Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10026358/Gau-27570.inp" -scrdir="/home/scan-user-1/run/10026358/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27571. 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 16-Feb-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3675805.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall) b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=300,44=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=300,44=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=300,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.7585 0.69453 -0.97107 C -0.75851 -0.69469 -0.97092 C 1.19392 -1.36452 0.07835 C 1.19414 1.36454 0.07813 H -0.50625 -1.34476 -1.79207 H -0.5062 1.34446 -1.79231 H 1.08884 2.44471 -0.01252 H 1.08844 -2.44469 -0.01209 C 0.79226 0.77925 1.41661 H 1.50732 1.14219 2.16795 H -0.18121 1.1837 1.71494 C 0.79232 -0.77893 1.41678 H -0.18102 -1.18338 1.71554 H 1.50767 -1.14163 2.16797 C 2.1097 0.70374 -0.72671 H 2.64944 1.24415 -1.50197 C 2.10958 -0.70402 -0.72661 H 2.6492 -1.24463 -1.50181 O -1.81588 1.14792 -0.18585 O -1.81588 -1.14792 -0.18561 C -2.40407 0.00006 0.41869 H -2.19983 0.00017 1.49821 H -3.48748 0.00004 0.24035 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 = 300 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 -0.758501 0.694533 -0.971066 2 6 0 -0.758508 -0.694687 -0.970922 3 6 0 1.193919 -1.364520 0.078349 4 6 0 1.194139 1.364536 0.078130 5 1 0 -0.506246 -1.344762 -1.792066 6 1 0 -0.506201 1.344464 -1.792314 7 1 0 1.088841 2.444707 -0.012519 8 1 0 1.088437 -2.444691 -0.012090 9 6 0 0.792259 0.779245 1.416605 10 1 0 1.507321 1.142185 2.167945 11 1 0 -0.181205 1.183699 1.714944 12 6 0 0.792323 -0.778932 1.416781 13 1 0 -0.181017 -1.183381 1.715541 14 1 0 1.507667 -1.141634 2.167970 15 6 0 2.109702 0.703739 -0.726710 16 1 0 2.649440 1.244150 -1.501974 17 6 0 2.109583 -0.704015 -0.726607 18 1 0 2.649204 -1.244630 -1.501811 19 8 0 -1.815875 1.147919 -0.185850 20 8 0 -1.815877 -1.147924 -0.185610 21 6 0 -2.404066 0.000056 0.418688 22 1 0 -2.199834 0.000166 1.498208 23 1 0 -3.487484 0.000038 0.240353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389220 0.000000 3 C 3.025378 2.315517 0.000000 4 C 2.315711 3.025515 2.729056 0.000000 5 H 2.212781 1.077270 2.527727 3.705299 0.000000 6 H 1.077271 2.212799 3.705183 2.527869 2.689226 7 H 2.719300 3.766567 3.811759 1.089070 4.480085 8 H 3.766370 2.719022 1.089071 3.811761 2.630812 9 C 2.848334 3.205876 2.558904 1.515120 4.061169 10 H 3.897144 4.284923 3.278445 2.124818 5.091271 11 H 2.790556 3.327986 3.326083 2.145561 4.335653 12 C 3.205927 2.848385 1.515121 2.558886 3.507584 13 H 3.328349 2.790950 2.145614 3.326267 3.526347 14 H 4.284924 3.897173 2.124766 3.278204 4.447358 15 C 2.878608 3.200291 2.400932 1.386606 3.489201 16 H 3.492564 3.956667 3.379515 2.151540 4.092062 17 C 3.200250 2.878493 1.386601 2.400946 2.896260 18 H 3.956576 3.492389 2.151542 3.379523 3.170353 19 O 1.392897 2.264853 3.929505 3.029322 3.241684 20 O 2.264869 1.392899 3.029102 3.929658 2.081965 21 C 2.263095 2.263083 3.863081 3.863271 3.209001 22 H 2.942261 2.942252 3.923764 3.923924 3.937382 23 H 3.065487 3.065475 4.878914 4.879115 3.850584 6 7 8 9 10 6 H 0.000000 7 H 2.631039 0.000000 8 H 4.479929 4.889398 0.000000 9 C 3.507511 2.214525 3.538736 0.000000 10 H 4.447341 2.574124 4.218257 1.098886 0.000000 11 H 3.525950 2.487426 4.214244 1.095546 1.748729 12 C 4.061190 3.538738 2.214522 1.558177 2.183154 13 H 4.335988 4.214470 2.487393 2.211002 2.909194 14 H 5.091188 4.218031 2.574174 2.183148 2.283819 15 C 2.896375 2.140840 3.386189 2.516974 2.989001 16 H 3.170557 2.468863 4.273644 3.490467 3.844885 17 C 3.489172 3.386191 2.140847 2.920404 3.485628 18 H 4.091990 4.273632 2.468888 4.007676 4.524145 19 O 2.081971 3.185762 4.622993 3.083204 4.072348 20 O 3.241720 4.623240 3.185397 3.617105 4.671987 21 C 3.209027 4.285167 4.284849 3.437945 4.434333 22 H 3.937393 4.367317 4.367042 3.092934 3.936465 23 H 3.850619 5.194526 5.194178 4.506321 5.474321 11 12 13 14 15 11 H 0.000000 12 C 2.211013 0.000000 13 H 2.367080 1.095549 0.000000 14 H 2.909415 1.098888 1.748739 0.000000 15 C 3.382350 2.920335 3.843593 3.485258 0.000000 16 H 4.285413 4.007602 4.925119 4.523726 1.088299 17 C 3.843481 2.516922 3.382414 2.988710 1.407754 18 H 4.924988 3.490424 4.285470 3.844608 2.165176 19 O 2.507278 3.617164 3.423888 4.672093 3.987478 20 O 3.423554 3.083264 2.507668 4.072508 4.373970 21 C 2.832384 3.438010 2.832719 4.434535 4.709693 22 H 2.350019 3.092997 2.350242 3.936731 4.900753 23 H 3.808799 4.506387 3.809119 5.474546 5.723539 16 17 18 19 20 16 H 0.000000 17 C 2.165176 0.000000 18 H 2.488780 1.088300 0.000000 19 O 4.656230 4.373934 5.233830 0.000000 20 O 5.233917 3.987351 4.656038 2.295843 0.000000 21 C 5.547489 4.709612 5.547350 1.424438 1.424430 22 H 5.836441 4.900688 5.836335 2.073840 2.073831 23 H 6.499643 5.723448 6.499483 2.072090 2.072084 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097997 1.800067 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): 1.9100622 1.0127510 0.9486907 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 650.5346776962 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) = -500.488668995 A.U. after 15 cycles NFock= 15 Conv=0.48D-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= 1.51D-01 2.24D-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= 3.28D-02 4.71D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-06 1.35D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-09 4.70D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.72D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -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 -0.44104 -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 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 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 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61335 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 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86450 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37046 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923717 0.490222 -0.006325 0.109651 -0.042178 0.381030 2 C 0.490222 4.923715 0.109667 -0.006325 0.381033 -0.042178 3 C -0.006325 0.109667 4.999288 -0.022711 -0.018631 0.001041 4 C 0.109651 -0.006325 -0.022711 4.999250 0.001041 -0.018622 5 H -0.042178 0.381033 -0.018631 0.001041 0.540700 -0.000192 6 H 0.381030 -0.042178 0.001041 -0.018622 -0.000192 0.540691 7 H -0.008900 0.001099 0.000137 0.361913 -0.000034 -0.000379 8 H 0.001100 -0.008905 0.361914 0.000137 -0.000381 -0.000034 9 C -0.004116 -0.014419 -0.033020 0.374478 0.000286 0.000460 10 H 0.002064 0.000341 0.002385 -0.039430 0.000003 -0.000059 11 H -0.010514 0.000553 0.001388 -0.033821 -0.000050 0.000523 12 C -0.014423 -0.004126 0.374474 -0.033027 0.000462 0.000286 13 H 0.000554 -0.010501 -0.033811 0.001390 0.000522 -0.000050 14 H 0.000341 0.002065 -0.039438 0.002383 -0.000059 0.000003 15 C -0.016885 -0.022831 -0.043944 0.553433 0.002106 -0.004214 16 H 0.000631 -0.000074 0.006077 -0.052126 0.000020 0.000298 17 C -0.022839 -0.016903 0.553402 -0.043943 -0.004215 0.002107 18 H -0.000074 0.000631 -0.052128 0.006077 0.000298 0.000020 19 O 0.230650 -0.039178 -0.000389 -0.010794 0.002500 -0.036732 20 O -0.039176 0.230647 -0.010799 -0.000388 -0.036733 0.002500 21 C -0.058174 -0.058176 0.000260 0.000260 0.005649 0.005649 22 H 0.004888 0.004888 0.000715 0.000714 -0.000394 -0.000394 23 H 0.003983 0.003982 -0.000074 -0.000074 0.000081 0.000081 7 8 9 10 11 12 1 C -0.008900 0.001100 -0.004116 0.002064 -0.010514 -0.014423 2 C 0.001099 -0.008905 -0.014419 0.000341 0.000553 -0.004126 3 C 0.000137 0.361914 -0.033020 0.002385 0.001388 0.374474 4 C 0.361913 0.000137 0.374478 -0.039430 -0.033821 -0.033027 5 H -0.000034 -0.000381 0.000286 0.000003 -0.000050 0.000462 6 H -0.000379 -0.000034 0.000460 -0.000059 0.000523 0.000286 7 H 0.613633 -0.000004 -0.051200 -0.000657 -0.000665 0.005215 8 H -0.000004 0.613631 0.005215 -0.000112 -0.000156 -0.051199 9 C -0.051200 0.005215 5.060599 0.375818 0.352741 0.333679 10 H -0.000657 -0.000112 0.375818 0.602097 -0.042570 -0.034061 11 H -0.000665 -0.000156 0.352741 -0.042570 0.605953 -0.027675 12 C 0.005215 -0.051199 0.333679 -0.034061 -0.027675 5.060581 13 H -0.000156 -0.000667 -0.027677 0.004404 -0.012412 0.352751 14 H -0.000112 -0.000655 -0.034060 -0.012447 0.004406 0.375820 15 C -0.042415 0.007379 -0.023519 -0.005861 0.003492 -0.031229 16 H -0.007995 -0.000145 0.005698 -0.000050 -0.000199 -0.000156 17 C 0.007379 -0.042416 -0.031232 0.001687 0.001074 -0.023518 18 H -0.000145 -0.007994 -0.000156 -0.000001 0.000017 0.005698 19 O 0.000523 -0.000011 -0.004502 0.000029 0.013086 0.000321 20 O -0.000011 0.000524 0.000320 -0.000028 0.000124 -0.004493 21 C -0.000038 -0.000038 -0.000449 -0.000014 -0.000292 -0.000448 22 H 0.000009 0.000009 0.000523 0.000088 -0.001805 0.000521 23 H 0.000000 0.000000 0.000065 -0.000002 0.000259 0.000066 13 14 15 16 17 18 1 C 0.000554 0.000341 -0.016885 0.000631 -0.022839 -0.000074 2 C -0.010501 0.002065 -0.022831 -0.000074 -0.016903 0.000631 3 C -0.033811 -0.039438 -0.043944 0.006077 0.553402 -0.052128 4 C 0.001390 0.002383 0.553433 -0.052126 -0.043943 0.006077 5 H 0.000522 -0.000059 0.002106 0.000020 -0.004215 0.000298 6 H -0.000050 0.000003 -0.004214 0.000298 0.002107 0.000020 7 H -0.000156 -0.000112 -0.042415 -0.007995 0.007379 -0.000145 8 H -0.000667 -0.000655 0.007379 -0.000145 -0.042416 -0.007994 9 C -0.027677 -0.034060 -0.023519 0.005698 -0.031232 -0.000156 10 H 0.004404 -0.012447 -0.005861 -0.000050 0.001687 -0.000001 11 H -0.012412 0.004406 0.003492 -0.000199 0.001074 0.000017 12 C 0.352751 0.375820 -0.031229 -0.000156 -0.023518 0.005698 13 H 0.605942 -0.042567 0.001073 0.000017 0.003494 -0.000199 14 H -0.042567 0.602093 0.001689 -0.000001 -0.005866 -0.000050 15 C 0.001073 0.001689 4.906200 0.367130 0.509928 -0.051750 16 H 0.000017 -0.000001 0.367130 0.624219 -0.051752 -0.007408 17 C 0.003494 -0.005866 0.509928 -0.051752 4.906262 0.367131 18 H -0.000199 -0.000050 -0.051750 -0.007408 0.367131 0.624219 19 O 0.000123 -0.000028 0.000580 -0.000014 0.000474 0.000001 20 O 0.013073 0.000029 0.000474 0.000001 0.000580 -0.000014 21 C -0.000291 -0.000014 -0.000126 0.000000 -0.000126 0.000000 22 H -0.001802 0.000088 -0.000062 0.000000 -0.000062 0.000000 23 H 0.000259 -0.000002 0.000006 0.000000 0.000006 0.000000 19 20 21 22 23 1 C 0.230650 -0.039176 -0.058174 0.004888 0.003983 2 C -0.039178 0.230647 -0.058176 0.004888 0.003982 3 C -0.000389 -0.010799 0.000260 0.000715 -0.000074 4 C -0.010794 -0.000388 0.000260 0.000714 -0.000074 5 H 0.002500 -0.036733 0.005649 -0.000394 0.000081 6 H -0.036732 0.002500 0.005649 -0.000394 0.000081 7 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 8 H -0.000011 0.000524 -0.000038 0.000009 0.000000 9 C -0.004502 0.000320 -0.000449 0.000523 0.000065 10 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 11 H 0.013086 0.000124 -0.000292 -0.001805 0.000259 12 C 0.000321 -0.004493 -0.000448 0.000521 0.000066 13 H 0.000123 0.013073 -0.000291 -0.001802 0.000259 14 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 15 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 16 H -0.000014 0.000001 0.000000 0.000000 0.000000 17 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 18 H 0.000001 -0.000014 0.000000 0.000000 0.000000 19 O 8.190560 -0.042486 0.255652 -0.050946 -0.035469 20 O -0.042486 8.190573 0.255655 -0.050947 -0.035470 21 C 0.255652 0.255655 4.669070 0.360619 0.366227 22 H -0.050946 -0.050947 0.360619 0.665547 -0.072752 23 H -0.035469 -0.035470 0.366227 -0.072752 0.618291 Mulliken charges: 1 1 C 0.074774 2 C 0.074773 3 C -0.149477 4 C -0.149466 5 H 0.168165 6 H 0.168164 7 H 0.122802 8 H 0.122808 9 C -0.285533 10 H 0.146375 11 H 0.146545 12 C -0.285517 13 H 0.146532 14 H 0.146382 15 C -0.110654 16 H 0.115828 17 C -0.110652 18 H 0.115826 19 O -0.473952 20 O -0.473954 21 C 0.199144 22 H 0.140553 23 H 0.150536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242937 2 C 0.242937 3 C -0.026669 4 C -0.026664 9 C 0.007386 12 C 0.007397 15 C 0.005174 17 C 0.005174 19 O -0.473952 20 O -0.473954 21 C 0.490234 APT charges: 1 1 C -0.405217 2 C -0.405195 3 C -0.691008 4 C -0.691040 5 H 0.522914 6 H 0.522917 7 H 0.476066 8 H 0.476033 9 C -0.855515 10 H 0.553109 11 H 0.329258 12 C -0.855576 13 H 0.329323 14 H 0.553097 15 C -0.405428 16 H 0.579685 17 C -0.405437 18 H 0.579665 19 O -0.299657 20 O -0.299667 21 C -0.600470 22 H 0.335239 23 H 0.656903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.117700 2 C 0.117719 3 C -0.214975 4 C -0.214974 9 C 0.026852 12 C 0.026843 15 C 0.174258 17 C 0.174228 19 O -0.299657 20 O -0.299667 