.010567992 0.000403974 0.000843022 21 6 -0.006662756 0.000000627 -0.002188581 22 1 -0.000254756 0.000000012 -0.000138197 23 1 -0.000617106 0.000000078 -0.000453715 ------------------------------------------------------------------- Cartesian Forces: Max 0.010630611 RMS 0.003349447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002357 at pt 33 Maximum DWI gradient std dev = 0.006523847 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26291 NET REACTION COORDINATE UP TO THIS POINT = 5.26902 # OF POINTS ALONG THE PATH = 89 # 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 -2.048798 -0.669820 -0.733075 2 6 0 -2.048824 0.669710 -0.733125 3 6 0 -0.847213 1.291052 -0.035233 4 6 0 0.448657 0.778107 -0.772189 5 6 0 0.448671 -0.778158 -0.772128 6 6 0 -0.847174 -1.291062 -0.035124 7 1 0 -0.877742 2.384511 -0.058481 8 1 0 -2.823923 1.281591 -1.188558 9 1 0 -2.823874 -1.281765 -1.188463 10 1 0 0.460193 1.186809 -1.786746 11 1 0 0.460208 -1.186939 -1.786652 12 1 0 -0.877673 -2.384524 -0.058268 13 6 0 -0.806187 -0.776749 1.431120 14 1 0 -1.662798 -1.173287 1.985542 15 1 0 0.095510 -1.172561 1.910705 16 6 0 -0.806191 0.776875 1.431055 17 1 0 -1.662785 1.173456 1.985472 18 1 0 0.095521 1.172731 1.910576 19 8 0 1.708013 -1.144274 -0.178547 20 8 0 1.707998 1.144279 -0.178636 21 6 0 2.298219 0.000028 0.407927 22 1 0 2.143329 0.000069 1.499694 23 1 0 3.373380 0.000027 0.190821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339530 0.000000 3 C 2.403291 1.522165 0.000000 4 C 2.887093 2.500137 1.576546 0.000000 5 C 2.500123 2.887096 2.550286 1.556265 0.000000 6 C 1.522162 2.403288 2.582113 2.550275 1.576534 7 H 3.339968 2.183373 1.094132 2.202101 3.503018 8 H 2.148555 1.087473 2.288587 3.337161 3.889197 9 H 1.087473 2.148556 3.443329 3.889192 3.337141 10 H 3.294287 2.769959 2.188144 1.093844 2.211488 11 H 2.769936 3.294284 3.304128 2.211487 1.093845 12 H 2.183371 3.339966 3.675774 3.503009 2.202089 13 C 2.497851 2.884501 2.535286 2.974354 2.535541 14 H 2.791658 3.307084 3.289631 3.983875 3.495593 15 H 3.440986 3.870655 3.277924 3.335827 2.734569 16 C 2.884520 2.497858 1.554368 2.535534 2.974360 17 H 3.307140 2.791694 2.182254 3.495595 3.983893 18 H 3.870657 3.440988 2.165391 2.734531 3.335803 19 O 3.827041 4.208553 3.532779 2.373592 1.439556 20 O 4.208548 3.827059 2.563438 1.439558 2.373584 21 C 4.543913 4.543925 3.428831 2.327866 2.327859 22 H 4.796659 4.796670 3.600830 2.939168 2.939162 23 H 5.540965 5.540978 4.419417 3.175972 3.175966 6 7 8 9 10 6 C 0.000000 7 H 3.675774 0.000000 8 H 3.443326 2.506218 0.000000 9 H 2.288585 4.301844 2.563356 0.000000 10 H 3.304124 2.492280 3.339496 4.151734 0.000000 11 H 2.188136 4.187116 4.151732 3.339463 2.373749 12 H 1.094132 4.769034 4.301842 2.506216 4.187116 13 C 1.554371 3.495367 3.894963 3.344894 3.976675 14 H 2.182247 4.177591 4.177266 3.381446 4.930243 15 H 2.165398 4.180630 4.914406 4.259058 4.401223 16 C 2.535295 2.192790 3.344900 3.894986 3.482243 17 H 3.289662 2.502136 3.381480 4.177332 4.328607 18 H 3.277910 2.508552 4.259065 4.914413 3.715289 19 O 2.563416 4.376399 5.238644 4.645087 3.094723 20 O 3.532759 2.870308 4.645117 5.238636 2.035889 21 C 3.428805 3.998753 5.516114 5.516094 3.098932 22 H 3.600805 4.152149 5.791597 5.791580 3.878400 23 H 4.419393 4.880568 6.477010 6.476988 3.715626 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 C 3.482251 2.192789 0.000000 14 H 4.328601 2.502134 1.094718 0.000000 15 H 3.715328 2.508544 1.095320 1.759900 0.000000 16 C 3.976679 3.495373 1.553624 2.200991 2.200779 17 H 4.930263 4.177618 2.200993 2.346743 2.932745 18 H 4.401197 4.180612 2.200779 2.932764 2.345292 19 O 2.035888 2.870272 3.007874 4.005807 2.639307 20 O 3.094717 4.376372 3.550041 4.627855 3.511867 21 C 3.098928 3.998714 3.359709 4.422125 2.912942 22 H 3.878396 4.152106 3.050868 4.012407 2.395319 23 H 3.715624 4.880530 4.428374 5.473643 3.882961 16 17 18 19 20 16 C 0.000000 17 H 1.094718 0.000000 18 H 1.095321 1.759900 0.000000 19 O 3.550050 4.627865 3.511848 0.000000 20 O 3.007863 4.005795 2.639261 2.288552 0.000000 21 C 3.359710 4.422119 2.912914 1.414822 1.414824 22 H 3.050870 4.012396 2.395303 2.077381 2.077383 23 H 4.428373 5.473633 3.882931 2.054094 2.054095 21 22 23 21 C 0.000000 22 H 1.102699 0.000000 23 H 1.096861 1.796155 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0133003 1.1455935 1.0533386 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.0590795165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.08D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000259 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.582982312 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.88D-02 7.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.84D-02 4.23D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.11D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.38D-10 2.84D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.17D-13 8.44D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.65D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006897538 -0.000069203 0.000610717 2 6 0.006899592 0.000069874 0.000609875 3 6 0.006277595 0.000536788 -0.000416315 4 6 -0.003072614 -0.000566732 -0.000023826 5 6 -0.003072575 0.000566181 -0.000023915 6 6 0.006274785 -0.000537872 -0.000415596 7 1 0.000686121 0.000036499 -0.000084806 8 1 0.000257111 -0.000100232 0.000789714 9 1 0.000256804 0.000100500 0.000789839 10 1 -0.000352995 -0.000213278 -0.000064751 11 1 -0.000352986 0.000213226 -0.000064771 12 1 0.000685812 -0.000036593 -0.000084761 13 6 0.000964373 -0.000103528 -0.000701423 14 1 -0.000238075 0.000075070 -0.000633006 15 1 -0.000292078 -0.000024761 0.000473600 16 6 0.000963996 0.000102664 -0.000701794 17 1 -0.000238284 -0.000075244 -0.000633379 18 1 -0.000292326 0.000024783 0.000473834 19 8 -0.008181856 -0.000305343 0.001023402 20 8 -0.008182968 0.000306521 0.001024035 21 6 -0.005192810 0.000000587 -0.001515455 22 1 -0.000212419 0.000000023 -0.000102414 23 1 -0.000481740 0.000000070 -0.000328804 ------------------------------------------------------------------- Cartesian Forces: Max 0.008182968 RMS 0.002309802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001320 at pt 33 Maximum DWI gradient std dev = 0.007741811 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26267 NET REACTION COORDINATE UP TO THIS POINT = 5.53169 # OF POINTS ALONG THE PATH = 90 # 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 -2.034088 -0.669818 -0.731356 2 6 0 -2.034109 0.669711 -0.731408 3 6 0 -0.835103 1.292591 -0.035650 4 6 0 0.443126 0.777258 -0.773901 5 6 0 0.443140 -0.777310 -0.773840 6 6 0 -0.835070 -1.292603 -0.035540 7 1 0 -0.862229 2.386094 -0.059614 8 1 0 -2.817711 1.279908 -1.173774 9 1 0 -2.817671 -1.280075 -1.173675 10 1 0 0.452881 1.183199 -1.789818 11 1 0 0.452895 -1.183332 -1.789724 12 1 0 -0.862167 -2.386109 -0.059401 13 6 0 -0.803784 -0.776901 1.429938 14 1 0 -1.668845 -1.171607 1.972315 15 1 0 0.090448 -1.173681 1.922388 16 6 0 -0.803790 0.777024 1.429872 17 1 0 -1.668839 1.171772 1.972237 18 1 0 0.090452 1.173852 1.922265 19 8 0 1.694832 -1.144792 -0.176529 20 8 0 1.694815 1.144799 -0.176617 21 6 0 2.286949 0.000029 0.405048 22 1 0 2.137482 0.000070 1.497565 23 1 0 3.361141 0.000029 0.183020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339529 0.000000 3 C 2.402628 1.519761 0.000000 4 C 2.869221 2.479933 1.563475 0.000000 5 C 2.479923 2.869222 2.542306 1.554568 0.000000 6 C 1.519759 2.402624 2.585194 2.542300 1.563469 7 H 3.341121 2.184166 1.094102 2.191464 3.495888 8 H 2.147377 1.087226 2.286093 3.323495 3.876241 9 H 1.087226 2.147378 3.441552 3.876240 3.323481 10 H 3.277046 2.751185 2.178984 1.094061 2.208144 11 H 2.751168 3.277040 3.296347 2.208144 1.094061 12 H 2.184166 3.341119 3.678876 3.495882 2.191457 13 C 2.489238 2.877117 2.536084 2.971044 2.532085 14 H 2.773993 3.291502 3.286232 3.974947 3.486734 15 H 3.436552 3.867101 3.282233 3.346718 2.747935 16 C 2.877133 2.489244 1.553881 2.532078 2.971049 17 H 3.291546 2.774019 2.177458 3.486734 3.974961 18 H 3.867105 3.436554 2.168913 2.747905 3.346700 19 O 3.799773 4.183935 3.515857 2.370210 1.434767 20 O 4.183932 3.799786 2.538149 1.434768 2.370204 21 C 4.517906 4.517914 3.407659 2.322432 2.322426 22 H 4.776907 4.776914 3.585752 2.938439 2.938434 23 H 5.513010 5.513019 4.396248 3.167742 3.167738 6 7 8 9 10 6 C 0.000000 7 H 3.678876 0.000000 8 H 3.441549 2.507770 0.000000 9 H 2.286092 4.301823 2.559983 0.000000 10 H 3.296347 2.483963 3.329510 4.140514 0.000000 11 H 2.178980 4.178951 4.140509 3.329486 2.366531 12 H 1.094102 4.772203 4.301821 2.507770 4.178954 13 C 1.553883 3.496672 3.881453 3.329823 3.973414 14 H 2.177453 4.175716 4.150626 3.350943 4.919398 15 H 2.168918 4.184247 4.905477 4.249009 4.412110 16 C 2.536093 2.193420 3.329827 3.881473 3.480029 17 H 3.286257 2.500723 3.350968 4.150678 4.319130 18 H 3.282224 2.510971 4.249014 4.905485 3.729745 19 O 2.538135 4.361122 5.218880 4.623341 3.092682 20 O 3.515843 2.844815 4.623361 5.218876 2.036244 21 C 3.407641 3.978258 5.494390 5.494377 3.095340 22 H 3.585733 4.137170 5.773039 5.773026 3.878732 23 H 4.396231 4.856853 6.454238 6.454223 3.708093 11 12 13 14 15 11 H 0.000000 12 H 2.483965 0.000000 13 C 3.480036 2.193419 0.000000 14 H 4.319127 2.500723 1.094667 0.000000 15 H 3.729777 2.510965 1.095259 1.760002 0.000000 16 C 3.973417 3.496677 1.553925 2.199938 2.201700 17 H 4.919412 4.175738 2.199940 2.343379 2.932358 18 H 4.412090 4.184233 2.201700 2.932373 2.347533 19 O 2.036244 2.844790 2.993185 3.991562 2.642032 20 O 3.092680 4.361102 3.537929 4.614959 3.514991 21 C 3.095338 3.978229 3.347633 4.413316 2.916253 22 H 3.878729 4.137135 3.042910 4.010778 2.397606 23 H 3.708093 4.856826 4.416449 5.465808 3.885927 16 17 18 19 20 16 C 0.000000 17 H 1.094667 0.000000 18 H 1.095259 1.760003 0.000000 19 O 3.537938 4.614969 3.514979 0.000000 20 O 2.993174 3.991550 2.641993 2.289591 0.000000 21 C 3.347633 4.413312 2.916231 1.414019 1.414021 22 H 3.042912 4.010770 2.397595 2.075870 2.075871 23 H 4.416447 5.465801 3.885902 2.053406 2.053406 21 22 23 21 C 0.000000 22 H 1.102694 0.000000 23 H 1.096898 1.795931 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0140977 1.1576801 1.0629052 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.8536350065 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000135 0.000000 0.000091 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584152688 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.96D-02 7.53D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-02 4.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.06D-07 9.