21 C 0.391673 Electronic spatial extent (au): = 1462.8671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0619 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5895 YY= -1.7849 ZZ= 3.3744 XY= 0.0000 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3311 YYY= -0.0012 ZZZ= -4.5900 XYY= 4.5858 XXY= 0.0012 XXZ= 2.3236 XZZ= -4.2928 YZZ= 0.0003 YYZ= -4.6297 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3334 YYYY= -454.0204 ZZZZ= -400.8103 XXXY= -0.0009 XXXZ= -25.2470 YYYX= 0.0020 YYYZ= 0.0011 ZZZX= 1.4227 ZZZY= -0.0019 XXYY= -270.3038 XXZZ= -230.4583 YYZZ= -137.0171 XXYZ= 0.0019 YYXZ= -2.4754 ZZXY= 0.0007 N-N= 6.505346776962D+02 E-N=-2.466037865831D+03 KE= 4.958567321678D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.011 -0.003 180.117 -8.211 -0.002 127.240 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 -0.000001934 0.000002217 -0.000002185 2 6 0.000008391 -0.000004062 0.000000189 3 6 -0.000004812 -0.000001058 0.000001028 4 6 0.000002483 -0.000004112 -0.000000952 5 1 0.000000528 -0.000000461 -0.000000610 6 1 0.000001339 -0.000000828 0.000001076 7 1 -0.000001309 -0.000000152 -0.000001696 8 1 0.000001482 0.000000401 -0.000001338 9 6 -0.000000501 0.000001586 -0.000000951 10 1 0.000001206 0.000000567 -0.000000286 11 1 -0.000000014 0.000000729 0.000002328 12 6 0.000000287 -0.000000242 0.000004601 13 1 0.000000931 -0.000000958 -0.000002419 14 1 -0.000001420 -0.000000187 0.000001119 15 6 -0.000002935 0.000002252 0.000004297 16 1 -0.000001062 -0.000000294 -0.000000469 17 6 0.000004215 -0.000000152 -0.000002197 18 1 -0.000000790 0.000000595 -0.000000010 19 8 -0.000001569 0.000003327 0.000002339 20 8 -0.000002333 -0.000001332 -0.000001475 21 6 -0.000002532 0.000001024 -0.000000327 22 1 -0.000000042 0.000000483 -0.000001935 23 1 0.000000393 0.000000660 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008391 RMS 0.000002100 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 -0.721309 0.700001 -0.941792 2 6 0 -0.721313 -0.700150 -0.941645 3 6 0 1.198850 -1.360137 0.090003 4 6 0 1.199072 1.360158 0.089786 5 1 0 -0.495955 -1.336756 -1.783123 6 1 0 -0.495911 1.336461 -1.783371 7 1 0 1.102859 2.441711 0.003684 8 1 0 1.102460 -2.441692 0.004115 9 6 0 0.814420 0.779124 1.436353 10 1 0 1.535542 1.143142 2.181251 11 1 0 -0.157220 1.183151 1.741457 12 6 0 0.814483 -0.778807 1.436527 13 1 0 -0.157031 -1.182828 1.742050 14 1 0 1.535886 -1.142590 2.181270 15 6 0 2.131380 0.700474 -0.709305 16 1 0 2.680032 1.244421 -1.475885 17 6 0 2.131262 -0.700747 -0.709202 18 1 0 2.679800 -1.244898 -1.475719 19 8 0 -1.792029 1.147054 -0.168478 20 8 0 -1.792032 -1.147056 -0.168238 21 6 0 -2.379685 0.000058 0.436835 22 1 0 -2.175561 0.000169 1.516413 23 1 0 -3.462973 0.000040 0.258527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400151 0.000000 3 C 2.999296 2.277478 0.000000 4 C 2.277679 2.999433 2.720295 0.000000 5 H 2.215175 1.078953 2.526165 3.695166 0.000000 6 H 1.078954 2.215196 3.695049 2.526311 2.673217 7 H 2.693523 3.754003 3.804039 1.089232 4.475008 8 H 3.753812 2.693247 1.089233 3.804042 2.640082 9 C 2.832012 3.193994 2.556733 1.516179 4.069282 10 H 3.878549 4.271252 3.279189 2.129444 5.098346 11 H 2.784144 3.326268 3.321828 2.144499 4.345956 12 C 3.194046 2.832059 1.516182 2.556715 3.520610 13 H 3.326629 2.784531 2.144553 3.322013 3.544772 14 H 4.271251 3.878569 2.129394 3.278948 4.458979 15 C 2.862147 3.186470 2.398880 1.393890 3.493749 16 H 3.485795 3.954228 3.380774 2.158232 4.104116 17 C 3.186433 2.862030 1.393886 2.398894 2.908622 18 H 3.954143 3.485621 2.158235 3.380781 3.191920 19 O 1.394386 2.270767 3.911288 3.009784 3.233605 20 O 2.270782 1.394389 3.009562 3.911445 2.079340 21 C 2.267321 2.267310 3.843999 3.844192 3.203704 22 H 2.940644 2.940635 3.907906 3.908067 3.936417 23 H 3.073668 3.073658 4.859122 4.859326 3.841686 6 7 8 9 10 6 H 0.000000 7 H 2.640305 0.000000 8 H 4.474856 4.883403 0.000000 9 C 3.520542 2.213579 3.536655 0.000000 10 H 4.458969 2.572021 4.216457 1.098817 0.000000 11 H 3.544380 2.488299 4.212438 1.095632 1.749418 12 C 4.069304 3.536656 2.213576 1.557932 2.183673 13 H 4.346292 4.212662 2.488267 2.210525 2.909954 14 H 5.098262 4.216232 2.572066 2.183667 2.285732 15 C 2.908738 2.144322 3.382433 2.518813 2.984341 16 H 3.192121 2.471862 4.273940 3.489719 3.833374 17 C 3.493722 3.382434 2.144328 2.920188 3.479874 18 H 4.104047 4.273928 2.471887 4.007053 4.515029 19 O 2.079345 3.175871 4.613779 3.082926 4.073570 20 O 3.233642 4.614022 3.175511 3.616417 4.673099 21 C 3.203731 4.275208 4.274894 3.436318 4.436060 22 H 3.936430 4.358615 4.358343 3.090820 3.939630 23 H 3.841722 5.183968 5.183624 4.504479 5.476194 11 12 13 14 15 11 H 0.000000 12 C 2.210536 0.000000 13 H 2.365979 1.095635 0.000000 14 H 2.910174 1.098819 1.749428 0.000000 15 C 3.387758 2.920117 3.846140 3.479501 0.000000 16 H 4.290110 4.006977 4.929053 4.514607 1.088366 17 C 3.846031 2.518760 3.387820 2.984046 1.401221 18 H 4.928928 3.489674 4.290163 3.833090 2.161626 19 O 2.514311 3.616475 3.428074 4.673201 3.985608 20 O 3.427741 3.082985 2.514698 4.073726 4.370273 21 C 2.835683 3.436382 2.836017 4.436259 4.706796 22 H 2.350275 3.090882 2.350501 3.939895 4.898367 23 H 3.811408 4.504543 3.811728 5.476416 5.720498 16 17 18 19 20 16 H 0.000000 17 C 2.161626 0.000000 18 H 2.489319 1.088367 0.000000 19 O 4.660271 4.370236 5.237133 0.000000 20 O 5.237219 3.985482 4.660081 2.294110 0.000000 21 C 5.550466 4.706715 5.550330 1.423848 1.423839 22 H 5.837705 4.898303 5.837600 2.073958 2.073950 23 H 6.503321 5.720408 6.503163 2.071238 2.071232 21 22 23 21 C 0.000000 22 H 1.098707 0.000000 23 H 1.097864 1.799918 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): 1.9150525 1.0171574 0.9525804 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 651.1871380800 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= 0.041998 0.000004 0.035543 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) = -500.489054515 A.U. after 13 cycles NFock= 13 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= 1.49D-01 2.21D-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= 3.22D-02 4.44D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-04 2.07D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-06 1.28D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-09 4.72D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.70D-12 1.32D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.003858818 0.002078837 0.002249114 2 6 0.003869757 -0.002080393 0.002252368 3 6 -0.004596562 0.001018018 -0.001700038 4 6 -0.004588677 -0.001022933 -0.001701564 5 1 -0.000298812 0.000426108 0.000099100 6 1 -0.000298051 -0.000427381 0.000100793 7 1 -0.000143625 -0.000082747 -0.000041829 8 1 -0.000140719 0.000082990 -0.000041422 9 6 0.000048608 -0.000004426 0.000234100 10 1 0.000100205 0.000013223 -0.000124909 11 1 0.000057249 -0.000014201 0.000135116 12 6 0.000049232 0.000005756 0.000239177 13 1 0.000058194 0.000013971 0.000130281 14 1 0.000097520 -0.000012927 -0.000123610 15 6 -0.000031537 -0.000882604 -0.000519944 16 1 0.000168738 -0.000013018 0.000211878 17 6 -0.000024156 0.000884510 -0.000526546 18 1 0.000169054 0.000013298 0.000212391 19 8 0.000513745 -0.000293330 -0.000439835 20 8 0.000512758 0.000295128 -0.000443451 21 6 0.000535213 0.000000978 -0.000169921 22 1 0.000030132 0.000000489 -0.000007049 23 1 0.000052915 0.000000656 -0.000024202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004596562 RMS 0.001222950 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 = 0.000002472 at pt 44 Maximum DWI gradient std dev = 0.051258088 at pt 27 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 = 0.26357 NET REACTION COORDINATE UP TO THIS POINT = 0.26357 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706491 0.706158 -0.931735 2 6 0 -0.706471 -0.706314 -0.931576 3 6 0 1.181266 -1.355878 0.083011 4 6 0 1.181486 1.355897 0.082795 5 1 0 -0.507357 -1.328252 -1.791972 6 1 0 -0.507305 1.327953 -1.792213 7 1 0 1.095781 2.438917 0.001857 8 1 0 1.095434 -2.438907 0.002306 9 6 0 0.814529 0.779013 1.437269 10 1 0 1.541141 1.144208 2.176047 11 1 0 -0.155433 1.182480 1.748545 12 6 0 0.814579 -0.778696 1.437442 13 1 0 -0.155283 -1.182142 1.749054 14 1 0 1.541409 -1.143680 2.176108 15 6 0 2.130949 0.697106 -0.710997 16 1 0 2.689223 1.244927 -1.467794 17 6 0 2.130843 -0.697376 -0.710896 18 1 0 2.689017 -1.245396 -1.467622 19 8 0 -1.790493 1.146262 -0.169818 20 8 0 -1.790501 -1.146260 -0.169583 21 6 0 -2.377611 0.000060 0.436091 22 1 0 -2.174081 0.000174 1.515838 23 1 0 -3.460694 0.000049 0.257377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412472 0.000000 3 C 2.974110 2.239391 0.000000 4 C 2.239618 2.974230 2.711775 0.000000 5 H 2.217766 1.080155 2.523445 3.683965 0.000000 6 H 1.080150 2.217793 3.683841 2.523578 2.656206 7 H 2.668751 3.743246 3.796626 1.089417 4.469837 8 H 3.743101 2.668497 1.089418 3.796633 2.649892 9 C 2.816202 3.182934 2.554657 1.517252 4.076267 10 H 3.860317 4.258347 3.280357 2.134448 5.104369 11 H 2.777490 3.324791 3.317233 2.142930 4.354640 12 C 3.182993 2.816217 1.517261 2.554638 3.532512 13 H 3.325077 2.777768 2.142953 3.317380 3.561484 14 H 4.258362 3.860305 2.134429 3.280150 4.469582 15 C 2.846027 3.173199 2.397309 1.401995 3.497320 16 H 3.479728 3.952924 3.382768 2.165620 4.116367 17 C 3.173191 2.845897 1.402002 2.397322 2.920074 18 H 3.952874 3.479554 2.165637 3.382775 3.213857 19 O 1.396163 2.277590 3.893069 2.990054 3.225065 20 O 2.277588 1.396176 2.989840 3.893223 2.076469 21 C 2.272041 2.272045 3.824767 3.824955 3.197894 22 H 2.939872 2.939871 3.892329 3.892483 3.935008 23 H 3.081918 3.081932 4.839085 4.839281 3.832286 6 7 8 9 10 6 H 0.000000 7 H 2.650058 0.000000 8 H 4.469710 4.877825 0.000000 9 C 3.532440 2.212418 3.534550 0.000000 10 H 4.469561 2.569382 4.214561 1.098692 0.000000 11 H 3.561171 2.488994 4.210519 1.095676 1.750025 12 C 4.076275 3.534546 2.212419 1.557709 2.184259 13 H 4.354890 4.210692 2.488952 2.209949 2.910684 14 H 5.104289 4.214375 2.569421 2.184259 2.287888 15 C 2.920167 2.147939 3.378708 2.520856 2.980402 16 H 3.214021 2.474782 4.274575 3.488688 3.821755 17 C 3.497289 3.378714 2.147943 2.920106 3.474712 18 H 4.116304 4.274569 2.474806 4.006287 4.506013 19 O 2.076475 3.167177 4.605610 3.082814 4.074663 20 O 3.225097 4.605812 3.166877 3.615914 4.674191 21 C 3.197919 4.266267 4.266002 3.434951 4.437696 22 H 3.935014 4.351046 4.350820 3.089426 3.943040 23 H 3.832318 5.174441 5.174155 4.502940 5.478025 11 12 13 14 15 11 H 0.000000 12 C 2.209960 0.000000 13 H 2.364623 1.095675 0.000000 14 H 2.910860 1.098691 1.750034 0.000000 15 C 3.393004 2.920036 3.848412 3.474395 0.000000 16 H 4.294276 4.006212 4.932544 4.505656 1.088357 17 C 3.848346 2.520817 3.393040 2.980170 1.394482 18 H 4.932465 3.488657 4.294304 3.821534 2.158063 19 O 2.520883 3.615958 3.431829 4.674267 3.984009 20 O 3.431573 3.082868 2.521189 4.074788 4.366795 21 C 2.838790 3.435003 2.839052 4.437850 4.704126 22 H 2.350944 3.089478 2.351129 3.943251 4.896712 23 H 3.813984 4.502995 3.814239 5.478200 5.717527 16 17 18 19 20 16 H 0.000000 17 C 2.158060 0.000000 18 H 2.490323 1.088356 0.000000 19 O 4.665012 4.366766 5.241216 0.000000 20 O 5.241284 3.983900 4.664850 2.292521 0.000000 21 C 5.554033 4.704058 5.553919 1.423240 1.423231 22 H 5.839794 4.896661 5.839709 2.074148 2.074147 23 H 6.507490 5.717451 6.507358 2.070235 2.070232 21 22 23 21 C 0.000000 22 H 1.098761 0.000000 23 H 1.097728 1.799749 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): 1.9196734 1.0214342 0.9563176 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 651.7931050366 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. SCF Done: E(RB3LYP) = -500.490273946 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= 1.46D-01 2.15D-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= 3.08D-02 4.37D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-04 2.09D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-06 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-09 4.68D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-12 1.28D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.008060829 0.003787435 0.005093967 2 6 0.008063168 -0.003788186 0.005095811 3 6 -0.009607048 0.002225753 -0.003709686 4 6 -0.009607417 -0.002225889 -0.003709155 5 1 -0.000541077 0.000612287 -0.000099217 6 1 -0.000541230 -0.000612019 -0.000099966 7 1 -0.000308308 -0.000157818 -0.000080356 8 1 -0.000307794 0.000158081 -0.000080191 9 6 0.000085549 -0.000045165 0.000488528 10 1 0.000234169 0.000044001 -0.000251935 11 1 0.000098263 -0.000033609 0.000303454 12 6 0.000082057 0.000044990 0.000486626 13 1 0.000097457 0.000033816 0.000302713 14 1 0.000233424 -0.000044602 -0.000251588 15 6 -0.000173974 -0.001757751 -0.001016517 16 1 0.000394182 -0.000001155 0.000425885 17 6 -0.000171926 0.001758181 -0.001016288 18 1 0.000394481 0.000001277 0.000426179 19 8 0.001108633 -0.000568001 -0.000917826 20 8 0.001107543 0.000568198 -0.000918082 21 6 0.001132285 0.000000077 -0.000397882 22 1 0.000060017 0.000000053 -0.000017145 23 1 0.000106717 0.000000045 -0.000057329 ------------------------------------------------------------------- Cartesian Forces: Max 0.009607417 RMS 0.002554907 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 = 0.000001825 at pt 35 Maximum DWI gradient std dev = 0.025131138 at pt 15 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 = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 0.52706 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691707 0.712563 -0.921830 2 6 0 -0.691685 -0.712719 -0.921667 3 6 0 1.163541 -1.351688 0.076080 4 6 0 1.163761 1.351707 0.075866 5 1 0 -0.517967 -1.319481 -1.799814 6 1 0 -0.517919 1.319178 -1.800060 7 1 0 1.088976 2.436138 0.000246 8 1 0 1.088639 -2.436128 0.000697 9 6 0 0.814687 0.778901 1.438148 10 1 0 1.546608 1.145359 2.170829 11 1 0 -0.153624 1.181747 1.755411 12 6 0 0.814732 -0.778585 1.438318 13 1 0 -0.153483 -1.181404 1.755905 14 1 0 1.546859 -1.144841 2.170891 15 6 0 2.130518 0.693807 -0.712782 16 1 0 2.698741 1.245590 -1.459186 17 6 0 2.130415 -0.694077 -0.712680 18 1 0 2.698541 -1.246058 -1.459011 19 8 0 -1.788943 1.145517 -0.171078 20 8 0 -1.788952 -1.145515 -0.170843 21 6 0 -2.375511 0.000060 0.435334 22 1 0 -2.172814 0.000175 1.515319 23 1 0 -3.458360 0.000049 0.256023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425282 0.000000 3 C 2.949391 2.201282 0.000000 4 C 2.201514 2.949509 2.703395 0.000000 5 H 2.220416 1.081425 2.519422 3.671734 0.000000 6 H 1.081421 2.220445 3.671613 2.519564 2.638660 7 H 2.644195 3.733092 3.789319 1.089634 4.463984 8 H 3.732954 2.643945 1.089634 3.789326 2.658933 9 C 2.800558 3.172195 2.552712 1.518477 4.082105 10 H 3.842123 4.245697 3.281761 2.139631 5.109199 11 H 2.770792 3.323441 3.312608 2.141322 4.362169 12 C 3.172252 2.800564 1.518488 2.552693 3.543185 13 H 3.323713 2.771051 2.141346 3.312751 3.577017 14 H 4.245710 3.842099 2.139614 3.281561 4.478896 15 C 2.830019 3.160186 2.396121 1.410467 3.499920 16 H 3.473903 3.952073 3.385223 2.173432 4.128296 17 C 3.160182 2.829888 1.410475 2.396134 2.930344 18 H 3.952030 3.473732 2.173451 3.385230 3.235346 19 O 1.398214 2.284820 3.874827 2.970177 3.216267 20 O 2.284815 1.398229 2.969965 3.874983 2.073454 21 C 2.277005 2.277011 3.805414 3.805602 3.191793 22 H 2.939536 2.939535 3.876881 3.877034 3.933207 23 H 3.090208 3.090225 4.818874 4.819070 3.822766 6 7 8 9 10 6 H 0.000000 7 H 2.659100 0.000000 8 H 4.463864 4.872266 0.000000 9 C 3.543125 2.211160 3.532383 0.000000 10 H 4.478889 2.566509 4.212631 1.098553 0.000000 11 H 3.576727 2.489609 4.208475 1.095704 1.750624 12 C 4.082115 3.532379 2.211160 1.557486 2.184897 13 H 4.362410 4.208641 2.489569 2.209326 2.911408 14 H 5.109125 4.212454 2.566541 2.184896 2.290199 15 C 2.930441 2.151496 3.375064 2.522925 2.976585 16 H 3.235508 2.477637 4.275364 3.487406 3.809785 17 C 3.499895 3.375071 2.151499 2.920080 3.469723 18 H 4.128240 4.275359 2.477660 4.005358 4.496839 19 O 2.073461 3.158713 4.597626 3.082679 4.075589 20 O 3.216300 4.597823 3.158423 3.615407 4.675199 21 C 3.191819 4.257516 4.257259 3.433598 4.439219 22 H 3.933216 4.343804 4.343585 3.088290 3.946547 23 H 3.822796 5.165096 5.164819 4.501441 5.479774 11 12 13 14 15 11 H 0.000000 12 C 2.209336 0.000000 13 H 2.363152 1.095704 0.000000 14 H 2.911576 1.098552 1.750633 0.000000 15 C 3.398141 2.920010 3.850648 3.469416 0.000000 16 H 4.298103 4.005284 4.935818 4.496493 1.088330 17 C 3.850587 2.522887 3.398175 2.976358 1.387884 18 H 4.935746 3.487375 4.298128 3.809567 2.154666 19 O 2.527240 3.615446 3.435485 4.675268 3.982418 20 O 3.435244 3.082727 2.527529 4.075703 4.363375 21 C 2.841790 3.433644 2.842036 4.439362 4.701462 22 H 2.351783 3.088337 2.351958 3.946746 4.895326 23 H 3.816524 4.501490 3.816764 5.479937 5.714494 16 17 18 19 20 16 H 0.000000 17 C 2.154663 0.000000 18 H 2.491648 1.088329 0.000000 19 O 4.669961 4.363347 5.245561 0.000000 20 O 5.245626 3.982313 4.669804 2.291032 0.000000 21 C 5.557749 4.701396 5.557639 1.422628 1.422619 22 H 5.842156 4.895278 5.842074 2.074392 2.074392 23 H 6.511774 5.714421 6.511648 2.069171 2.069168 21 22 23 21 C 0.000000 22 H 1.098842 0.000000 23 H 1.097596 1.799572 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): 1.9241532 1.0256960 0.9599998 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 652.3879850044 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) = -500.492382788 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= 1.41D-01 1.77D-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= 2.87D-02 4.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-06 1.16D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 4.65D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-12 1.42D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-15 3.16D-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 0.012388736 0.005661434 0.007953249 2 6 0.012390684 -0.005661138 0.007956248 3 6 -0.014905834 0.003451425 -0.005771319 4 6 -0.014905748 -0.003450873 -0.005770385 5 1 -0.000731022 0.000803085 -0.000250720 6 1 -0.000731362 -0.000803315 -0.000250918 7 1 -0.000469690 -0.000228302 -0.000111183 8 1 -0.000469151 0.000228330 -0.000111019 9 6 0.000153031 -0.000082096 0.000724799 10 1 0.000367153 0.000080791 -0.000388009 11 1 0.000143325 -0.000056556 0.000470863 12 6 0.000149393 0.000081650 0.000722617 13 1 0.000142791 0.000056841 0.000470077 14 1 0.000366266 -0.000081375 -0.000387984 15 6 -0.000356636 -0.002612083 -0.001570565 16 1 0.000646159 0.000023240 0.000670596 17 6 -0.000355006 0.002612355 -0.001570192 18 1 0.000646487 -0.000023180 0.000670866 19 8 0.001752624 -0.000799491 -0.001341848 20 8 0.001751593 0.000799220 -0.001341674 21 6 0.001778350 -0.000000032 -0.000643532 22 1 0.000081100 0.000000048 -0.000027182 23 1 0.000166759 0.000000019 -0.000102785 ------------------------------------------------------------------- Cartesian Forces: Max 0.014905834 RMS 0.003943261 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 = 0.000000584 at pt 72 Maximum DWI gradient std dev = 0.012470257 at pt 23 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 0.79057 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676950 0.719074 -0.912053 2 6 0 -0.676925 -0.719229 -0.911886 3 6 0 1.145670 -1.347534 0.069156 4 6 0 1.145890 1.347554 0.068942 5 1 0 -0.527379 -1.310629 -1.806417 6 1 0 -0.527335 1.310324 -1.806666 7 1 0 1.082249 2.433320 -0.001264 8 1 0 1.081918 -2.433310 -0.000811 9 6 0 0.814875 0.778787 1.438979 10 1 0 1.552030 1.146630 2.165453 11 1 0 -0.151767 1.180955 1.762184 12 6 0 0.814916 -0.778471 1.439146 13 1 0 -0.151632 -1.180608 1.762668 14 1 0 1.552270 -1.146119 2.165515 15 6 0 2.130008 0.690649 -0.714622 16 1 0 2.708523 1.246435 -1.450021 17 6 0 2.129907 -0.690919 -0.714520 18 1 0 2.708327 -1.246903 -1.449843 19 8 0 -1.787340 1.144835 -0.172259 20 8 0 -1.787350 -1.144833 -0.172023 21 6 0 -2.373359 0.000060 0.434551 22 1 0 -2.171724 0.000176 1.514845 23 1 0 -3.455950 0.000049 0.254461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438302 0.000000 3 C 2.924992 2.163115 0.000000 4 C 2.163350 2.925110 2.695088 0.000000 5 H 2.223050 1.082730 2.513608 3.658242 0.000000 6 H 1.082726 2.223082 3.658123 2.513757 2.620953 7 H 2.619724 3.723236 3.782041 1.089893 4.457200 8 H 3.723104 2.619478 1.089894 3.782048 2.666545 9 C 2.785042 3.161659 2.550898 1.519890 4.086551 10 H 3.823898 4.233166 3.283359 2.144919 5.112516 11 H 2.764180 3.322219 3.308011 2.139797 4.368522 12 C 3.161715 2.785041 1.519903 2.550879 3.552271 13 H 3.322481 2.764425 2.139823 3.308152 3.591164 14 H 4.233177 3.823865 2.144904 3.283164 4.486451 15 C 2.814037 3.147308 2.395291 1.419149 3.501262 16 H 3.468277 3.951542 3.388080 2.181581 4.139644 17 C 3.147307 2.813905 1.419160 2.395302 2.938953 18 H 3.951504 3.468108 2.181601 3.388086 3.255917 19 O 1.400547 2.292336 3.856518 2.950103 3.207379 20 O 2.292330 1.400564 2.949891 3.856676 2.070328 21 C 2.282132 2.282139 3.785907 3.786096 3.185512 22 H 2.939557 2.939557 3.861534 3.861687 3.931013 23 H 3.098482 3.098501 4.798461 4.798658 3.813349 6 7 8 9 10 6 H 0.000000 7 H 2.666713 0.000000 8 H 4.457085 4.866630 0.000000 9 C 3.552221 2.209811 3.530138 0.000000 10 H 4.486456 2.563382 4.210662 1.098395 0.000000 11 H 3.590888 2.490173 4.206309 1.095717 1.751207 12 C 4.086563 3.530134 2.209810 1.557258 2.185606 13 H 4.368757 4.206470 2.490134 2.208651 2.912170 14 H 5.112445 4.210491 2.563408 2.185605 2.292749 15 C 2.939053 2.154897 3.371519 2.524943 2.972677 16 H 3.256079 2.480395 4.276281 3.485817 3.797248 17 C 3.501241 3.371526 2.154899 2.920086 3.464791 18 H 4.139594 4.276277 2.480415 4.004232 4.487359 19 O 2.070335 3.150234 4.589679 3.082466 4.076308 20 O 3.207411 4.589872 3.149950 3.614860 4.676115 21 C 3.185538 4.248754 4.248502 3.432219 4.440645 22 H 3.931023 4.336717 4.336503 3.087356 3.950189 23 H 3.813378 5.155720 5.155449 4.499941 5.481460 11 12 13 14 15 11 H 0.000000 12 C 2.208659 0.000000 13 H 2.361562 1.095717 0.000000 14 H 2.912334 1.098393 1.751216 0.000000 15 C 3.403154 2.920017 3.852850 3.464489 0.000000 16 H 4.301605 4.004158 4.938866 4.487019 1.088297 17 C 3.852792 2.524905 3.403186 2.972452 1.381568 18 H 4.938800 3.485784 4.301626 3.797030 2.151537 19 O 2.533470 3.614895 3.439064 4.676179 3.980711 20 O 3.438833 3.082511 2.533749 4.076413 4.359942 21 C 2.844749 3.432262 2.844985 4.440780 4.698705 22 H 2.352795 3.087400 2.352964 3.950379 4.894096 23 H 3.819083 4.499986 3.819314 5.481615 5.711303 16 17 18 19 20 16 H 0.000000 17 C 2.151534 0.000000 18 H 2.493338 1.088296 0.000000 19 O 4.675017 4.359915 5.250110 0.000000 20 O 5.250172 3.980608 4.674864 2.289667 0.000000 21 C 5.561527 4.698640 5.561420 1.422021 1.422012 22 H 5.844690 4.894049 5.844611 2.074684 2.074684 23 H 6.516093 5.711231 6.515969 2.068063 2.068060 21 22 23 21 C 0.000000 22 H 1.098951 0.000000 23 H 1.097468 1.799390 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): 1.9285560 1.0299901 0.9636613 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 652.9850784842 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) = -500.495385724 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= 1.34D-01 1.95D-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= 2.63D-02 4.25D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-06 1.12D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-09 4.66D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.016602353 0.007492432 0.010694176 2 6 0.016604261 -0.007491671 0.010697661 3 6 -0.020164524 0.004630553 -0.007793677 4 6 -0.020164002 -0.004629801 -0.007792426 5 1 -0.000836935 0.000983889 -0.000335955 6 1 -0.000837380 -0.000984192 -0.000336226 7 1 -0.000635640 -0.000300260 -0.000143505 8 1 -0.000635041 0.000300294 -0.000143326 9 6 0.000219369 -0.000120148 0.000908535 10 1 0.000497563 0.000123118 -0.000536094 11 1 0.000190743 -0.000080981 0.000633594 12 6 0.000215616 0.000119638 0.000905973 13 1 0.000190257 0.000081274 0.000632783 14 1 0.000496653 -0.000123762 -0.000536182 15 6 -0.000625527 -0.003326280 -0.002124965 16 1 0.000899949 0.000058382 0.000938920 17 6 -0.000624128 0.003326460 -0.002124751 18 1 0.000900261 -0.000058340 0.000939206 19 8 0.002459105 -0.000968817 -0.001694533 20 8 0.002458167 0.000968269 -0.001694081 21 6 0.002462625 -0.000000114 -0.000902680 22 1 0.000095413 0.000000052 -0.000035570 23 1 0.000230842 0.000000006 -0.000156878 ------------------------------------------------------------------- Cartesian Forces: Max 0.020164524 RMS 0.005302854 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 = 0.000001525 at pt 26 Maximum DWI gradient std dev = 0.007932115 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 1.05408 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662207 0.725573 -0.902372 2 6 0 -0.662181 -0.725728 -0.902203 3 6 0 1.127665 -1.343399 0.062202 4 6 0 1.127885 1.343419 0.061990 5 1 0 -0.535334 -1.301821 -1.811693 6 1 0 -0.535294 1.301512 -1.811946 7 1 0 1.075408 2.430422 -0.002783 8 1 0 1.075084 -2.430413 -0.002328 9 6 0 0.815067 0.778667 1.439742 10 1 0 1.557462 1.148039 2.159804 11 1 0 -0.149851 1.180108 1.768947 12 6 0 0.815105 -0.778352 1.439907 13 1 0 -0.149721 -1.179758 1.769424 14 1 0 1.557693 -1.147534 2.159865 15 6 0 2.129355 0.687691 -0.716482 16 1 0 2.718488 1.247482 -1.440270 17 6 0 2.129255 -0.687961 -0.716381 18 1 0 2.718295 -1.247949 -1.440089 19 8 0 -1.785650 1.144222 -0.173362 20 8 0 -1.785661 -1.144220 -0.173127 21 6 0 -2.371130 0.000060 0.433733 22 1 0 -2.170767 0.000176 1.514406 23 1 0 -3.453444 0.000049 0.252705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451301 