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.22D-10 2.97D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.02D-13 8.80D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.54D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004176799 -0.000048866 0.000534375 2 6 0.004178199 0.000049579 0.000533598 3 6 0.003090400 0.000596269 0.000052089 4 6 -0.001306717 -0.000189765 -0.001029881 5 6 -0.001307006 0.000189054 -0.001029623 6 6 0.003088855 -0.000596831 0.000052522 7 1 0.000347663 0.000042680 -0.000008077 8 1 0.000240467 -0.000095233 0.000290909 9 1 0.000240266 0.000095426 0.000291037 10 1 -0.000147249 -0.000047885 -0.000099290 11 1 -0.000147275 0.000047795 -0.000099262 12 1 0.000347469 -0.000042730 -0.000008075 13 6 0.000889743 -0.000082593 -0.000182069 14 1 -0.000064607 0.000059565 -0.000308201 15 1 -0.000145914 -0.000009701 0.000243123 16 6 0.000889316 0.000081840 -0.000182333 17 1 -0.000064733 -0.000059720 -0.000308460 18 1 -0.000146135 0.000009699 0.000243259 19 8 -0.005150204 -0.000214374 0.000974038 20 8 -0.005151037 0.000215257 0.000974495 21 6 -0.003389893 0.000000458 -0.000707046 22 1 -0.000155494 0.000000025 -0.000052800 23 1 -0.000312912 0.000000052 -0.000174328 ------------------------------------------------------------------- Cartesian Forces: Max 0.005151037 RMS 0.001376488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000675 at pt 33 Maximum DWI gradient std dev = 0.008202099 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26258 NET REACTION COORDINATE UP TO THIS POINT = 5.79427 # OF POINTS ALONG THE PATH = 91 # 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 -2.019803 -0.669831 -0.729461 2 6 0 -2.019818 0.669728 -0.729516 3 6 0 -0.825032 1.294673 -0.035467 4 6 0 0.438734 0.777090 -0.778947 5 6 0 0.438747 -0.777145 -0.778884 6 6 0 -0.825004 -1.294687 -0.035355 7 1 0 -0.849402 2.388220 -0.059343 8 1 0 -2.807531 1.277128 -1.167816 9 1 0 -2.807501 -1.277288 -1.167710 10 1 0 0.448021 1.183001 -1.795144 11 1 0 0.448034 -1.183138 -1.795048 12 1 0 -0.849349 -2.388237 -0.059130 13 6 0 -0.798949 -0.777060 1.429490 14 1 0 -1.670314 -1.169801 1.963049 15 1 0 0.089314 -1.174890 1.931528 16 6 0 -0.798957 0.777179 1.429423 17 1 0 -1.670318 1.169959 1.962960 18 1 0 0.089310 1.175062 1.931413 19 8 0 1.680753 -1.145412 -0.173299 20 8 0 1.680733 1.145421 -0.173386 21 6 0 2.274117 0.000031 0.403655 22 1 0 2.129175 0.000072 1.496725 23 1 0 3.347568 0.000032 0.177697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339559 0.000000 3 C 2.401745 1.516501 0.000000 4 C 2.853144 2.461392 1.554914 0.000000 5 C 2.461386 2.853142 2.538155 1.554235 0.000000 6 C 1.516499 2.401742 2.589359 2.538153 1.554912 7 H 3.342240 2.184542 1.094079 2.184688 3.492363 8 H 2.145536 1.086984 2.283161 3.307491 3.861299 9 H 1.086984 2.145536 3.439060 3.861301 3.307484 10 H 3.264785 2.736648 2.174763 1.094306 2.207950 11 H 2.736636 3.264776 3.294900 2.207950 1.094306 12 H 2.184542 3.342239 3.683065 3.492361 2.184686 13 C 2.482549 2.871415 2.537490 2.970595 2.531561 14 H 2.760746 3.279623 3.283626 3.969510 3.481453 15 H 3.432829 3.864221 3.286919 3.358421 2.761636 16 C 2.871425 2.482552 1.553828 2.531556 2.970598 17 H 3.279649 2.760762 2.173425 3.481451 3.969518 18 H 3.864224 3.432830 2.172313 2.761617 3.358411 19 O 3.772215 4.159127 3.500281 2.367579 1.430011 20 O 4.159126 3.772221 2.513992 1.430012 2.367577 21 C 4.491148 4.491152 3.387277 2.317541 2.317539 22 H 4.755911 4.755916 3.570846 2.939393 2.939389 23 H 5.484553 5.484557 4.374028 3.159162 3.159160 6 7 8 9 10 6 C 0.000000 7 H 3.683065 0.000000 8 H 3.439057 2.509484 0.000000 9 H 2.283161 4.300997 2.554416 0.000000 10 H 3.294903 2.479690 3.316778 4.128572 0.000000 11 H 2.174761 4.177392 4.128563 3.316763 2.366139 12 H 1.094079 4.776456 4.300996 2.509485 4.177397 13 C 1.553830 3.498308 3.872995 3.321138 3.974296 14 H 2.173422 4.174144 4.133164 3.332627 4.913963 15 H 2.172316 4.188138 4.900004 4.243500 4.424523 16 C 2.537495 2.194179 3.321140 3.873007 3.481016 17 H 3.283641 2.499555 3.332641 4.133194 4.314033 18 H 3.286914 2.513173 4.243503 4.900009 3.743790 19 O 2.513987 4.347553 5.196389 4.598985 3.093786 20 O 3.500272 2.821194 4.598995 5.196388 2.037423 21 C 3.387267 3.959063 5.470251 5.470244 3.093341 22 H 3.570832 4.122683 5.753410 5.753402 3.880979 23 H 4.374020 4.834686 6.428579 6.428572 3.701202 11 12 13 14 15 11 H 0.000000 12 H 2.479692 0.000000 13 C 3.481021 2.194179 0.000000 14 H 4.314032 2.499556 1.094627 0.000000 15 H 3.743810 2.513169 1.095135 1.759918 0.000000 16 C 3.974297 3.498312 1.554239 2.198807 2.202659 17 H 4.913970 4.174158 2.198808 2.339760 2.931827 18 H 4.424511 4.188130 2.202659 2.931835 2.349952 19 O 2.037422 2.821181 2.975489 3.974195 2.638910 20 O 3.093788 4.347541 3.523346 4.599362 3.513847 21 C 3.093342 3.959044 3.331657 4.399858 2.913451 22 H 3.880978 4.122658 3.030242 4.002772 2.393872 23 H 3.701205 4.834669 4.400507 5.452993 3.882343 16 17 18 19 20 16 C 0.000000 17 H 1.094627 0.000000 18 H 1.095135 1.759918 0.000000 19 O 3.523355 4.599372 3.513844 0.000000 20 O 2.975477 3.974182 2.638880 2.290833 0.000000 21 C 3.331657 4.399856 2.913438 1.413151 1.413152 22 H 3.030245 4.002769 2.393869 2.074173 2.074174 23 H 4.400505 5.452988 3.882327 2.052684 2.052685 21 22 23 21 C 0.000000 22 H 1.102637 0.000000 23 H 1.096975 1.795638 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0123188 1.1698336 1.0728387 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.4822948447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.47D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000104 0.000000 -0.000052 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584733790 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 7.49D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-02 4.