0.000000 3 C 2.900809 2.124887 0.000000 4 C 2.125125 2.900926 2.686818 0.000000 5 H 2.225598 1.084041 2.505749 3.643388 0.000000 6 H 1.084037 2.225631 3.643270 2.505905 2.603333 7 H 2.595203 3.713415 3.774742 1.090195 4.449301 8 H 3.713288 2.594959 1.090196 3.774749 2.672259 9 C 2.769595 3.151218 2.549215 1.521513 4.089479 10 H 3.805566 4.220628 3.285106 2.150241 5.114137 11 H 2.757726 3.321104 3.303500 2.138454 4.373734 12 C 3.151272 2.769589 1.521526 2.549196 3.559580 13 H 3.321358 2.757961 2.138480 3.303639 3.603885 14 H 4.220637 3.805525 2.150227 3.284914 4.491974 15 C 2.798001 3.134473 2.394799 1.427915 3.501173 16 H 3.462777 3.951202 3.391284 2.189979 4.150211 17 C 3.134475 2.797869 1.427927 2.394808 2.945601 18 H 3.951168 3.462608 2.189999 3.391288 3.275224 19 O 1.403156 2.300022 3.838118 2.929805 3.198522 20 O 2.300016 1.403173 2.929593 3.838278 2.067137 21 C 2.287348 2.287356 3.766229 3.766419 3.179147 22 H 2.939858 2.939858 3.846264 3.846417 3.928457 23 H 3.106701 3.106721 4.777835 4.778033 3.804205 6 7 8 9 10 6 H 0.000000 7 H 2.672428 0.000000 8 H 4.449190 4.860834 0.000000 9 C 3.559539 2.208381 3.527799 0.000000 10 H 4.491991 2.560013 4.208660 1.098214 0.000000 11 H 3.603623 2.490697 4.204014 1.095718 1.751775 12 C 4.089494 3.527796 2.208378 1.557019 2.186396 13 H 4.373966 4.204172 2.490660 2.207926 2.912990 14 H 5.114069 4.208493 2.560032 2.186395 2.295573 15 C 2.945704 2.158074 3.368097 2.526843 2.968503 16 H 3.275387 2.483028 4.277308 3.483859 3.783968 17 C 3.501155 3.368104 2.158075 2.920095 3.459810 18 H 4.150166 4.277306 2.483047 4.002859 4.477447 19 O 2.067144 3.141507 4.581600 3.082120 4.076773 20 O 3.198554 4.581790 3.141229 3.614226 4.676910 21 C 3.179173 4.239791 4.239544 3.430763 4.441960 22 H 3.928468 4.329620 4.329410 3.086556 3.953963 23 H 3.804233 5.146114 5.145848 4.498388 5.483073 11 12 13 14 15 11 H 0.000000 12 C 2.207934 0.000000 13 H 2.359866 1.095718 0.000000 14 H 2.913150 1.098213 1.751784 0.000000 15 C 3.408022 2.920026 3.855034 3.459512 0.000000 16 H 4.304763 4.002786 4.941685 4.477110 1.088261 17 C 3.854979 2.526804 3.408053 2.968279 1.375652 18 H 4.941623 3.483825 4.304781 3.783748 2.148758 19 O 2.539624 3.614257 3.442610 4.676969 3.978777 20 O 3.442386 3.082161 2.539894 4.076871 4.356430 21 C 2.847699 3.430802 2.847928 4.442089 4.695764 22 H 2.353961 3.086598 2.354126 3.954146 4.892913 23 H 3.821682 4.498430 3.821906 5.483220 5.707874 16 17 18 19 20 16 H 0.000000 17 C 2.148755 0.000000 18 H 2.495431 1.088260 0.000000 19 O 4.680062 4.356403 5.254770 0.000000 20 O 5.254831 3.978676 4.679912 2.288442 0.000000 21 C 5.565264 4.695700 5.565158 1.421428 1.421418 22 H 5.847281 4.892866 5.847204 2.075022 2.075022 23 H 6.520353 5.707803 6.520232 2.066930 2.066927 21 22 23 21 C 0.000000 22 H 1.099090 0.000000 23 H 1.097350 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): 1.9329367 1.0343599 0.9673334 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 653.5962121638 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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.499238149 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= 1.27D-01 1.81D-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= 2.36D-02 4.05D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.39D-04 2.27D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-06 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-09 4.71D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-15 3.10D-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 0.020495882 0.009077447 0.013198757 2 6 0.020497647 -0.009076206 0.013202626 3 6 -0.025094164 0.005720777 -0.009704190 4 6 -0.025093504 -0.005719950 -0.009702774 5 1 -0.000839515 0.001139946 -0.000343188 6 1 -0.000840054 -0.001140317 -0.000343508 7 1 -0.000811392 -0.000373233 -0.000183891 8 1 -0.000810740 0.000373276 -0.000183702 9 6 0.000257546 -0.000160108 0.001014710 10 1 0.000622857 0.000170159 -0.000697205 11 1 0.000238881 -0.000105202 0.000789611 12 6 0.000253647 0.000159536 0.001011788 13 1 0.000238427 0.000105504 0.000788769 14 1 0.000621914 -0.000170866 -0.000697378 15 6 -0.001025938 -0.003818991 -0.002619021 16 1 0.001135473 0.000102948 0.001219116 17 6 -0.001024830 0.003819105 -0.002618983 18 1 0.001135752 -0.000102916 0.001219411 19 8 0.003234929 -0.001061049 -0.001962136 20 8 0.003234092 0.001060265 -0.001961461 21 6 0.003170426 -0.000000174 -0.001169142 22 1 0.000105673 0.000000054 -0.000042703 23 1 0.000296993 -0.000000007 -0.000215508 ------------------------------------------------------------------- Cartesian Forces: Max 0.025094164 RMS 0.006561882 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 = 0.000002344 at pt 27 Maximum DWI gradient std dev = 0.005663595 at pt 24 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 1.31760 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647472 0.731955 -0.892762 2 6 0 -0.647445 -0.732109 -0.892590 3 6 0 1.109545 -1.339268 0.055195 4 6 0 1.109766 1.339289 0.054983 5 1 0 -0.541630 -1.293162 -1.815605 6 1 0 -0.541595 1.292850 -1.815861 7 1 0 1.068280 2.427414 -0.004413 8 1 0 1.067960 -2.427404 -0.003957 9 6 0 0.815239 0.778541 1.440419 10 1 0 1.562950 1.149595 2.153776 11 1 0 -0.147866 1.179218 1.775773 12 6 0 0.815275 -0.778226 1.440582 13 1 0 -0.147740 -1.178865 1.776242 14 1 0 1.563173 -1.149096 2.153834 15 6 0 2.128497 0.684977 -0.718333 16 1 0 2.728544 1.248741 -1.429913 17 6 0 2.128398 -0.685246 -0.718231 18 1 0 2.728353 -1.249209 -1.429730 19 8 0 -1.783838 1.143684 -0.174393 20 8 0 -1.783849 -1.143683 -0.174157 21 6 0 -2.368798 0.000060 0.432875 22 1 0 -2.169899 0.000177 1.513990 23 1 0 -3.450825 0.000049 0.250772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464065 0.000000 3 C 2.876752 2.086613 0.000000 4 C 2.086854 2.876869 2.678558 0.000000 5 H 2.227991 1.085326 2.495675 3.627121 0.000000 6 H 1.085322 2.228024 3.627004 2.495838 2.586012 7 H 2.570515 3.703398 3.767380 1.090534 4.440147 8 H 3.703274 2.570275 1.090536 3.767387 2.675697 9 C 2.754166 3.140771 2.547662 1.523357 4.090812 10 H 3.787054 4.207969 3.286953 2.155526 5.113932 11 H 2.751495 3.320077 3.299127 2.137376 4.377865 12 C 3.140824 2.754155 1.523372 2.547642 3.564983 13 H 3.320324 2.751720 2.137405 3.299266 3.615187 14 H 4.207976 3.787006 2.155512 3.286764 4.495264 15 C 2.781841 3.121595 2.394615 1.436648 3.499517 16 H 3.457323 3.950922 3.394775 2.198536 4.159816 17 C 3.121599 2.781708 1.436661 2.394622 2.950057 18 H 3.950892 3.457156 2.198557 3.394778 3.292965 19 O 1.406024 2.307769 3.819611 2.909264 3.189809 20 O 2.307762 1.406042 2.909052 3.819772 2.063930 21 C 2.292585 2.292594 3.746373 3.746564 3.172795 22 H 2.940363 2.940363 3.831050 3.831204 3.925581 23 H 3.114826 3.114847 4.756994 4.757192 3.795487 6 7 8 9 10 6 H 0.000000 7 H 2.675869 0.000000 8 H 4.440040 4.854818 0.000000 9 C 3.564951 2.206887 3.525362 0.000000 10 H 4.495292 2.556424 4.206631 1.098011 0.000000 11 H 3.614937 2.491198 4.201594 1.095708 1.752329 12 C 4.090828 3.525359 2.206883 1.556768 2.187272 13 H 4.378094 4.201748 2.491161 2.207158 2.913883 14 H 5.113867 4.206468 2.556437 2.187271 2.298691 15 C 2.950165 2.160979 3.364817 2.528559 2.963903 16 H 3.293131 2.485517 4.278427 3.481469 3.769783 17 C 3.499503 3.364824 2.160979 2.920074 3.454678 18 H 4.159774 4.278426 2.485534 4.001191 4.466983 19 O 2.063938 3.132321 4.573235 3.081583 4.076934 20 O 3.189840 4.573421 3.132048 3.613456 4.677548 21 C 3.172821 4.230458 4.230214 3.429180 4.443149 22 H 3.925594 4.322364 4.322157 3.085825 3.957859 23 H 3.795514 5.136100 5.135838 4.496733 5.484598 11 12 13 14 15 11 H 0.000000 12 C 2.207166 0.000000 13 H 2.358083 1.095708 0.000000 14 H 2.914040 1.098010 1.752337 0.000000 15 C 3.412721 2.920006 3.857210 3.454383 0.000000 16 H 4.307550 4.001117 4.944261 4.466649 1.088224 17 C 3.857157 2.528520 3.412750 2.963679 1.370224 18 H 4.944202 3.481434 4.307565 3.769562 2.146390 19 O 2.545744 3.613485 3.446162 4.677603 3.976513 20 O 3.445944 3.081620 2.546006 4.077025 4.352767 21 C 2.850671 3.429216 2.850895 4.443272 4.692554 22 H 2.355267 3.085865 2.355429 3.958037 4.891669 23 H 3.824343 4.496773 3.824561 5.484739 5.704132 16 17 18 19 20 16 H 0.000000 17 C 2.146386 0.000000 18 H 2.497950 1.088223 0.000000 19 O 4.684972 4.352739 5.259437 0.000000 20 O 5.259497 3.976413 4.684823 2.287367 0.000000 21 C 5.568849 4.692490 5.568745 1.420855 1.420845 22 H 5.849805 4.891623 5.849728 2.075400 2.075401 23 H 6.524456 5.704062 6.524337 2.065795 2.065792 21 22 23 21 C 0.000000 22 H 1.099260 0.000000 23 H 1.097243 1.799025 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): 1.9373477 1.0388462 0.9710466 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 654.2326680846 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) = -500.503856808 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= 1.19D-01 1.66D-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 3.78D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.51D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-06 1.22D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-09 4.88D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-12 1.34D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.023916898 0.010277853 0.015385175 2 6 0.023918312 -0.010276104 0.015389215 3 6 -0.029474014 0.006688279 -0.011436094 4 6 -0.029473583 -0.006687516 -0.011434719 5 1 -0.000736345 0.001259515 -0.000277664 6 1 -0.000736955 -0.001259938 -0.000278013 7 1 -0.000998827 -0.000445407 -0.000235889 8 1 -0.000998131 0.000445459 -0.000235696 9 6 0.000249765 -0.000200840 0.001027856 10 1 0.000740099 0.000219765 -0.000869539 11 1 0.000286518 -0.000127437 0.000936412 12 6 0.000245708 0.000200199 0.001024618 13 1 0.000286088 0.000127748 0.000935535 14 1 0.000739112 -0.000220532 -0.000869773 15 6 -0.001581680 -0.004061049 -0.003011041 16 1 0.001336421 0.000154501 0.001499696 17 6 -0.001580918 0.004061135 -0.003011165 18 1 0.001336654 -0.000154471 0.001499992 19 8 0.004081014 -0.001072118 -0.002139464 20 8 0.004080285 0.001071137 -0.002138603 21 6 0.003885855 -0.000000213 -0.001436447 22 1 0.000114436 0.000000052 -0.000049333 23 1 0.000363288 -0.000000019 -0.000275058 ------------------------------------------------------------------- Cartesian Forces: Max 0.029474014 RMS 0.007668422 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 = 0.000002863 at pt 28 Maximum DWI gradient std dev = 0.004323221 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 1.58111 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632746 0.738129 -0.883204 2 6 0 -0.632718 -0.738281 -0.883030 3 6 0 1.091335 -1.335134 0.048122 4 6 0 1.091555 1.335155 0.047911 5 1 0 -0.546131 -1.284743 -1.818167 6 1 0 -0.546101 1.284428 -1.818426 7 1 0 1.060714 2.424277 -0.006243 8 1 0 1.060400 -2.424267 -0.005785 9 6 0 0.815371 0.778408 1.440991 10 1 0 1.568527 1.151300 2.147281 11 1 0 -0.145800 1.178296 1.782716 12 6 0 0.815404 -0.778093 1.441152 13 1 0 -0.145676 -1.177942 1.783180 14 1 0 1.568744 -1.150807 2.147337 15 6 0 2.127378 0.682533 -0.720145 16 1 0 2.738592 1.250220 -1.418933 17 6 0 2.127279 -0.682802 -0.720044 18 1 0 2.738403 -1.250687 -1.418748 19 8 0 -1.781870 1.143225 -0.175351 20 8 0 -1.781881 -1.143224 -0.175115 21 6 0 -2.366345 0.000060 0.431970 22 1 0 -2.169079 0.000177 1.513586 23 1 0 -3.448075 0.000049 0.248673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476410 0.000000 3 C 2.852760 2.048324 0.000000 4 C 2.048568 2.852877 2.670289 0.000000 5 H 2.230172 1.086554 2.483318 3.609450 0.000000 6 H 1.086550 2.230207 3.609335 2.483486 2.569172 7 H 2.545577 3.692999 3.759928 1.090903 4.429656 8 H 3.692879 2.545340 1.090905 3.759935 2.676599 9 C 2.738713 3.130237 2.546233 1.525424 4.090525 10 H 3.768309 4.195090 3.288850 2.160708 5.111835 11 H 2.745541 3.319120 3.294943 2.136634 4.381003 12 C 3.130287 2.738698 1.525440 2.546213 3.568422 13 H 3.319362 2.745758 2.136664 3.295081 3.625116 14 H 4.195094 3.768254 2.160695 3.288663 4.496205 15 C 2.765495 3.108597 2.394702 1.445253 3.496209 16 H 3.451835 3.950577 3.398494 2.207165 4.168313 17 C 3.108601 2.765361 1.445267 2.394708 2.952174 18 H 3.950549 3.451667 2.207186 3.398496 3.308906 19 O 1.409130 2.315476 3.800988 2.888470 3.181340 20 O 2.315468 1.409149 2.888258 3.801151 2.060758 21 C 2.297780 2.297789 3.726342 3.726534 3.166545 22 H 2.941002 2.941002 3.815880 3.816033 3.922443 23 H 3.122817 3.122839 4.735945 4.736144 3.787321 6 7 8 9 10 6 H 0.000000 7 H 2.676773 0.000000 8 H 4.429552 4.848544 0.000000 9 C 3.568398 2.205349 3.522830 0.000000 10 H 4.496243 2.552647 4.204589 1.097788 0.000000 11 H 3.624876 2.491690 4.199061 1.095690 1.752870 12 C 4.090543 3.522826 2.205343 1.556502 2.188235 13 H 4.381229 4.199213 2.491654 2.206356 2.914864 14 H 5.111772 