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.52D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.91D-07 9.24D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.95D-10 3.04D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.81D-13 9.00D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.35D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315820 -0.000009198 0.000140176 2 6 0.001316393 0.000009713 0.000139706 3 6 0.000828687 0.000228835 0.000033424 4 6 -0.000411960 -0.000007344 -0.000703434 5 6 -0.000412112 0.000006899 -0.000703193 6 6 0.000828121 -0.000229015 0.000033632 7 1 0.000099174 0.000013388 0.000003524 8 1 0.000109018 -0.000032211 0.000005233 9 1 0.000108939 0.000032305 0.000005314 10 1 -0.000028771 0.000012097 -0.000052686 11 1 -0.000028787 -0.000012156 -0.000052659 12 1 0.000099075 -0.000013411 0.000003514 13 6 0.000825326 -0.000034562 -0.000007038 14 1 0.000058692 0.000024010 -0.000066965 15 1 0.000001066 -0.000001399 0.000037732 16 6 0.000824948 0.000034099 -0.000007164 17 1 0.000058642 -0.000024119 -0.000067113 18 1 0.000000900 0.000001381 0.000037786 19 8 -0.001948131 -0.000082004 0.000589810 20 8 -0.001948541 0.000082397 0.000589933 21 6 -0.001469667 0.000000249 0.000056751 22 1 -0.000097334 0.000000019 -0.000000968 23 1 -0.000129498 0.000000027 -0.000015316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948541 RMS 0.000514157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000433 at pt 34 Maximum DWI gradient std dev = 0.009732192 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 6.05562 # OF POINTS ALONG THE PATH = 92 # 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 -2.014409 -0.669824 -0.728489 2 6 0 -2.014421 0.669726 -0.728548 3 6 0 -0.820840 1.295614 -0.037438 4 6 0 0.435645 0.777319 -0.785168 5 6 0 0.435658 -0.777379 -0.785103 6 6 0 -0.820817 -1.295629 -0.037325 7 1 0 -0.844144 2.389177 -0.060869 8 1 0 -2.801898 1.275718 -1.168993 9 1 0 -2.801876 -1.275868 -1.168881 10 1 0 0.448252 1.184893 -1.800754 11 1 0 0.448266 -1.185037 -1.800654 12 1 0 -0.844101 -2.389195 -0.060659 13 6 0 -0.785431 -0.777133 1.427320 14 1 0 -1.654899 -1.168673 1.964693 15 1 0 0.104228 -1.176252 1.925341 16 6 0 -0.785445 0.777247 1.427252 17 1 0 -1.654921 1.168819 1.964590 18 1 0 0.104206 1.176426 1.925237 19 8 0 1.669962 -1.145509 -0.168894 20 8 0 1.669941 1.145521 -0.168983 21 6 0 2.258911 0.000034 0.411079 22 1 0 2.107062 0.000075 1.503154 23 1 0 3.333879 0.000035 0.192402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339549 0.000000 3 C 2.401063 1.514597 0.000000 4 C 2.846086 2.453081 1.551284 0.000000 5 C 2.453080 2.846084 2.536747 1.554698 0.000000 6 C 1.514597 2.401062 2.591243 2.536747 1.551284 7 H 3.342562 2.184458 1.094062 2.181869 3.491343 8 H 2.144601 1.086894 2.281535 3.298092 3.852836 9 H 1.086894 2.144601 3.437613 3.852838 3.298090 10 H 3.264112 2.734919 2.175347 1.094390 2.209574 11 H 2.734914 3.264105 3.297452 2.209574 1.094390 12 H 2.184458 3.342562 3.684955 3.491343 2.181869 13 C 2.483830 2.872557 2.538316 2.966893 2.527028 14 H 2.762485 3.280627 3.282818 3.964719 3.476336 15 H 3.433351 3.865156 3.289129 3.357549 2.759610 16 C 2.872557 2.483830 1.554115 2.527026 2.966895 17 H 3.280626 2.762485 2.172530 3.476335 3.964721 18 H 3.865156 3.433351 2.173019 2.759608 3.357552 19 O 3.756862 4.145234 3.490051 2.366559 1.427845 20 O 4.145233 3.756862 2.498763 1.427845 2.366559 21 C 4.473096 4.473098 3.371136 2.315054 2.315054 22 H 4.734503 4.734506 3.553091 2.938394 2.938392 23 H 5.468175 5.468176 4.358100 3.155879 3.155879 6 7 8 9 10 6 C 0.000000 7 H 3.684955 0.000000 8 H 3.437613 2.510086 0.000000 9 H 2.281536 4.300344 2.551586 0.000000 10 H 3.297455 2.479473 3.312227 4.125280 0.000000 11 H 2.175347 4.179974 4.125272 3.312221 2.369930 12 H 1.094062 4.778371 4.300344 2.510086 4.179977 13 C 1.554115 3.499095 3.875716 3.324913 3.973912 14 H 2.172530 4.173550 4.136501 3.338612 4.913360 15 H 2.173019 4.190073 4.902308 4.246124 4.424606 16 C 2.538317 2.194599 3.324912 3.875717 3.479684 17 H 3.282818 2.499823 3.338612 4.136501 4.312935 18 H 3.289129 2.512917 4.246123 4.902308 3.741851 19 O 2.498765 4.338940 5.182670 4.584136 3.096178 20 O 3.490046 2.806954 4.584137 5.182670 2.038811 21 C 3.371132 3.944577 5.453053 5.453051 3.094282 22 H 3.553083 4.106530 5.732846 5.732842 3.882171 23 H 4.358098 4.819546 6.413152 6.413151 3.701810 11 12 13 14 15 11 H 0.000000 12 H 2.479474 0.000000 13 C 3.479685 2.194599 0.000000 14 H 4.312935 2.499823 1.094554 0.000000 15 H 3.741855 2.512917 1.094903 1.759584 0.000000 16 C 3.973912 3.499096 1.554380 2.198045 2.203581 17 H 4.913359 4.173550 2.198045 2.337492 2.931808 18 H 4.424607 4.190074 2.203581 2.931808 2.352677 19 O 2.038810 2.806952 2.951703 3.950624 2.615012 20 O 3.096182 4.338935 3.503374 4.578496 3.496895 21 C 3.094284 3.944570 3.302234 4.370069 2.884319 22 H 3.882170 4.106518 2.996051 3.966276 2.360790 23 H 3.701815 4.819541 4.370095 5.421698 3.849334 16 17 18 19 20 16 C 0.000000 17 H 1.094554 0.000000 18 H 1.094903 1.759584 0.000000 19 O 3.503383 4.578506 3.496907 0.000000 20 O 2.951696 3.950618 2.615002 2.291030 0.000000 21 C 3.302238 4.370073 2.884324 1.412621 1.412621 22 H 2.996057 3.966283 2.360802 2.073443 2.073442 23 H 4.370097 5.421700 3.849338 2.052176 2.052176 21 22 23 21 C 0.000000 22 H 1.102582 0.000000 23 H 1.096985 1.795314 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0110676 1.1793908 1.0808210 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.6645276302 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000535 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584874026 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 7.44D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-02 4.