4.204429 2.552656 2.188233 2.302107 15 C 2.952285 2.163585 3.361690 2.530033 2.958748 16 H 3.309074 2.487846 4.279623 3.478585 3.754559 17 C 3.496197 3.361697 2.163585 2.919985 3.449302 18 H 4.168275 4.279623 2.487860 3.999174 4.455863 19 O 2.060767 3.122495 4.564455 3.080798 4.076745 20 O 3.181371 4.564639 3.122228 3.612505 4.677991 21 C 3.166571 4.220615 4.220375 3.427428 4.444194 22 H 3.922456 4.314823 4.314620 3.085102 3.961862 23 H 3.787345 5.125528 5.125271 4.494935 5.486017 11 12 13 14 15 11 H 0.000000 12 C 2.206363 0.000000 13 H 2.356238 1.095690 0.000000 14 H 2.915018 1.097786 1.752879 0.000000 15 C 3.417227 2.919917 3.859375 3.449009 0.000000 16 H 4.309925 3.999100 4.946564 4.455531 1.088189 17 C 3.859324 2.529994 3.417253 2.958524 1.365334 18 H 4.946510 3.478549 4.309936 3.754336 2.144466 19 O 2.551859 3.612531 3.449752 4.678042 3.973822 20 O 3.449539 3.080833 2.552115 4.076829 4.348880 21 C 2.853695 3.427462 2.853914 4.444311 4.688996 22 H 2.356703 3.085140 2.356863 3.962035 4.890267 23 H 3.827084 4.494971 3.827298 5.486152 5.700006 16 17 18 19 20 16 H 0.000000 17 C 2.144463 0.000000 18 H 2.500907 1.088188 0.000000 19 O 4.689619 4.348852 5.264003 0.000000 20 O 5.264061 3.973723 4.689471 2.286450 0.000000 21 C 5.572174 4.688932 5.572071 1.420308 1.420298 22 H 5.852137 4.890220 5.852061 2.075813 2.075813 23 H 6.528299 5.699936 6.528181 2.064676 2.064673 21 22 23 21 C 0.000000 22 H 1.099458 0.000000 23 H 1.097150 1.798843 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): 1.9418340 1.0434851 0.9748293 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 654.9044919173 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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.509133569 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= 1.14D-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= 1.83D-02 3.52D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.63D-04 2.45D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-06 1.22D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-09 5.22D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-12 1.45D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.026770718 0.011030586 0.017203840 2 6 0.026771519 -0.011028298 0.017207788 3 6 -0.033161856 0.007507479 -0.012931494 4 6 -0.033162078 -0.007506937 -0.012930397 5 1 -0.000540065 0.001337401 -0.000155130 6 1 -0.000540708 -0.001337855 -0.000155477 7 1 -0.001196205 -0.000513928 -0.000299948 8 1 -0.001195472 0.000513981 -0.000299754 9 6 0.000188296 -0.000240369 0.000943105 10 1 0.000846361 0.000268949 -0.001049039 11 1 0.000332594 -0.000145957 0.001071250 12 6 0.000184087 0.000239650 0.000939613 13 1 0.000332184 0.000146276 0.001070334 14 1 0.000845320 -0.000269769 -0.001049307 15 6 -0.002293406 -0.004069379 -0.003281131 16 1 0.001491466 0.000209859 0.001770608 17 6 -0.002293014 0.004069478 -0.003281395 18 1 0.001491642 -0.000209824 0.001770898 19 8 0.004991925 -0.001007987 -0.002228791 20 8 0.004991299 0.001006855 -0.002227780 21 6 0.004593547 -0.000000230 -0.001699035 22 1 0.000123723 0.000000048 -0.000056061 23 1 0.000428123 -0.000000029 -0.000332695 ------------------------------------------------------------------- Cartesian Forces: Max 0.033162078 RMS 0.008591766 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 = 0.000003121 at pt 28 Maximum DWI gradient std dev = 0.003438344 at pt 24 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 1.84463 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618033 0.744020 -0.873688 2 6 0 -0.618005 -0.744171 -0.873512 3 6 0 1.073062 -1.330993 0.040986 4 6 0 1.073283 1.331015 0.040775 5 1 0 -0.548772 -1.276631 -1.819439 6 1 0 -0.548745 1.276313 -1.819701 7 1 0 1.052595 2.421004 -0.008338 8 1 0 1.052285 -2.420994 -0.007879 9 6 0 0.815444 0.778267 1.441441 10 1 0 1.574216 1.153148 2.140251 11 1 0 -0.143641 1.177358 1.789817 12 6 0 0.815474 -0.777953 1.441600 13 1 0 -0.143520 -1.177002 1.790274 14 1 0 1.574426 -1.152660 2.140306 15 6 0 2.125949 0.680366 -0.721900 16 1 0 2.748535 1.251917 -1.407320 17 6 0 2.125850 -0.680635 -0.721799 18 1 0 2.748346 -1.252384 -1.407133 19 8 0 -1.779714 1.142847 -0.176240 20 8 0 -1.779725 -1.142847 -0.176003 21 6 0 -2.363750 0.000059 0.431012 22 1 0 -2.168272 0.000177 1.513181 23 1 0 -3.445181 0.000049 0.246418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488192 0.000000 3 C 2.828801 2.010068 0.000000 4 C 2.010312 2.828917 2.662008 0.000000 5 H 2.232101 1.087697 2.468700 3.590442 0.000000 6 H 1.087693 2.232135 3.590328 2.468874 2.552944 7 H 2.520338 3.682087 3.752378 1.091291 4.417801 8 H 3.681970 2.520104 1.091293 3.752383 2.674827 9 C 2.723206 3.119552 2.544921 1.527703 4.088646 10 H 3.749289 4.181916 3.290749 2.165726 5.107842 11 H 2.739906 3.318225 3.290988 2.136272 4.383254 12 C 3.119600 2.723187 1.527719 2.544901 3.569906 13 H 3.318461 2.740116 2.136304 3.291125 3.633756 14 H 4.181917 3.749229 2.165714 3.290564 4.494766 15 C 2.748914 3.095412 2.395022 1.453659 3.491211 16 H 3.446230 3.950052 3.402385 2.215786 4.175599 17 C 3.095417 2.748780 1.453674 2.395026 2.951885 18 H 3.950026 3.446064 2.215808 3.402386 3.322886 19 O 1.412444 2.323057 3.782248 2.867419 3.173200 20 O 2.323049 1.412464 2.867207 3.782412 2.057675 21 C 2.302878 2.302887 3.706144 3.706335 3.160477 22 H 2.941714 2.941714 3.800739 3.800892 3.919104 23 H 3.130638 3.130659 4.714700 4.714899 3.779797 6 7 8 9 10 6 H 0.000000 7 H 2.675003 0.000000 8 H 4.417700 4.841998 0.000000 9 C 3.569889 2.203789 3.520213 0.000000 10 H 4.494814 2.548723 4.202543 1.097546 0.000000 11 H 3.633527 2.492187 4.196438 1.095666 1.753404 12 C 4.088666 3.520210 2.203782 1.556220 2.189281 13 H 4.383478 4.196587 2.492152 2.205532 2.915938 14 H 5.107780 4.202387 2.548726 2.189280 2.305808 15 C 2.952000 2.165890 3.358722 2.531215 2.952938 16 H 3.323057 2.490005 4.280885 3.475144 3.738187 17 C 3.491202 3.358730 2.165888 2.919788 3.443601 18 H 4.175564 4.280886 2.490017 3.996753 4.443996 19 O 2.057684 3.111888 4.555165 3.079716 4.076160 20 O 3.173230 4.555346 3.111625 3.611330 4.678199 21 C 3.160502 4.210156 4.209920 3.425470 4.445074 22 H 3.919118 4.306902 4.306702 3.084336 3.965952 23 H 3.779820 5.114285 5.114031 4.492953 5.487311 11 12 13 14 15 11 H 0.000000 12 C 2.205538 0.000000 13 H 2.354360 1.095666 0.000000 14 H 2.916090 1.097544 1.753412 0.000000 15 C 3.421514 2.919721 3.861518 3.443310 0.000000 16 H 4.311835 3.996679 4.948559 4.443667 1.088157 17 C 3.861468 2.531175 3.421539 2.952714 1.361000 18 H 4.948508 3.475106 4.311843 3.737962 2.142999 19 O 2.557988 3.611354 3.453405 4.678246 3.970621 20 O 3.453197 3.079748 2.558238 4.076237 4.344697 21 C 2.856793 3.425501 2.857007 4.445186 4.685021 22 H 2.358264 3.084372 2.358421 3.966120 4.888616 23 H 3.829921 4.492987 3.830131 5.487440 5.695433 16 17 18 19 20 16 H 0.000000 17 C 2.142996 0.000000 18 H 2.504301 1.088156 0.000000 19 O 4.693878 4.344669 5.268355 0.000000 20 O 5.268413 3.970522 4.693731 2.285694 0.000000 21 C 5.575129 4.684957 5.575027 1.419795 1.419784 22 H 5.854158 4.888570 5.854082 2.076249 2.076250 23 H 6.531779 5.695362 6.531661 2.063591 2.063587 21 22 23 21 C 0.000000 22 H 1.099682 0.000000 23 H 1.097072 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): 1.9464310 1.0483077 0.9787070 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 655.6203059838 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) = -500.514947846 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= 1.11D-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= 1.60D-02 3.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.74D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-06 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-09 5.35D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-12 1.48D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.54D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.029011128 0.011334436 0.018629598 2 6 0.029011019 -0.011331575 0.018633157 3 6 -0.036083834 0.008159353 -0.014142984 4 6 -0.036085168 -0.008159201 -0.014142419 5 1 -0.000274172 0.001374701 0.000003147 6 1 -0.000274805 -0.001375157 0.000002832 7 1 -0.001398429 -0.000575488 -0.000373766 8 1 -0.001397657 0.000575533 -0.000373572 9 6 0.000073726 -0.000276247 0.000764679 10 1 0.000939048 0.000314461 -0.001229935 11 1 0.000376487 -0.000159419 0.001191448 12 6 0.000069390 0.000275441 0.000761011 13 1 0.000376090 0.000159744 0.001190488 14 1 0.000937946 -0.000315326 -0.001230208 15 6 -0.003143399 -0.003889715 -0.003427184 16 1 0.001594605 0.000265616 0.002023421 17 6 -0.003143355 0.003889861 -0.003427560 18 1 0.001594722 -0.000265567 0.002023699 19 8 0.005956169 -0.000881637 -0.002237426 20 8 0.005955625 0.000880407 -0.002236305 21 6 0.005279828 -0.000000224 -0.001951958 22 1 0.000134774 0.000000041 -0.000063526 23 1 0.000490264 -0.000000037 -0.000386639 ------------------------------------------------------------------- Cartesian Forces: Max 0.036085168 RMS 0.009318502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003204 at pt 19 Maximum DWI gradient std dev = 0.002813910 at pt 24 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 2.10815 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603346 0.749575 -0.864211 2 6 0 -0.603318 -0.749724 -0.864033 3 6 0 1.054757 -1.326850 0.033802 4 6 0 1.054977 1.326872 0.033592 5 1 0 -0.549552 -1.268862 -1.819521 6 1 0 -0.549529 1.268541 -1.819784 7 1 0 1.043836 2.417603 -0.010746 8 1 0 1.043531 -2.417593 -0.010286 9 6 0 0.815444 0.778120 1.441752 10 1 0 1.580027 1.155123 2.132640 11 1 0 -0.141377 1.176421 1.797101 12 6 0 0.815473 -0.777806 1.441910 13 1 0 -0.141258 -1.176062 1.797553 14 1 0 1.580230 -1.154640 2.132694 15 6 0 2.124166 0.678470 -0.723580 16 1 0 2.758276 1.253826 -1.395066 17 6 0 2.124067 -0.678739 -0.723479 18 1 0 2.758088 -1.254293 -1.394877 19 8 0 -1.777337 1.142550 -0.177058 20 8 0 -1.777349 -1.142550 -0.176821 21 6 0 -2.360998 0.000059 0.429997 22 1 0 -2.167447 0.000178 1.512761 23 1 0 -3.442125 0.000049 0.244010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499299 0.000000 3 C 2.804866 1.971902 0.000000 4 C 1.972145 2.804982 2.653722 0.000000 5 H 2.233741 1.088738 2.451934 3.570206 0.000000 6 H 1.088735 2.233775 3.570095 2.452111 2.537403 7 H 2.494780 3.670582 3.744734 1.091689 4.404608 8 H 3.670469 2.494550 1.091691 3.744739 2.670361 9 C 2.707627 3.108672 2.543716 1.530170 4.085248 10 H 3.729974 4.168392 3.292601 2.170525 5.101999 11 H 2.734628 3.317387 3.287298 2.136320 4.384742 12 C 3.108718 2.707606 1.530188 2.543696 3.569504 13 H 3.317618 2.734832 2.136354 3.287433 3.641228 14 H 4.168390 3.729908 2.170512 3.292419 4.490993 15 C 2.732061 3.081986 2.395532 1.461814 3.484531 16 H 3.440433 3.949243 3.406395 2.224326 4.181607 17 C 3.081991 2.731927 1.461830 2.395534 2.949202 18 H 3.949219 3.440267 2.224348 3.406394 3.334819 19 O 1.415932 2.330441 3.763397 2.846112 3.165445 20 O 2.330434 1.415952 2.845901 3.763560 2.054727 21 C 2.307831 2.307840 3.685789 3.685980 3.154652 22 H 2.942448 2.942448 3.785621 3.785773 3.915628 23 H 3.138249 3.138271 4.693272 4.693470 3.772966 6 7 8 9 10 6 H 0.000000 7 H 2.670538 0.000000 8 H 4.404510 4.835195 0.000000 9 C 3.569494 2.202231 3.517530 0.000000 10 H 4.491051 2.544693 4.200507 1.097290 0.000000 11 H 3.641007 2.492704 4.193755 1.095638 1.753931 12 C 4.085268 3.517527 2.202223 1.555925 2.190403 13 H 4.384963 4.193903 2.492670 2.204699 2.917110 14 H 5.101938 4.200354 2.544692 2.190401 2.309763 15 C 2.949321 2.167909 3.355915 2.532064 2.946402 16 H 3.334992 2.491991 4.282205 3.471085 3.720581 17 C 3.484523 3.355923 2.167906 2.919445 3.437506 18 H 4.181575 4.282207 2.492000 3.993875 4.431308 19 O 2.054735 3.100393 4.545297 3.078291 4.075140 20 O 3.165475 4.545476 3.100134 3.609893 4.678128 21 C 3.154676 4.199007 4.198774 3.423275 4.445767 22 H 3.915643 4.298529 4.298332 3.083484 3.970102 23 H 3.772987 5.102285 5.102035 4.490755 5.488455 11 12 13 14 15 11 H 0.000000 12 C 2.204705 0.000000 13 H 2.352483 1.095638 0.000000 14 H 2.917259 1.097288 1.753939 0.000000 15 C 3.425562 2.919378 3.863619 3.437217 0.000000 16 H 4.313225 3.993801 4.950199 4.430980 1.088128 17 C 3.863571 2.532024 3.425585 2.946178 1.357209 18 H 4.950151 3.471045 4.313228 3.720354 2.141978 19 O 2.564141 3.609915 3.457138 4.678172 3.966836 20 O 3.456934 3.078319 2.564385 4.075211 4.340147 21 C 2.859985 3.423303 2.860195 4.445873 4.680564 22 H 2.359948 3.083519 2.360103 3.970265 4.886640 23 H 3.832868 4.490786 3.833074 5.488578 5.690350 16 17 18 19 20 16 H 0.000000 17 C 2.141975 0.000000 18 H 2.508119 1.088127 0.000000 19 O 4.697628 4.340118 5.272383 0.000000 20 O 5.272440 3.966737 4.697482 2.285100 0.000000 21 C 5.577611 4.680500 5.577509 1.419317 1.419306 22 H 5.855752 4.886593 5.855677 2.076701 2.076702 23 H 6.534791 