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.46D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-07 8.77D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.58D-10 2.98D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.48D-13 8.81D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.07D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047981 0.000000480 0.000041077 2 6 -0.000047983 -0.000000443 0.000041065 3 6 -0.000014645 0.000007126 -0.000041875 4 6 0.000013958 -0.000004984 -0.000075697 5 6 0.000013950 0.000004949 -0.000075673 6 6 -0.000014652 -0.000007125 -0.000041883 7 1 0.000001610 -0.000001148 -0.000004962 8 1 -0.000004642 -0.000000990 0.000008600 9 1 -0.000004641 0.000001001 0.000008603 10 1 0.000008510 0.000001404 0.000001414 11 1 0.000008516 -0.000001402 0.000001422 12 1 0.000001601 0.000001147 -0.000004963 13 6 0.000187970 -0.000006954 -0.000058671 14 1 0.000025823 0.000002365 0.000000459 15 1 0.000005898 -0.000002096 -0.000017445 16 6 0.000187892 0.000006867 -0.000058676 17 1 0.000025774 -0.000002366 0.000000471 18 1 0.000005923 0.000002106 -0.000017413 19 8 -0.000042905 0.000017146 0.000028796 20 8 -0.000042851 -0.000017125 0.000028671 21 6 -0.000203667 0.000000033 0.000196835 22 1 -0.000034534 0.000000006 -0.000004693 23 1 -0.000028925 0.000000003 0.000044537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203667 RMS 0.000053043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 38 Maximum DWI gradient std dev = 0.031677137 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014297 -0.669824 -0.728664 2 6 0 -2.014308 0.669726 -0.728723 3 6 0 -0.820937 1.295613 -0.037167 4 6 0 0.435750 0.777306 -0.784798 5 6 0 0.435762 -0.777365 -0.784733 6 6 0 -0.820914 -1.295629 -0.037053 7 1 0 -0.844231 2.389174 -0.060616 8 1 0 -2.801646 1.275723 -1.169406 9 1 0 -2.801623 -1.275874 -1.169293 10 1 0 0.448076 1.184801 -1.800414 11 1 0 0.448089 -1.184945 -1.800315 12 1 0 -0.844188 -2.389192 -0.060406 13 6 0 -0.786448 -0.777131 1.427582 14 1 0 -1.656292 -1.168682 1.964329 15 1 0 0.102848 -1.176226 1.926261 16 6 0 -0.786462 0.777245 1.427514 17 1 0 -1.656313 1.168828 1.964226 18 1 0 0.102828 1.176399 1.926157 19 8 0 1.670323 -1.145545 -0.169048 20 8 0 1.670302 1.145557 -0.169137 21 6 0 2.259949 0.000034 0.410162 22 1 0 2.109416 0.000075 1.502396 23 1 0 3.334644 0.000035 0.190205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339550 0.000000 3 C 2.401087 1.514635 0.000000 4 C 2.846061 2.453060 1.551405 0.000000 5 C 2.453059 2.846060 2.536806 1.554670 0.000000 6 C 1.514635 2.401086 2.591241 2.536806 1.551405 7 H 3.342576 2.184479 1.094060 2.181951 3.491374 8 H 2.144604 1.086892 2.281571 3.298041 3.852785 9 H 1.086892 2.144604 3.437641 3.852788 3.298040 10 H 3.263673 2.734440 2.175250 1.094386 2.209491 11 H 2.734434 3.263666 3.297314 2.209491 1.094386 12 H 2.184479 3.342575 3.684951 3.491374 2.181951 13 C 2.483651 2.872401 2.538296 2.967266 2.527476 14 H 2.762107 3.280312 3.282766 3.964998 3.476660 15 H 3.433274 3.865078 3.289136 3.358117 2.760327 16 C 2.872402 2.483652 1.554086 2.527474 2.967268 17 H 3.280313 2.762108 2.172442 3.476658 3.965000 18 H 3.865079 3.433274 2.173061 2.760324 3.358119 19 O 3.757114 4.145474 3.490419 2.366574 1.427853 20 O 4.145473 3.757114 2.499241 1.427853 2.366574 21 C 4.473792 4.473793 3.372015 2.315120 2.315120 22 H 4.736180 4.736183 3.554665 2.938793 2.938790 23 H 5.468473 5.468474 4.358793 3.155688 3.155688 6 7 8 9 10 6 C 0.000000 7 H 3.684951 0.000000 8 H 3.437640 2.510112 0.000000 9 H 2.281571 4.300364 2.551598 0.000000 10 H 3.297318 2.479409 3.311666 4.124776 0.000000 11 H 2.175249 4.179828 4.124768 3.311659 2.369745 12 H 1.094060 4.778366 4.300364 2.510112 4.179832 13 C 1.554086 3.499080 3.875510 3.324671 3.974064 14 H 2.172442 4.173510 4.136091 3.338092 4.913302 15 H 2.173061 4.190073 4.902172 4.245980 4.425125 16 C 2.538297 2.194580 3.324671 3.875511 3.479900 17 H 3.282767 2.499742 3.338093 4.136092 4.312914 18 H 3.289136 2.512968 4.245979 4.902173 3.742539 19 O 2.499242 4.339237 5.182833 4.584297 3.096087 20 O 3.490414 2.807353 4.584299 5.182833 2.038735 21 C 3.372011 3.945321 5.453637 5.453635 3.094059 22 H 3.554657 4.107898 5.734486 5.734482 3.882291 23 H 4.358790 4.820154 6.413265 6.413264 3.701150 11 12 13 14 15 11 H 0.000000 12 H 2.479410 0.000000 13 C 3.479901 2.194580 0.000000 14 H 4.312914 2.499742 1.094550 0.000000 15 H 3.742543 2.512968 1.094900 1.759569 0.000000 16 C 3.974064 3.499080 1.554377 2.198047 2.203559 17 H 4.913301 4.173511 2.198047 2.337510 2.931786 18 H 4.425126 4.190073 2.203559 2.931786 2.352625 19 O 2.038734 2.807352 2.953080 3.951987 2.616914 20 O 3.096091 4.339231 3.504548 4.579695 3.498325 21 C 3.094061 3.945314 3.304492 4.372445 2.887079 22 H 3.882290 4.107885 2.999279 3.969878 2.364246 23 H 3.701154 4.820150 4.372469 5.424284 3.852529 16 17 18 19 20 16 C 0.000000 17 H 1.094550 0.000000 18 H 1.094900 1.759569 0.000000 19 O 3.504558 4.579704 3.498335 0.000000 20 O 2.953072 3.951980 2.616903 2.291102 0.000000 21 C 3.304494 4.372449 2.887083 1.412619 1.412620 22 H 2.999285 3.969885 2.364256 2.073397 2.073397 23 H 4.372471 5.424286 3.852531 2.052165 2.052165 21 22 23 21 C 0.000000 22 H 1.102559 0.000000 23 H 1.096973 1.795280 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0109989 1.1789721 1.0804823 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.6132855814 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.29D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000027 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584871339 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036279 0.000000226 0.000037509 2 6 -0.000036248 -0.000000153 0.000037500 3 6 0.000012163 0.000000772 -0.000064189 4 6 -0.000012564 0.000002305 -0.000082218 5 6 -0.000012553 -0.000002335 -0.000082201 6 6 0.000012141 -0.000000789 -0.000064199 7 1 0.000001049 0.000000044 -0.000005238 8 1 -0.000005367 -0.000000100 0.000007337 9 1 -0.000005376 0.000000101 0.000007337 10 1 0.000005232 0.000002091 -0.000005873 11 1 0.000005236 -0.000002098 -0.000005873 12 1 0.000001041 -0.000000050 -0.000005244 13 6 0.000226780 -0.000001355 -0.000066856 14 1 0.000026108 0.000000806 0.000005926 15 1 0.000024585 -0.000001555 -0.000017849 16 6 0.000226680 0.000001293 -0.000066848 17 1 0.000026089 -0.000000823 0.000005915 18 1 0.000024566 0.000001556 -0.000017833 19 8 -0.000094063 0.000012453 0.000053395 20 8 -0.000094035 -0.000012436 0.000053256 21 6 -0.000234889 0.000000037 0.000218392 22 1 -0.000044887 0.000000007 0.000014093 23 1 -0.000015408 0.000000003 0.000043761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234889 RMS 0.000063032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000051 Magnitude of corrector gradient = 0.0005218070 Magnitude of analytic gradient = 0.0005235827 Magnitude of difference = 0.0000021221 Angle between gradients (degrees)= 0.1274 Pt 93 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.022851959 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23112 NET REACTION COORDINATE UP TO THIS POINT = 6.28674 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 2 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -500.488669 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.09620 -6.28674 2 -0.09606 -6.05562 3 -0.09548 -5.79427 4 -0.09431 -5.53169 5 -0.09247 -5.26902 6 -0.08986 -5.00611 7 -0.08642 -4.74293 8 -0.08217 -4.47958 9 -0.07718 -4.21616 10 -0.07158 -3.95269 11 -0.06550 -3.68919 12 -0.05907 -3.42569 13 -0.05243 -3.16218 14 -0.04570 -2.89867 15 -0.03902 -2.63516 16 -0.03250 -2.37165 17 -0.02628 -2.10813 18 -0.02046 -1.84462 19 -0.01519 -1.58110 20 -0.01057 -1.31759 21 -0.00672 -1.05407 22 -0.00371 -0.79056 23 -0.00161 -0.52705 24 -0.00039 -0.26357 25 0.00000 0.00000 26 -0.00035 0.26356 27 -0.00130 0.52704 28 -0.00271 0.79053 29 -0.00446 1.05403 30 -0.00643 1.31753 31 -0.00853 1.58103 32 -0.01067 1.84453 33 -0.01281 2.10804 34 -0.01490 2.37154 35 -0.01692 2.63505 36 -0.01884 2.89855 37 -0.02066 3.16206 38 -0.02237 3.42558 39 -0.02397 3.68909 40 -0.02546 3.95261 41 -0.02684 4.21612 42 -0.02811 4.47963 43 -0.02929 4.74314 44 -0.03036 5.00665 45 -0.03135 5.27016 46 -0.03226 5.53367 47 -0.03308 5.79717 48 -0.03384 6.06068 49 -0.03452 6.32419 50 -0.03515 6.58770 51 -0.03571 6.85121 52 -0.03623 7.11471 53 -0.03669 7.37821 54 -0.03711 7.64170 55 -0.03748 7.90518 56 -0.03781 8.16865 57 -0.03811 8.43213 58 -0.03839 8.69561 59 -0.03863 8.95910 60 -0.03885 9.22258 61 -0.03905 9.48607 62 -0.03923 9.74955 63 -0.03939 10.01303 64 -0.03954 10.27651 65 -0.03968 10.53999 66 -0.03980 10.80347 67 -0.03991 11.06695 68 -0.04002 11.33045 69 -0.04011 11.59395 70 -0.04020 11.85746 71 -0.04028 12.12098 72 -0.04035 12.38450 73 -0.04041 12.64801 74 -0.04047 12.91143 75 -0.04052 13.17431 76 -0.04056 13.43531 77 -0.04062 13.69604 78 -0.04069 13.95861 79 -0.04079 14.22183 80 -0.04091 14.48522 81 -0.04105 14.74864 82 -0.04120 15.01208 83 -0.04135 15.27552 84 -0.04151 15.53895 85 -0.04166 15.80234 86 -0.04179 16.06568 87 -0.04192 16.32895 88 -0.04203 16.59218 89 -0.04212 16.85542 90 -0.04220 17.11869 91 -0.04227 17.38199 92 -0.04233 17.64524 93 -0.04237 17.90837 94 -0.04241 18.17137 -------------------------------------------------------------------------- Total number of points: 93 Total number of gradient calculations: 95 Total number of Hessian calculations: 94 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014297 -0.669824 -0.728664 2 6 0 -2.014308 0.669726 -0.728723 3 6 0 -0.820937 1.295613 -0.037167 4 6 0 0.435750 0.777306 -0.784798 5 6 0 0.435762 -0.777365 -0.784733 6 6 0 -0.820914 -1.295629 -0.037053 7 1 0 -0.844231 2.389174 -0.060616 8 1 0 -2.801646 1.275723 -1.169406 9 1 0 -2.801623 -1.275874 -1.169293 10 1 0 0.448076 1.184801 -1.800414 11 1 0 0.448089 -1.184945 -1.800315 12 1 0 -0.844188 -2.389192 -0.060406 13 6 0 -0.786448 -0.777131 1.427582 14 1 0 -1.656292 -1.168682 1.964329 15 1 0 0.102848 -1.176226 1.926261 16 6 0 -0.786462 0.777245 1.427514 17 1 0 -1.656313 1.168828 1.964226 18 1 0 0.102828 1.176399 1.926157 19 8 0 1.670323 -1.145545 -0.169048 20 8 0 1.670302 1.145557 -0.169137 21 6 0 2.259949 0.000034 0.410162 22 1 0 2.109416 0.000075 1.502396 23 1 0 3.334644 0.000035 0.190205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339550 0.000000 3 C 2.401087 1.514635 0.000000 4 C 2.846061 2.453060 1.551405 0.000000 5 C 2.453059 2.846060 2.536806 1.554670 0.000000 6 C 1.514635 2.401086 2.591241 2.536806 1.551405 7 H 3.342576 2.184479 1.094060 2.181951 3.491374 8 H 2.144604 1.086892 2.281571 3.298041 3.852785 9 H 1.086892 2.144604 3.437641 3.852788 3.298040 10 H 3.263673 2.734440 2.175250 1.094386 2.209491 11 H 2.734434 3.263666 3.297314 2.209491 1.094386 12 H 2.184479 3.342575 3.684951 3.491374 2.181951 13 C 2.483651 2.872401 2.538296 2.967266 2.527476 14 H 2.762107 3.280312 3.282766 3.964998 3.476660 15 H 3.433274 3.865078 3.289136 3.358117 2.760327 16 C 2.872402 2.483652 1.554086 2.527474 2.967268 17 H 3.280313 2.762108 2.172442 3.476658 3.965000 18 H 3.865079 3.433274 2.173061 2.760324 3.358119 19 O 3.757114 4.145474 3.490419 2.366574 1.427853 20 O 4.145473 3.757114 2.499241 1.427853 2.366574 21 C 4.473792 4.473793 3.372015 2.315120 2.315120 22 H 4.736180 4.736183 3.554665 2.938793 2.938790 23 H 5.468473 5.468474 4.358793 3.155688 3.155688 6 7 8 9 10 6 C 0.000000 7 H 3.684951 0.000000 8 H 3.437640 2.510112 0.000000 9 H 2.281571 4.300364 2.551598 0.000000 10 H 3.297318 2.479409 3.311666 4.124776 0.000000 11 H 2.175249 4.179828 4.124768 3.311659 2.369745 12 H 1.094060 4.778366 4.300364 2.510112 4.179832 13 C 1.554086 3.499080 3.875510 3.324671 3.974064 14 H 2.172442 4.173510 4.136091 3.338092 4.913302 15 H 2.173061 4.190073 4.902172 4.245980 4.425125 16 C 2.538297 2.194580 3.324671 3.875511 3.479900 17 H 3.282767 2.499742 3.338093 4.136092 4.312914 18 H 3.289136 2.512968 4.245979 4.902173 3.742539 19 O 2.499242 4.339237 5.182833 4.584297 3.096087 20 O 3.490414 2.807353 4.584299 5.182833 2.038735 21 C 3.372011 3.945321 5.453637 5.453635 3.094059 22 H 3.554657 4.107898 5.734486 5.734482 3.882291 23 H 4.358790 4.820154 6.413265 6.413264 3.701150 11 12 13 14 15 11 H 0.000000 12 H 2.479410 0.000000 