5.690280 6.534674 2.062553 2.062550 21 22 23 21 C 0.000000 22 H 1.099927 0.000000 23 H 1.097009 1.798481 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): 1.9511638 1.0533408 0.9827026 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 656.3874021774 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) = -500.521175154 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= 1.08D-01 1.21D-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= 1.44D-02 2.71D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.84D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-06 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-09 5.24D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-12 1.38D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.030622774 0.011228443 0.019651150 2 6 0.030621431 -0.011224971 0.019654015 3 6 -0.038213249 0.008628766 -0.015033923 4 6 -0.038216162 -0.008629178 -0.015034142 5 1 0.000032580 0.001377328 0.000175396 6 1 0.000032004 -0.001377760 0.000175146 7 1 -0.001598020 -0.000626683 -0.000453039 8 1 -0.001597201 0.000626700 -0.000452839 9 6 -0.000087133 -0.000306035 0.000504355 10 1 0.001015908 0.000353205 -0.001405779 11 1 0.000417638 -0.000166919 0.001294640 12 6 -0.000091559 0.000305134 0.000500599 13 1 0.000417249 0.000167247 0.001293631 14 1 0.001014740 -0.000354101 -0.001406025 15 6 -0.004101610 -0.003578580 -0.003458825 16 1 0.001644035 0.000318386 0.002251459 17 6 -0.004101838 0.003578803 -0.003459283 18 1 0.001644097 -0.000318317 0.002251717 19 8 0.006957417 -0.000709472 -0.002175145 20 8 0.006956917 0.000708211 -0.002173959 21 6 0.005933085 -0.000000193 -0.002191127 22 1 0.000148125 0.000000031 -0.000072033 23 1 0.000548774 -0.000000041 -0.000435988 ------------------------------------------------------------------- Cartesian Forces: Max 0.038216162 RMS 0.009846103 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 = 0.000003206 at pt 19 Maximum DWI gradient std dev = 0.002369953 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.37166 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588698 0.754753 -0.854778 2 6 0 -0.588671 -0.754900 -0.854599 3 6 0 1.036449 -1.322715 0.026597 4 6 0 1.036667 1.322736 0.026387 5 1 0 -0.548535 -1.261441 -1.818540 6 1 0 -0.548515 1.261118 -1.818804 7 1 0 1.034377 2.414089 -0.013494 8 1 0 1.034077 -2.414079 -0.013032 9 6 0 0.815360 0.777966 1.441912 10 1 0 1.585966 1.157205 2.124413 11 1 0 -0.138994 1.175500 1.804588 12 6 0 0.815386 -0.777653 1.442067 13 1 0 -0.138877 -1.175140 1.805035 14 1 0 1.586163 -1.156727 2.124465 15 6 0 2.121992 0.676830 -0.725176 16 1 0 2.767725 1.255936 -1.382162 17 6 0 2.121893 -0.677099 -0.725075 18 1 0 2.767537 -1.256403 -1.381972 19 8 0 -1.774710 1.142332 -0.177807 20 8 0 -1.774721 -1.142333 -0.177569 21 6 0 -2.358070 0.000059 0.428919 22 1 0 -2.166578 0.000178 1.512313 23 1 0 -3.438890 0.000049 0.241446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509653 0.000000 3 C 2.780970 1.933892 0.000000 4 C 1.934132 2.781085 2.645451 0.000000 5 H 2.235058 1.089668 2.433200 3.548885 0.000000 6 H 1.089664 2.235092 3.548776 2.433378 2.522559 7 H 2.468912 3.658447 3.737019 1.092084 4.390139 8 H 3.658337 2.468688 1.092086 3.737024 2.663286 9 C 2.691969 3.097571 2.542608 1.532796 4.080433 10 H 3.710352 4.154480 3.294359 2.175051 5.094391 11 H 2.729742 3.316615 3.283900 2.136787 4.385597 12 C 3.097615 2.691946 1.532814 2.542587 3.567337 13 H 3.316840 2.729939 2.136822 3.284034 3.647678 14 H 4.154475 3.710282 2.175037 3.294179 4.484996 15 C 2.714905 3.068273 2.396194 1.469684 3.476213 16 H 3.434370 3.948060 3.410478 2.232719 4.186310 17 C 3.068277 2.714772 1.469701 2.396195 2.944199 18 H 3.948037 3.434205 2.232741 3.410475 3.344691 19 O 1.419553 2.337569 3.744443 2.824549 3.158106 20 O 2.337562 1.419573 2.824341 3.744605 2.051951 21 C 2.312599 2.312607 3.665291 3.665480 3.149105 22 H 2.943163 2.943163 3.770514 3.770665 3.912074 23 H 3.145613 3.145634 4.671673 4.671870 3.766835 6 7 8 9 10 6 H 0.000000 7 H 2.663463 0.000000 8 H 4.390044 4.828168 0.000000 9 C 3.567332 2.200698 3.514805 0.000000 10 H 4.485061 2.540601 4.198490 1.097025 0.000000 11 H 3.647467 2.493256 4.191053 1.095609 1.754454 12 C 4.080453 3.514802 2.200689 1.555619 2.191589 13 H 4.385814 4.191198 2.493222 2.203872 2.918376 14 H 5.094330 4.198340 2.540596 2.191587 2.313931 15 C 2.944321 2.169670 3.353271 2.532545 2.939089 16 H 3.344867 2.493805 4.283580 3.466349 3.701671 17 C 3.476206 3.353279 2.169666 2.918917 3.430958 18 H 4.186280 4.283583 2.493811 3.990485 4.417731 19 O 2.051959 3.087933 4.534809 3.076477 4.073645 20 O 3.158134 4.534985 3.087678 3.608156 4.677736 21 C 3.149129 4.187119 4.186890 3.420811 4.446247 22 H 3.912089 4.289658 4.289464 3.082509 3.974288 23 H 3.766855 5.089470 5.089225 4.488309 5.489422 11 12 13 14 15 11 H 0.000000 12 C 2.203876 0.000000 13 H 2.350641 1.095609 0.000000 14 H 2.918522 1.097023 1.754462 0.000000 15 C 3.429350 2.918850 3.865655 3.430670 0.000000 16 H 4.314031 3.990411 4.951433 4.417405 1.088102 17 C 3.865609 2.532504 3.429371 2.938866 1.353928 18 H 4.951388 3.466308 4.314031 3.701443 2.141377 19 O 2.570322 3.608176 3.460966 4.677776 3.962397 20 O 3.460766 3.076503 2.570560 4.073710 4.335159 21 C 2.863290 3.420838 2.863495 4.446347 4.675565 22 H 2.361758 3.082542 2.361912 3.974446 4.884265 23 H 3.835937 4.488338 3.836139 5.489540 5.684699 16 17 18 19 20 16 H 0.000000 17 C 2.141374 0.000000 18 H 2.512339 1.088101 0.000000 19 O 4.700754 4.335129 5.275979 0.000000 20 O 5.276036 3.962298 4.700608 2.284665 0.000000 21 C 5.579517 4.675501 5.579415 1.418877 1.418867 22 H 5.856813 4.884218 5.856737 2.077158 2.077158 23 H 6.537234 5.684628 6.537117 2.061573 2.061569 21 22 23 21 C 0.000000 22 H 1.100188 0.000000 23 H 1.096959 1.798300 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): 1.9560479 1.0586087 0.9868376 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 657.2120179246 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) = -500.527691339 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= 1.06D-01 1.07D-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= 1.51D-02 2.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.93D-04 2.62D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-06 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-09 5.07D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-12 1.35D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-15 4.08D-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 0.031603244 0.010770235 0.020262132 2 6 0.031600343 -0.010766121 0.020264005 3 6 -0.039548414 0.008902450 -0.015576836 4 6 -0.039553368 -0.008903604 -0.015578075 5 1 0.000351297 0.001353551 0.000342476 6 1 0.000350823 -0.001353931 0.000342321 7 1 -0.001786119 -0.000664368 -0.000532393 8 1 -0.001785237 0.000664342 -0.000532176 9 6 -0.000284017 -0.000327287 0.000178939 10 1 0.001075243 0.000382582 -0.001569927 11 1 0.000455728 -0.000168121 0.001378874 12 6 -0.000288479 0.000326282 0.000175193 13 1 0.000455341 0.000168448 0.001377813 14 1 0.001074006 -0.000383496 -0.001570112 15 6 -0.005131819 -0.003189278 -0.003391015 16 1 0.001641129 0.000365119 0.002449143 17 6 -0.005132194 0.003189592 -0.003391520 18 1 0.001641149 -0.000365022 0.002449376 19 8 0.007975729 -0.000508892 -0.002052062 20 8 0.007975219 0.000507675 -0.002050864 21 6 0.006543617 -0.000000137 -0.002413100 22 1 0.000163682 0.000000019 -0.000081779 23 1 0.000603098 -0.000000039 -0.000480412 ------------------------------------------------------------------- Cartesian Forces: Max 0.039553368 RMS 0.010176796 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 = 0.000003198 at pt 19 Maximum DWI gradient std dev = 0.002083071 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.63517 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574108 0.759526 -0.845401 2 6 0 -0.574082 -0.759672 -0.845221 3 6 0 1.018164 -1.318603 0.019404 4 6 0 1.018379 1.318624 0.019192 5 1 0 -0.545828 -1.254343 -1.816639 6 1 0 -0.545810 1.254018 -1.816904 7 1 0 1.024181 2.410488 -0.016594 8 1 0 1.023885 -2.410479 -0.016131 9 6 0 0.815181 0.777809 1.441906 10 1 0 1.592035 1.159367 2.115543 11 1 0 -0.136476 1.174615 1.812296 12 6 0 0.815206 -0.777496 1.442060 13 1 0 -0.136361 -1.174253 1.812736 14 1 0 1.592224 -1.158894 2.115594 15 6 0 2.119389 0.675422 -0.726681 16 1 0 2.776800 1.258233 -1.368596 17 6 0 2.119289 -0.675691 -0.726580 18 1 0 2.776613 -1.258699 -1.368405 19 8 0 -1.771798 1.142192 -0.178485 20 8 0 -1.771810 -1.142193 -0.178247 21 6 0 -2.354947 0.000059 0.427769 22 1 0 -2.165640 0.000178 1.511825 23 1 0 -3.435454 0.000048 0.238718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519198 0.000000 3 C 2.757143 1.896109 0.000000 4 C 1.896345 2.757255 2.637227 0.000000 5 H 2.236017 1.090481 2.412727 3.526638 0.000000 6 H 1.090478 2.236049 3.526531 2.412905 2.508361 7 H 2.442769 3.645680 3.729270 1.092466 4.374480 8 H 3.645573 2.442551 1.092469 3.729274 2.653767 9 C 2.676234 3.086236 2.541586 1.535541 4.074322 10 H 3.690425 4.140157 3.295977 2.179250 5.085126 11 H 2.725283 3.315925 3.280822 2.137674 4.385951 12 C 3.086277 2.676209 1.535559 2.541565 3.563554 13 H 3.316144 2.725475 2.137710 3.280953 3.653278 14 H 4.140148 3.690351 2.179236 3.295800 4.476923 15 C 2.697423 3.054232 2.396972 1.477247 3.466321 16 H 3.427977 3.946425 3.414590 2.240904 4.189706 17 C 3.054235 2.697291 1.477263 2.396971 2.936991 18 H 3.946402 3.427813 2.240925 3.414587 3.352543 19 O 1.423261 2.344386 3.725394 2.802729 3.151179 20 O 2.344381 1.423281 2.802524 3.725554 2.049374 21 C 2.317140 2.317148 3.644655 3.644842 3.143851 22 H 2.943823 2.943823 3.755411 3.755559 3.908488 23 H 3.152685 3.152705 4.649909 4.650103 3.761373 6 7 8 9 10 6 H 0.000000 7 H 2.653943 0.000000 8 H 4.374388 4.820967 0.000000 9 C 3.563554 2.199215 3.512066 0.000000 10 H 4.476995 2.536488 4.196502 1.096756 0.000000 11 H 3.653074 2.493861 4.188374 1.095580 1.754976 12 C 4.074342 3.512063 2.199205 1.555305 2.192825 13 H 4.386164 4.188517 2.493829 2.203064 2.919731 14 H 5.085065 4.196355 2.536479 2.192822 2.318261 15 C 2.937115 2.171211 3.350790 2.532629 2.930962 16 H 3.352721 2.495451 4.285010 3.460878 3.681395 17 C 3.466315 3.350797 2.171206 2.918166 3.423901 18 H 4.189677 4.285014 2.495454 3.986530 4.403199 19 O 2.049382 3.074456 4.523679 3.074232 4.071637 20 O 3.151206 4.523852 3.074206 3.606082 4.676976 21 C 3.143875 4.174462 4.174236 3.418052 4.446486 22 H 3.908504 4.280259 4.280069 3.081378 3.978481 23 H 3.761391 5.075800 5.075559 4.485585 5.490186 11 12 13 14 15 11 H 0.000000 12 C 2.203068 0.000000 13 H 2.348868 1.095580 0.000000 14 H 2.919873 1.096755 1.754983 0.000000 15 C 3.432859 2.918099 3.867601 3.423616 0.000000 16 H 4.314191 3.986456 4.952208 4.402874 1.088078 17 C 3.867557 2.532588 3.432877 2.930740 1.351113 18 H 4.952167 3.460836 4.314186 3.681166 2.141163 19 O 2.576536 3.606100 3.464900 4.677012 3.957237 20 O 3.464704 3.074256 2.576768 4.071696 4.329657 21 C 2.866724 3.418076 2.866926 4.446582 4.669962 22 H 2.363703 3.081409 2.363854 3.978634 4.881427 23 H 3.839142 4.485612 3.839340 5.490297 5.678416 16 17 18 19 20 16 H 0.000000 17 C 2.141160 0.000000 18 H 2.516932 1.088077 0.000000 19 O 4.703145 4.329626 5.279036 0.000000 20 O 5.279093 3.957138 4.702998 2.284385 0.000000 21 C 5.580749 4.669898 5.580647 1.418476 1.418466 22 H 5.857238 4.881380 5.857162 2.077608 2.077608 23 H 6.539005 5.678345 6.538888 2.060656 2.060652 21 22 23 21 C 0.000000 22 H 1.100461 0.000000 23 H 1.096921 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): 1.9610912 1.0641351 0.9911336 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 658.0997651757 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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.534373392 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= 1.04D-01 1.01D-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= 1.57D-02 2.