13 C 3.479901 2.194580 0.000000 14 H 4.312914 2.499742 1.094550 0.000000 15 H 3.742543 2.512968 1.094900 1.759569 0.000000 16 C 3.974064 3.499080 1.554377 2.198047 2.203559 17 H 4.913301 4.173511 2.198047 2.337510 2.931786 18 H 4.425126 4.190073 2.203559 2.931786 2.352625 19 O 2.038734 2.807352 2.953080 3.951987 2.616914 20 O 3.096091 4.339231 3.504548 4.579695 3.498325 21 C 3.094061 3.945314 3.304492 4.372445 2.887079 22 H 3.882290 4.107885 2.999279 3.969878 2.364246 23 H 3.701154 4.820150 4.372469 5.424284 3.852529 16 17 18 19 20 16 C 0.000000 17 H 1.094550 0.000000 18 H 1.094900 1.759569 0.000000 19 O 3.504558 4.579704 3.498335 0.000000 20 O 2.953072 3.951980 2.616903 2.291102 0.000000 21 C 3.304494 4.372449 2.887083 1.412619 1.412620 22 H 2.999285 3.969885 2.364256 2.073397 2.073397 23 H 4.372471 5.424286 3.852531 2.052165 2.052165 21 22 23 21 C 0.000000 22 H 1.102559 0.000000 23 H 1.096973 1.795280 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0109989 1.1789721 1.0804823 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15180 -19.15180 -10.27635 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18531 -10.18446 -10.18256 Alpha occ. eigenvalues -- -10.18237 -1.08201 -0.99185 -0.86268 -0.75233 Alpha occ. eigenvalues -- -0.74953 -0.74115 -0.64160 -0.61847 -0.59220 Alpha occ. eigenvalues -- -0.58776 -0.52784 -0.50907 -0.49766 -0.48522 Alpha occ. eigenvalues -- -0.44864 -0.43810 -0.43352 -0.40528 -0.40478 Alpha occ. eigenvalues -- -0.39495 -0.38597 -0.37599 -0.35185 -0.33581 Alpha occ. eigenvalues -- -0.32396 -0.30701 -0.29990 -0.26207 -0.26116 Alpha occ. eigenvalues -- -0.23763 Alpha virt. eigenvalues -- 0.01198 0.08108 0.10162 0.10898 0.13081 Alpha virt. eigenvalues -- 0.13598 0.14088 0.14508 0.15459 0.17185 Alpha virt. eigenvalues -- 0.17335 0.17628 0.20197 0.20533 0.21053 Alpha virt. eigenvalues -- 0.21986 0.22310 0.22766 0.24005 0.24580 Alpha virt. eigenvalues -- 0.25505 0.28067 0.31745 0.34522 0.39845 Alpha virt. eigenvalues -- 0.42235 0.48703 0.49977 0.51622 0.53892 Alpha virt. eigenvalues -- 0.55152 0.55511 0.56433 0.59561 0.59588 Alpha virt. eigenvalues -- 0.61150 0.62257 0.63520 0.64095 0.66715 Alpha virt. eigenvalues -- 0.67500 0.67873 0.71086 0.71158 0.76797 Alpha virt. eigenvalues -- 0.78449 0.80784 0.81056 0.82539 0.83163 Alpha virt. eigenvalues -- 0.84536 0.84866 0.85241 0.86451 0.86765 Alpha virt. eigenvalues -- 0.88025 0.89885 0.91537 0.92095 0.93207 Alpha virt. eigenvalues -- 0.94017 0.94839 0.96366 1.02445 1.03261 Alpha virt. eigenvalues -- 1.08806 1.10692 1.11078 1.15982 1.17477 Alpha virt. eigenvalues -- 1.19770 1.21405 1.25468 1.30505 1.33058 Alpha virt. eigenvalues -- 1.37261 1.39210 1.48655 1.48933 1.53193 Alpha virt. eigenvalues -- 1.58355 1.60852 1.62554 1.63839 1.67114 Alpha virt. eigenvalues -- 1.69911 1.71253 1.74202 1.76594 1.77214 Alpha virt. eigenvalues -- 1.78101 1.83489 1.83792 1.87097 1.90593 Alpha virt. eigenvalues -- 1.92546 1.93290 1.99665 2.01098 2.01491 Alpha virt. eigenvalues -- 2.02106 2.05134 2.05632 2.07137 2.09601 Alpha virt. eigenvalues -- 2.12464 2.13018 2.18647 2.21031 2.21613 Alpha virt. eigenvalues -- 2.24392 2.26271 2.31090 2.36671 2.37314 Alpha virt. eigenvalues -- 2.39035 2.41281 2.44178 2.46298 2.46724 Alpha virt. eigenvalues -- 2.48826 2.54377 2.57262 2.62317 2.66954 Alpha virt. eigenvalues -- 2.67640 2.69519 2.70689 2.72660 2.77725 Alpha virt. eigenvalues -- 2.82314 2.82552 2.86844 2.89861 2.92599 Alpha virt. eigenvalues -- 2.99022 3.15607 4.01994 4.17414 4.21234 Alpha virt. eigenvalues -- 4.26904 4.27386 4.41309 4.42748 4.55888 Alpha virt. eigenvalues -- 4.56457 4.71235 5.03064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978531 0.654583 -0.051601 -0.017439 -0.033745 0.345759 2 C 0.654583 4.978530 0.345760 -0.033745 -0.017439 -0.051601 3 C -0.051601 0.345760 5.070912 0.347174 -0.048101 0.009727 4 C -0.017439 -0.033745 0.347174 4.895231 0.330814 -0.048101 5 C -0.033745 -0.017439 -0.048101 0.330814 4.895230 0.347174 6 C 0.345759 -0.051601 0.009727 -0.048101 0.347174 5.070912 7 H 0.006779 -0.035320 0.370082 -0.036963 0.005514 -0.000007 8 H -0.047084 0.366323 -0.041993 0.002213 0.000010 0.005508 9 H 0.366323 -0.047084 0.005508 0.000010 0.002213 -0.041993 10 H 0.001597 0.002454 -0.063626 0.375295 -0.036611 0.003252 11 H 0.002454 0.001597 0.003252 -0.036610 0.375295 -0.063626 12 H -0.035320 0.006779 -0.000007 0.005514 -0.036963 0.370082 13 C -0.025705 -0.033337 -0.039932 -0.024442 -0.025787 0.345703 14 H -0.004798 0.002125 0.001611 0.000198 0.004506 -0.030502 15 H 0.005134 0.000883 0.001482 0.002519 -0.009836 -0.033517 16 C -0.033337 -0.025706 0.345703 -0.025787 -0.024442 -0.039932 17 H 0.002125 -0.004798 -0.030502 0.004506 0.000198 0.001611 18 H 0.000883 0.005134 -0.033517 -0.009836 0.002519 0.001482 19 O 0.002468 0.000848 -0.001092 -0.031882 0.226942 -0.045070 20 O 0.000848 0.002468 -0.045070 0.226942 -0.031882 -0.001092 21 C -0.000127 -0.000127 0.001150 -0.057708 -0.057708 0.001150 22 H -0.000105 -0.000105 0.002595 0.002120 0.002120 0.002595 23 H 0.000015 0.000015 -0.000427 0.002742 0.002742 -0.000427 7 8 9 10 11 12 1 C 0.006779 -0.047084 0.366323 0.001597 0.002454 -0.035320 2 C -0.035320 0.366323 -0.047084 0.002454 0.001597 0.006779 3 C 0.370082 -0.041993 0.005508 -0.063626 0.003252 -0.000007 4 C -0.036963 0.002213 0.000010 0.375295 -0.036610 0.005514 5 C 0.005514 0.000010 0.002213 -0.036611 0.375295 -0.036963 6 C -0.000007 0.005508 -0.041993 0.003252 -0.063626 0.370082 7 H 0.610162 -0.005884 -0.000131 -0.004993 -0.000169 0.000000 8 H -0.005884 0.592945 -0.006587 0.000338 0.000010 -0.000131 9 H -0.000131 -0.006587 0.592945 0.000010 0.000338 -0.005884 10 H -0.004993 0.000338 0.000010 0.615707 -0.006010 -0.000169 11 H -0.000169 0.000010 0.000338 -0.006010 0.615707 -0.004993 12 H 0.000000 -0.000131 -0.005884 -0.000169 -0.004993 0.610161 13 C 0.005163 -0.000178 0.003489 0.000110 0.006122 -0.040597 14 H -0.000145 -0.000003 0.000493 0.000009 -0.000159 -0.002398 15 H -0.000135 0.000019 -0.000181 -0.000039 0.000254 -0.001198 16 C -0.040597 0.003489 -0.000178 0.006122 0.000110 0.005163 17 H -0.002398 0.000493 -0.000003 -0.000159 0.000009 -0.000145 18 H -0.001198 -0.000181 0.000019 0.000254 -0.000039 -0.000135 19 O -0.000074 0.000003 -0.000051 0.002689 -0.042602 0.000828 20 O 0.000828 -0.000051 0.000003 -0.042602 0.002689 -0.000074 21 C -0.000360 0.000001 0.000001 0.005687 0.005687 -0.000360 22 H 0.000071 0.000000 0.000000 -0.000608 -0.000608 0.000071 23 H -0.000002 0.000000 0.000000 0.000265 0.000265 -0.000002 13 14 15 16 17 18 1 C -0.025705 -0.004798 0.005134 -0.033337 0.002125 0.000883 2 C -0.033337 0.002125 0.000883 -0.025706 -0.004798 0.005134 3 C -0.039932 0.001611 0.001482 0.345703 -0.030502 -0.033517 4 C -0.024442 0.000198 0.002519 -0.025787 0.004506 -0.009836 5 C -0.025787 0.004506 -0.009836 -0.024442 0.000198 0.002519 6 C 0.345703 -0.030502 -0.033517 -0.039932 0.001611 0.001482 7 H 0.005163 -0.000145 -0.000135 -0.040597 -0.002398 -0.001198 8 H -0.000178 -0.000003 0.000019 0.003489 0.000493 -0.000181 9 H 0.003489 0.000493 -0.000181 -0.000178 -0.000003 0.000019 10 H 0.000110 0.000009 -0.000039 0.006122 -0.000159 0.000254 11 H 0.006122 -0.000159 0.000254 0.000110 0.000009 -0.000039 12 H -0.040597 -0.002398 -0.001198 0.005163 -0.000145 -0.000135 13 C 5.085417 0.368684 0.362137 0.357664 -0.030356 -0.032710 14 H 0.368684 0.591192 -0.035747 -0.030356 -0.010656 0.004162 15 H 0.362137 -0.035747 0.587356 -0.032710 0.004162 -0.009957 16 C 0.357664 -0.030356 -0.032710 5.085417 0.368684 0.362137 17 H -0.030356 -0.010656 0.004162 0.368684 0.591192 -0.035747 18 H -0.032710 0.004162 -0.009957 0.362137 -0.035747 0.587355 19 O -0.001532 0.000154 0.009383 0.000876 -0.000018 -0.000391 20 O 0.000876 -0.000018 -0.000391 -0.001532 0.000154 0.009383 21 C 0.000656 0.000013 -0.000427 0.000656 0.000013 -0.000427 22 H -0.001046 0.000017 0.000168 -0.001046 0.000017 0.000168 23 H 0.000141 -0.000002 0.000114 0.000141 -0.000002 0.000114 19 20 21 22 23 1 C 0.002468 0.000848 -0.000127 -0.000105 0.000015 2 C 0.000848 0.002468 -0.000127 -0.000105 0.000015 3 C -0.001092 -0.045070 0.001150 0.002595 -0.000427 4 C -0.031882 0.226942 -0.057708 0.002120 0.002742 5 C 0.226942 -0.031882 -0.057708 0.002120 0.002742 6 C -0.045070 -0.001092 0.001150 0.002595 -0.000427 7 H -0.000074 0.000828 -0.000360 0.000071 -0.000002 8 H 0.000003 -0.000051 0.000001 0.000000 0.000000 9 H -0.000051 0.000003 0.000001 0.000000 0.000000 10 H 0.002689 -0.042602 0.005687 -0.000608 0.000265 11 H -0.042602 0.002689 0.005687 -0.000608 0.000265 12 H 0.000828 -0.000074 -0.000360 0.000071 -0.000002 13 C -0.001532 0.000876 0.000656 -0.001046 0.000141 14 H 0.000154 -0.000018 0.000013 0.000017 -0.000002 15 H 0.009383 -0.000391 -0.000427 0.000168 0.000114 16 C 0.000876 -0.001532 0.000656 -0.001046 0.000141 17 H -0.000018 0.000154 0.000013 0.000017 -0.000002 18 H -0.000391 0.009383 -0.000427 0.000168 0.000114 19 O 8.257710 -0.048209 0.264068 -0.053047 -0.033824 20 O -0.048209 8.257711 0.264068 -0.053047 -0.033824 21 C 0.264068 0.264068 4.641066 0.353133 0.373039 22 H -0.053047 -0.053047 0.353133 0.700192 -0.073588 23 H -0.033824 -0.033824 0.373039 -0.073588 0.619067 Mulliken charges: 1 1 C -0.118238 2 C -0.118238 3 C -0.149088 4 C 0.127237 5 C 0.127237 6 C -0.149088 7 H 0.129779 8 H 0.130740 9 H 0.130740 10 H 0.141029 11 H 0.141029 12 H 0.129779 13 C -0.280540 14 H 0.141621 15 H 0.150527 16 C -0.280540 17 H 0.141620 18 H 0.150527 19 O -0.508177 20 O -0.508178 21 C 0.206858 22 H 0.119929 23 H 0.143437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012502 2 C 0.012502 3 C -0.019309 4 C 0.268265 5 C 0.268265 6 C -0.019309 13 C 0.011608 16 C 0.011608 19 O -0.508177 20 O -0.508178 21 C 0.470224 APT charges: 1 1 C -0.575529 2 C -0.575529 3 C -0.569351 4 C -0.302244 5 C -0.302243 6 C -0.569350 7 H 0.495596 8 H 0.636718 9 H 0.636718 10 H 0.474185 11 H 0.474184 12 H 0.495595 13 C -0.880211 14 H 0.537187 15 H 0.371055 16 C -0.880211 17 H 0.537187 18 H 0.371055 19 O -0.368722 20 O -0.368722 21 C -0.600091 22 H 0.330234 23 H 0.632490 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061189 2 C 0.061189 3 C -0.073755 4 C 0.171941 5 C 0.171941 6 C -0.073755 13 C 0.028030 16 C 0.028031 19 O -0.368722 20 O -0.368722 21 C 0.362633 Electronic spatial extent (au): = 1325.6650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3906 Y= 0.0000 Z= 0.0464 Tot= 1.3914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5225 YY= -66.6933 ZZ= -63.3335 XY= 0.0001 XZ= 2.1504 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3272 YY= -1.8435 ZZ= 1.5163 XY= 0.0001 XZ= 2.1504 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.7377 YYY= -0.0007 ZZZ= -6.0155 XYY= -7.0930 XXY= 0.0003 XXZ= 0.2939 XZZ= 7.8142 YZZ= 0.0001 YYZ= -3.9218 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.6907 YYYY= -446.2333 ZZZZ= -385.5943 XXXY= -0.0006 XXXZ= 10.1435 YYYX= -0.0018 YYYZ= 0.0014 ZZZX= -15.9800 ZZZY= 0.0006 XXYY= -234.3372 XXZZ= -208.0915 YYZZ= -135.8092 XXYZ= 0.0010 YYXZ= 0.3619 ZZXY= -0.0012 N-N= 6.766132855814D+02 E-N=-2.518419173652D+03 KE= 4.960134139231D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.607 0.000 142.537 11.379 -0.001 115.045 This type of calculation cannot be archived. A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 2 days 5 hours 25 minutes 4.7 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 7 Scr= 2 Normal termination of Gaussian 09 at Wed Feb 22 06:20:45 2017.