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-04 2.62D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-06 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-09 4.98D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-12 1.35D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.55D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.031949171 0.010020299 0.020454663 2 6 0.031944408 -0.010015521 0.020455273 3 6 -0.040094119 0.008967835 -0.015751226 4 6 -0.040101545 -0.008969897 -0.015753689 5 1 0.000656358 0.001311777 0.000489465 6 1 0.000656026 -0.001312079 0.000489430 7 1 -0.001953398 -0.000685739 -0.000606095 8 1 -0.001952432 0.000685650 -0.000605846 9 6 -0.000504494 -0.000337815 -0.000191633 10 1 0.001115752 0.000400552 -0.001715913 11 1 0.000490329 -0.000163054 0.001442658 12 6 -0.000508925 0.000336698 -0.000195261 13 1 0.000489939 0.000163376 0.001441542 14 1 0.001114446 -0.000401467 -0.001716002 15 6 -0.006196125 -0.002765126 -0.003239469 16 1 0.001589236 0.000403098 0.002611550 17 6 -0.006196479 0.002765537 -0.003239979 18 1 0.001589234 -0.000402963 0.002611756 19 8 0.008988358 -0.000296234 -0.001877517 20 8 0.008987771 0.000295151 -0.001876367 21 6 0.007102856 -0.000000051 -0.002614881 22 1 0.000180952 0.000000005 -0.000092617 23 1 0.000652682 -0.000000032 -0.000519843 ------------------------------------------------------------------- Cartesian Forces: Max 0.040101545 RMS 0.010313040 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 = 0.000003228 at pt 19 Maximum DWI gradient std dev = 0.001888003 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 = 2.89869 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559597 0.763874 -0.836098 2 6 0 -0.559574 -0.764018 -0.835919 3 6 0 0.999925 -1.314537 0.012262 4 6 0 1.000136 1.314556 0.012049 5 1 0 -0.541566 -1.247517 -1.813969 6 1 0 -0.541549 1.247191 -1.814234 7 1 0 1.013221 2.406834 -0.020046 8 1 0 1.012931 -2.406825 -0.019582 9 6 0 0.814900 0.777650 1.441726 10 1 0 1.598237 1.161582 2.106005 11 1 0 -0.133803 1.173780 1.820243 12 6 0 0.814923 -0.777338 1.441878 13 1 0 -0.133690 -1.173416 1.820677 14 1 0 1.598419 -1.161114 2.106056 15 6 0 2.116315 0.674222 -0.728089 16 1 0 2.785426 1.260699 -1.354346 17 6 0 2.116215 -0.674490 -0.727989 18 1 0 2.785238 -1.261165 -1.354154 19 8 0 -1.768564 1.142126 -0.179091 20 8 0 -1.768576 -1.142127 -0.178853 21 6 0 -2.351603 0.000059 0.426540 22 1 0 -2.164611 0.000178 1.511282 23 1 0 -3.431788 0.000048 0.235807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527892 0.000000 3 C 2.733426 1.858634 0.000000 4 C 1.858863 2.733535 2.629093 0.000000 5 H 2.236571 1.091182 2.390774 3.503627 0.000000 6 H 1.091179 2.236602 3.503524 2.390950 2.494708 7 H 2.416405 3.632304 3.721535 1.092827 4.357729 8 H 3.632200 2.416195 1.092830 3.721538 2.642022 9 C 2.660435 3.074668 2.540640 1.538362 4.067044 10 H 3.670202 4.125409 3.297408 2.183066 5.074318 11 H 2.721299 3.315349 3.278087 2.138972 4.385937 12 C 3.074706 2.660409 1.538380 2.540618 3.558324 13 H 3.315561 2.721486 2.139010 3.278217 3.658210 14 H 4.125395 3.670127 2.183050 3.297234 4.466945 15 C 2.679591 3.039826 2.397834 1.484482 3.454930 16 H 3.421198 3.944271 3.418695 2.248821 4.191810 17 C 3.039827 2.679461 1.484498 2.397831 2.927714 18 H 3.944248 3.421037 2.248840 3.418690 3.358458 19 O 1.427001 2.350843 3.706257 2.780641 3.144637 20 O 2.350839 1.427020 2.780440 3.706414 2.047014 21 C 2.321412 2.321418 3.623883 3.624067 3.138879 22 H 2.944401 2.944400 3.740297 3.740443 3.904909 23 H 3.159413 3.159431 4.627978 4.628169 3.756512 6 7 8 9 10 6 H 0.000000 7 H 2.642195 0.000000 8 H 4.357639 4.813659 0.000000 9 C 3.558328 2.197805 3.509347 0.000000 10 H 4.467022 2.532388 4.194547 1.096488 0.000000 11 H 3.658014 2.494543 4.185772 1.095551 1.755497 12 C 4.067063 3.509344 2.197794 1.554988 2.194095 13 H 4.386145 4.185912 2.494512 2.202292 2.921164 14 H 5.074255 4.194403 2.532376 2.194092 2.322695 15 C 2.927840 2.172576 3.348475 2.532286 2.921988 16 H 3.358637 2.496936 4.286499 3.454609 3.659682 17 C 3.454924 3.348483 2.172570 2.917155 3.416282 18 H 4.191782 4.286503 2.496937 3.981952 4.387639 19 O 2.047022 3.059920 4.511897 3.071510 4.069077 20 O 3.144663 4.512066 3.059675 3.603633 4.675797 21 C 3.138902 4.161014 4.160794 3.414966 4.446455 22 H 3.904924 4.270313 4.270127 3.080063 3.982659 23 H 3.756530 5.061243 5.061007 4.482551 5.490714 11 12 13 14 15 11 H 0.000000 12 C 2.202295 0.000000 13 H 2.347197 1.095551 0.000000 14 H 2.921303 1.096486 1.755504 0.000000 15 C 3.436071 2.917088 3.869431 3.415999 0.000000 16 H 4.313637 3.981878 4.952467 4.387317 1.088055 17 C 3.869388 2.532244 3.436087 2.921767 1.348712 18 H 4.952429 3.454566 4.313629 3.659454 2.141293 19 O 2.582786 3.603649 3.468951 4.675829 3.951280 20 O 3.468759 3.071531 2.583012 4.069130 4.323559 21 C 2.870307 3.414988 2.870505 4.446545 4.663684 22 H 2.365794 3.080092 2.365943 3.982806 4.878057 23 H 3.842498 4.482576 3.842692 5.490820 5.671424 16 17 18 19 20 16 H 0.000000 17 C 2.141291 0.000000 18 H 2.521864 1.088054 0.000000 19 O 4.704690 4.323527 5.281448 0.000000 20 O 5.281505 3.951181 4.704543 2.284253 0.000000 21 C 5.581203 4.663620 5.581102 1.418111 1.418101 22 H 5.856928 4.878010 5.856852 2.078042 2.078042 23 H 6.539998 5.671353 6.539881 2.059805 2.059801 21 22 23 21 C 0.000000 22 H 1.100741 0.000000 23 H 1.096895 1.797936 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): 1.9662946 1.0699463 0.9956143 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 659.0561559059 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) = -500.541098163 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= 1.02D-01 9.84D-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= 1.62D-02 2.33D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.05D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-06 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-09 5.01D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-15 3.91D-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 0.031647945 0.009033313 0.020215781 2 6 0.031641085 -0.009027875 0.020214909 3 6 -0.039849555 0.008812275 -0.015540840 4 6 -0.039859814 -0.008815389 -0.015544681 5 1 0.000926921 0.001258852 0.000605546 6 1 0.000926760 -0.001259053 0.000605654 7 1 -0.002090591 -0.000688448 -0.000668506 8 1 -0.002089515 0.000688279 -0.000668211 9 6 -0.000735184 -0.000335869 -0.000585421 10 1 0.001136462 0.000405566 -0.001837463 11 1 0.000520999 -0.000152050 0.001484554 12 6 -0.000739495 0.000334632 -0.000588813 13 1 0.000520594 0.000152360 0.001483380 14 1 0.001135092 -0.000406464 -0.001837418 15 6 -0.007256735 -0.002337171 -0.003018178 16 1 0.001492670 0.000429814 0.002733963 17 6 -0.007256865 0.002337674 -0.003018644 18 1 0.001492674 -0.000429628 0.002734141 19 8 0.009969669 -0.000085844 -0.001659642 20 8 0.009968922 0.000084990 -0.001658611 21 6 0.007601754 0.000000065 -0.002792837 22 1 0.000199275 -0.000000010 -0.000104391 23 1 0.000696932 -0.000000018 -0.000554272 ------------------------------------------------------------------- Cartesian Forces: Max 0.039859814 RMS 0.010254949 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= -0.0013055913 Current lowest Hessian eigenvalue = 0.0002066461 Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003321 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: 1 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.16220 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545196 0.767778 -0.826897 2 6 0 -0.545177 -0.767919 -0.826718 3 6 0 0.981756 -1.310545 0.005217 4 6 0 0.981961 1.310562 0.005002 5 1 0 -0.535893 -1.240892 -1.810680 6 1 0 -0.535876 1.240566 -1.810945 7 1 0 1.001477 2.403166 -0.023839 8 1 0 1.001194 -2.403158 -0.023373 9 6 0 0.814510 0.777493 1.441360 10 1 0 1.604580 1.163816 2.095768 11 1 0 -0.130948 1.173013 1.828457 12 6 0 0.814530 -0.777182 1.441511 13 1 0 -0.130838 -1.172648 1.828884 14 1 0 1.604754 -1.163353 2.095820 15 6 0 2.112720 0.673203 -0.729397 16 1 0 2.793532 1.263318 -1.339376 17 6 0 2.112621 -0.673472 -0.729297 18 1 0 2.793345 -1.263782 -1.339183 19 8 0 -1.764960 1.142129 -0.179623 20 8 0 -1.764972 -1.142131 -0.179384 21 6 0 -2.348003 0.000059 0.425220 22 1 0 -2.163467 0.000178 1.510669 23 1 0 -3.427852 0.000048 0.232686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535698 0.000000 3 C 2.709875 1.821560 0.000000 4 C 1.821779 2.709981 2.621107 0.000000 5 H 2.236666 1.091774 2.367613 3.480015 0.000000 6 H 1.091772 2.236694 3.479916 2.367782 2.481458 7 H 2.389894 3.618361 3.713876 1.093158 4.339985 8 H 3.618261 2.389693 1.093160 3.713879 2.628300 9 C 2.644595 3.062879 2.539760 1.541209 4.058723 10 H 3.649706 4.110229 3.298602 2.186434 5.062073 11 H 2.717852 3.314930 3.275725 2.140672 4.385686 12 C 3.062912 2.644570 1.541227 2.539737 3.551819 13 H 3.315135 2.718034 2.140711 3.275851 3.662671 14 H 4.110210 3.649631 2.186416 3.298431 4.455236 15 C 2.661385 3.025016 2.398749 1.491370 3.442105 16 H 3.413986 3.941538 3.422752 2.256407 4.192645 17 C 3.025015 2.661259 1.491385 2.398745 2.916501 18 H 3.941514 3.413829 2.256425 3.422746 3.362537 19 O 1.430708 2.356881 3.687034 2.758266 3.138431 20 O 2.356879 1.430726 2.758071 3.687187 2.044876 21 C 2.325361 2.325365 3.602968 3.603147 3.134160 22 H 2.944864 2.944863 3.725158 3.725300 3.901361 23 H 3.165727 3.165742 4.605869 4.606054 3.752160 6 7 8 9 10 6 H 0.000000 7 H 2.628467 0.000000 8 H 4.339899 4.806324 0.000000 9 C 3.551825 2.196492 3.506685 0.000000 10 H 4.455317 2.528331 4.192629 1.096224 0.000000 11 H 3.662482 2.495329 4.183303 1.095523 1.756018 12 C 4.058740 3.506681 2.196481 1.554675 2.195382 13 H 4.385888 4.183439 2.495298 2.201569 2.922664 14 H 5.062009 4.192488 2.528316 2.195379 2.327169 15 C 2.916626 2.173808 3.346336 2.531484 2.912124 16 H 3.362716 2.498270 4.288052 3.447470 3.636444 17 C 3.442098 3.346342 2.173802 2.915843 3.408039 18 H 4.192616 4.288056 2.498267 3.976683 4.370959 19 O 2.044883 3.044283 4.499454 3.068258 4.065916 20 O 3.138457 4.499618 3.044044 3.600763 4.674141 21 C 3.134182 4.146757 4.146542 3.411515 4.446119 22 H 3.901376 4.259805 4.259623 3.078534 3.986800 23 H 3.752177 5.045764 5.045534 4.479168 5.490974 11 12 13 14 15 11 H 0.000000 12 C 2.201571 0.000000 13 H 2.345661 1.095524 0.000000 14 H 2.922799 1.096222 1.756024 0.000000 15 C 3.438965 2.915777 3.871114 3.407759 0.000000 16 H 4.312297 3.976609 4.952145 4.370640 1.088032 17 C 3.871074 2.531443 3.438979 2.911907 1.346675 18 H 4.952111 3.447426 4.312285 3.636218 2.141729 19 O 2.589080 3.600777 3.473133 4.674170 3.944433 20 O 3.472946 3.068277 2.589299 4.065964 4.316764 21 C 2.874061 3.411535 2.874255 4.446203 4.656643 22 H 2.368051 3.078561 2.368198 3.986941 4.874078 23 H 3.846024 4.479190 3.846215 5.491074 5.663628 16 17 18 19 20 16 H 0.000000 17 C 2.141726 0.000000 18 H 2.527100 1.088031 0.000000 19 O 4.705270 4.316733 5.283099 0.000000 20 O 5.283155 3.944335 4.705124 2.284260 0.000000 21 C 5.580772 4.656578 5.580670 1.417779 1.417769 22 H 5.855777 4.874031 5.855701 2.078448 2.078448 23 H 6.540095 5.663557 6.539979 2.059018 2.059015 21 22 23 21 C 0.000000 22 H 1.101024 0.000000 23 H 1.096878 1.797751 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): 1.9716538 1.0760745 1.0003080 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 660.0871807760 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) = -500.547740286 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= 1.01D-01 9.55D-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= 1.68D-02 2.02D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.09D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-06 9.82D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-09 4.43D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.030675135 0.007856006 0.019526331 2 6 0.030666069 -0.007849960 0.019523842 3 6 -0.038803315 0.008423237 -0.014931644 4 6 -0.038816634 -0.008427504 -0.014936942 5 1 0.001146913 0.001199250 0.000683242 6 1 0.001146944 -0.001199332 0.000683509 7 1 -0.002188664 -0.000670540 -0.000714263 8 1 -0.002187453 0.000670276 -0.000713907 9 6 -0.000961902 -0.000320346 -0.000979406 10 1 0.001136497 0.000396418 -0.001928185 11 1 0.000547046 -0.000135575 0.001502785 12 6 -0.000966012 0.000318964 -0.000982425 13 1 0.000546634 0.000135878 0.001501537 14 1 0.001135070 -0.000397283 -0.001927967 15 6 -0.008275477 -0.001925330 -0.002738099 16 1 0.001356295 0.000442877 0.002811247 17 6 -0.008275153 0.001925917 -0.002738463 18 1 0.001356341 -0.000442628 0.002811400 19 8 0.010890074 0.000110064 -0.001405298 20 8 0.010889077 -0.000110583 -0.001404466 21 6 0.008029521 0.000000216 -0.002942627 22 1 0.000217916 -0.000000025 -0.000116777 23 1 0.000735078 0.000000003 -0.000583424 ------------------------------------------------------------------- Cartesian Forces: Max 0.038816634 RMS 0.009999639 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 = 0.000003476 at pt 19 Maximum DWI gradient std dev = 0.001758685 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 = 3.42571 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530948 0.771215 -0.817835 2 6 0 -0.530934 -0.771353 -0.817658 3 6 0 0.963679 -1.306663 -0.001675 4 6 0 0.963878 1.306678 -0.001892 5 1 0 -0.528955 -1.234384 -1.806923 6 1 0 -0.528938 1.234057 -1.807185 7 1 0 0.988925 2.399532 -0.027957 8 1 0 0.988649 -2.399526 -0.027489 9 6 0 0.814002 0.777341 1.440798 10 1 0 1.611081 1.166034 2.084792 11 1 0 -0.127878 1.172332 1.836977 12 6 0 0.814020 -0.777030 1.440948 13 1 0 -0.127770 -1.171965 1.837397 14 1 0 1.611247 -1.165575 2.084846 15 6 0 2.108538 0.672343 -0.730602 16 1 0 2.801052 1.266066 -1.323627 17 6 0 2.108439 -0.672611 -0.730502 18 1 0 2.800865 -1.266529 -1.323433 19 8 0 -1.760926 1.142199 -0.180075 20 8 0 -1.760938 -1.142201 -0.179836 21 6 0 -2.344102 0.000059 0.423793 22 1 0 -2.162180 0.000178 1.509969 23 1 0 -3.423592 0.000048 0.229313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542568 0.000000 3 C 2.686560 1.785008 0.000000 4 C 1.785213 2.686661 2.613341 0.000000 5 H 2.236230 1.092266 2.343523 3.455963 0.000000 6 H 1.092264 2.236255 3.455869 2.343684 2.468440 7 H 2.363332 3.603902 3.706374 1.093452 4.321345 8 H 3.603807 2.363144 1.093453 3.706376 2.612865 9 C 2.628755 3.050891 2.538938 1.544026 4.049477 10 H 3.628969 4.094620 3.299500 2.189271 5.048485 11 H 2.715030 3.314733 3.273767 2.142760 4.385333 12 C 3.050919 2.628733 1.544043 2.538914 3.544209 13 H 3.314930 2.715207 2.142799 3.273889 3.666866 14 H 4.094596 3.628895 2.189250 3.299333 4.441966 15 C 2.642778 3.009759 2.399688 1.497881 3.427892 16 H 3.406306 3.938173 3.426723 2.263590 4.192227 17 C 3.009755 2.642657 1.497894 2.399683 2.903467 18 H 3.938147 3.406154 2.263605 3.426716 3.364892 19 O 1.434299 2.362430 3.667727 2.735572 3.132496 20 O 2.362431 1.434314 2.735385 3.667873 2.042961 21 C 2.328916 2.328918 3.581894 3.582065 3.129649 22 H 2.945181 2.945178 3.709972 3.710109 3.897863 23 H 3.171531 3.171543 4.583557 4.583735 3.748200 6 7 8 9 10 6 H 0.000000 7 H 2.613024 0.000000 8 H 4.321263 4.799059 0.000000 9 C 3.544217 2.195300 3.504120 0.000000 10 H 4.442049 2.524343 4.190748 1.095967 0.000000 11 H 3.666684 2.496247 4.181033 1.095497 1.756539 12 C 4.049491 3.504115 2.195289 1.554372 2.196665 13 H 4.385528 4.181165 2.496217 2.200914 2.924217 14 H 5.048419 4.190610 2.524326 2.196662 2.331609 15 C 2.903590 2.174954 3.344384 2.530183 2.901317 16 H 3.365068 2.499461 4.289679 3.439369 3.611559 17 C 3.427884 3.344390 2.174947 2.914185 3.399097 18 H 4.192199 4.289683 2.499456 3.970642 4.353039 19 O 2.042968 3.027492 4.486342 3.064409 4.062095 20 O 3.132522 4.486501 3.027261 3.597418 4.671938 21 C 3.129670 4.131661 4.131453 3.407651 4.445434 22 H 3.897877 4.248716 4.248539 3.076756 3.990882 23 H 3.748216 5.029316 5.029093 4.475386 5.490925 11 12 13 14 15 11 H 0.000000 12 C 2.200915 0.000000 13 H 2.344297 1.095497 0.000000 14 H 2.924347 1.095966 1.756545 0.000000 15 C 3.441512 2.914119 3.872617 3.398822 0.000000 16 H 4.310085 3.970567 4.951167 4.352723 1.088007 17 C 3.872580 2.530141 3.441524 2.901102 1.344955 18 H 4.951138 3.439325 4.310068 3.611336 2.142426 19 O 2.595428 3.597430 3.477462 4.671963 3.936572 20 O 3.477281 3.064425 2.595641 4.062138 4.309149 21 C 2.878013 3.407669 2.878202 4.445513 4.648720 22 H 2.370499 3.076782 2.370644 3.991017 4.869394 23 H 3.849748 4.475407 3.849934 5.491018 5.654899 16 17 18 19 20 16 H 0.000000 17 C 2.142423 0.000000 18 H 2.532595 1.088007 0.000000 19 O 4.704752 4.309117 5.283859 0.000000 20 O 5.283915 3.936474 4.704606 2.284400 0.000000 21 C 5.579324 4.648656 5.579223 1.417475 1.417465 22 H 5.853666 4.869347 5.853591 2.078814 2.078813 23 H 6.539160 5.654828 6.539044 2.058292 2.058289 21 22 23 21 C 0.000000 22 H 1.101305 0.000000 23 H 1.096869 1.797564 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): 1.9771593 1.0825616 1.0052506 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 661.1999354995 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) = -500.554170337 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= 1.00D-01 9.21D-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= 1.73D-02 2.11D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.12D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-06 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-09 4.36D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-15 3.14D-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 0.028997488 0.006528848 0.018362173 2 6 0.028986319 -0.006522321 0.018358059 3 6 -0.036935233 0.007789551 -0.013912519 4 6 -0.036951612 -0.007795003 -0.013919233 5 1 0.001304228 0.001134779 0.000717664 6 1 0.001304455 -0.001134730 0.000718094 7 1 -0.002238666 -0.000630428 -0.000738224 8 1 -0.002237300 0.000630057 -0.000737794 9 6 -0.001169529 -0.000290902 -0.001349459 10 1 0.001114828 0.000372127 -0.001981074 11 1 0.000567355 -0.000114189 0.001494888 12 6 -0.001173313 0.000289374 -0.001351982 13 1 0.000566905 0.000114468 0.001493568 14 1 0.001113357 -0.000372942 -0.001980645 15 6 -0.009210991 -0.001540489 -0.002406798 16 1 0.001185266 0.000439801 0.002837383 17 6 -0.009209962 0.001541150 -0.002406989 18 1 0.001185395 -0.000439475 0.002837514 19 8 0.011714221 0.000281039 -0.001120390 20 8 0.011712878 -0.000281113 -0.001119843 21 6 0.008371805 0.000000405 -0.003058637 22 1 0.000236111 -0.000000040 -0.000129253 23 1 0.000765997 0.000000032 -0.000606502 ------------------------------------------------------------------- Cartesian Forces: Max 0.036951612 RMS 0.009542320 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 = 0.000003682 at pt 19 Maximum DWI gradient std dev = 0.001831454 at pt 36 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 = 3.68922 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516915 0.774153 -0.808971 2 6 0 -0.516907 -0.774287 -0.808797 3 6 0 0.945725 -1.302941 -0.008344 4 6 0 0.945914 1.302953 -0.008565 5 1 0 -0.520890 -1.227893 -1.802850 6 1 0 -0.520871 1.227567 -1.803110 7 1 0 0.975531 2.395994 -0.032373 8 1 0 0.975263 -2.395991 -0.031902 9 6 0 0.813369 0.777198 1.440029 10 1 0 1.617766 1.168190 2.073021 11 1 0 -0.124548 1.171758 1.845853 12 6 0 0.813386 -0.776888 1.440177 13 1 0 -0.124442 -1.171390 1.846265 14 1 0 1.617923 -1.167736 2.073078 15 6 0 2.103677 0.671621 -0.731694 16 1 0 2.807909 1.268916 -1.307013 17 6 0 2.103578 -0.671889 -0.731594 18 1 0 2.807723 -1.269377 -1.306818 19 8 0 -1.756377 1.142332 -0.180440 20 8 0 -1.756390 -1.142333 -0.180201 21 6 0 -2.339833 0.000060 0.422237 22 1 0 -2.160715 0.000177 1.509157 23 1 0 -3.418934 0.000049 0.225633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548440 0.000000 3 C 2.663577 1.749140 0.000000 4 C 1.749328 2.663672 2.605895 0.000000 5 H 2.235173 1.092664 2.318802 3.431641 0.000000 6 H 1.092662 2.235195 3.431554 2.318950 2.455461 7 H 2.336850 3.588995 3.699133 1.093701 4.301909 8 H 3.588906 2.336677 1.093702 3.699134 2.595993 9 C 2.612980 3.038743 2.538165 1.546742 4.039418 10 H 3.608047 4.078593 3.300031 2.191471 5.033630 11 H 2.712957 3.314846 3.272257 2.145220 4.385025 12 C 3.038766 2.612962 1.546757 2.538141 3.535664 13 H 3.315034 2.713130 2.145259 3.272374 3.671022 14 H 4.078562 3.607977 2.191448 3.299869 4.427296 15 C 2.623735 2.994003 2.400622 1.503965 3.412313 16 H 3.398131 3.934120 3.430557 2.270275 4.190562 17 C 2.993995 2.623621 1.503976 2.400616 2.888695 18 H 3.934093 3.397985 2.270287 3.430551 3.365625 19 O 1.437662 2.367392 3.648332 2.712511 3.126757 20 O 2.367397 1.437675 2.712333 3.648470 2.041267 21 C 2.331978 2.331977 3.560632 3.560795 3.125289 22 H 2.945307 2.945303 3.694711 3.694841 3.894429 23 H 3.176690 3.176697 4.561006 4.561175 3.744496 6 7 8 9 10 6 H 0.000000 7 H 2.596140 0.000000 8 H 4.301833 4.791985 0.000000 9 C 3.535672 2.194257 3.501702 0.000000 10 H 4.427378 2.520447 4.188901 1.095722 0.000000 11 H 3.670846 2.497330 4.179041 1.095472 1.757064 12 C 4.039430 3.501696 2.194246 1.554086 2.197919 13 H 4.385212 4.179168 2.497301 2.200344 2.925806 14 H 5.033561 4.188766 2.520429 2.197914 2.335926 15 C 2.888816 2.176057 3.342644 2.528323 2.889483 16 H 3.365798 2.500524 4.291392 3.430191 3.584859 17 C 3.412303 3.342649 2.176049 2.912119 3.389361 18 H 4.190534 4.291397 2.500516 3.963721 4.333710 19 O 2.041273 3.009470 4.472544 3.059875 4.057535 20 O 3.126783 4.472695 3.009249 3.593523 4.669095 21 C 3.125310 4.115678 4.115479 3.403312 4.444345 22 H 3.894443 4.237014 4.236844 3.074689 3.994885 23 H 3.744512 5.011830 5.011617 4.471142 5.490514 11 12 13 14 15 11 H 0.000000 12 C 2.200344 0.000000 13 H 2.343148 1.095473 0.000000 14 H 2.925930 1.095721 1.757070 0.000000 15 C 3.443671 2.912053 3.873896 3.389090 0.000000 16 H 4.306891 3.963646 4.949438 4.333400 1.087978 17 C 3.873863 2.528282 3.443680 2.889275 1.343510 18 H 4.949413 3.430147 4.306870 3.584641 2.143344 19 O 2.601844 3.593533 3.481960 4.669117 3.927526 20 O 3.481784 3.059889 2.602049 4.057572 4.300545 21 C 2.882195 3.403328 2.882379 4.444418 4.639755 22 H 2.373171 3.074713 2.373313 3.995013 4.863875 23 H 3.853699 4.471161 3.853880 5.490601 5.645061 16 17 18 19 20 16 H 0.000000 17 C 2.143341 0.000000 18 H 2.538293 1.087978 0.000000 19 O 4.702967 4.300513 5.283567 0.000000 20 O 5.283621 3.927430 4.702822 2.284665 0.000000 21 C 5.576697 4.639692 5.576597 1.417189 1.417180 22 H 5.850447 4.863829 5.850373 2.079121 2.079120 23 H 6.537018 5.644991 6.536904 2.057621 2.057618 21 22 23 21 C 0.000000 22 H 1.101581 0.000000 23 H 1.096865 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): 1.9827947 1.0894651 1.0104904 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 662.4032827524 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) = -500.560254256 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= 9.94D-02 8.85D-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= 1.78D-02 2.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.14D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-06 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-09 4.38D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.72D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-15 3.53D-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 0.026582904 0.005092503 0.016698991 2 6 0.026570045 -0.005085736 0.016693428 3 6 -0.034223923 0.006904649 -0.012479820 4 6 -0.034243030 -0.006911206 -0.012487729 5 1 0.001389588 0.001064523 0.000705591 6 1 0.001389998 -0.001064341 0.000706174 7 1 -0.002231620 -0.000567122 -0.000735417 8 1 -0.002230095 0.000566646 -0.000734908 9 6 -0.001341953 -0.000247926 -0.001669603 10 1 0.001070004 0.000331913 -0.001988063 11 1 0.000580274 -0.000088612 0.001457633 12 6 -0.001345314 0.000246235 -0.001671505 13 1 0.000579780 0.000088868 0.001456241 14 1 0.001068507 -0.000332665 -0.001987392 15 6 -0.010014750 -0.001187722 -0.002028526 16 1 0.000984984 0.000417876 0.002804795 17 6 -0.010012769 0.001188443 -0.002028461 18 1 0.000985240 -0.000417456 0.002804914 19 8 0.012397220 0.000418214 -0.000810277 20 8 0.012395437 -0.000417735 -0.000810106 21 6 0.008608572 0.000000634 -0.003132602 22 1 0.000253010 -0.000000052 -0.000141253 23 1 0.000787890 0.000000068 -0.000622108 ------------------------------------------------------------------- Cartesian Forces: Max 0.034243030 RMS 0.008879250 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 = 0.000003905 at pt 19 Maximum DWI gradient std dev = 0.002015832 at pt 36 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 = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 3.95271 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503195 0.776543 -0.800395 2 6 0 -0.503194 -0.776673 -0.800224 3 6 0 0.927935 -1.299449 -0.014697 4 6 0 0.928114 1.299458 -0.014923 5 1 0 -0.511828 -1.221318 -1.798632 6 1 0 -0.511805 1.220993 -1.798888 7 1 0 0.961244 2.392632 -0.037049 8 1 0 0.960987 -2.392632 -0.036574 9 6 0 0.812601 0.777069 1.439037 10 1 0 1.624673 1.170224 2.060382 11 1 0 -0.120897 1.171320 1.855154 12 6 0 0.812616 -0.776760 1.439185 13 1 0 -0.120795 -1.170950 1.855557 14 1 0 1.624821 -1.169774 2.060444 15 6 0 2.098003 0.671020 -0.732659 16 1 0 2.814011 1.271828 -1.289420 17 6 0 2.097906 -0.671287 -0.732559 18 1 0 2.813828 -1.272286 -1.289225 19 8 0 -1.751195 1.142524 -0.180704 20 8 0 -1.751209 -1.142525 -0.180465 21 6 0 -2.335103 0.000060 0.420520 22 1 0 -2.159018 0.000177 1.508206 23 1 0 -3.413773 0.000049 0.221566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553216 0.000000 3 C 2.641060 1.714199 0.000000 4 C 1.714366 2.641147 2.598907 0.000000 5 H 2.233383 1.092979 2.293784 3.407251 0.000000 6 H 1.092977 2.233400 3.407172 2.293917 2.442311 7 H 2.310632 3.573725 3.692299 1.093900 4.281793 8 H 3.573642 2.310478 1.093901 3.692300 2.577985 9 C 2.597378 3.026503 2.537434 1.549269 4.028667 10 H 3.587039 4.062178 3.300103 2.192895 5.017579 11 H 2.711815 3.315397 3.271253 2.148030 4.384939 12 C 3.026520 2.597365 1.549282 2.537409 3.526364 13 H 3.315574 2.711983 2.148068 3.271363 3.675396 14 H 4.062142 3.586975 2.192869 3.299947 4.411393 15 C 2.604218 2.977685 2.401516 1.509542 3.395358 16 H 3.389441 3.929316 3.434191 2.276338 4.187634 17 C 2.977673 2.604113 1.509551 2.401510 2.872238 18 H 3.929286 3.389305 2.276346 3.434185 3.364829 19 O 1.440647 2.371630 3.628847 2.689016 3.121133 20 O 2.371640 1.440656 2.688851 3.628974 2.039789 21 C 2.334405 2.334399 3.539146 3.539298 3.121015 22 H 2.945188 2.945182 3.679340 3.679462 3.891075 23 H 3.181008 3.181009 4.538165 4.538322 3.740885 6 7 8 9 10 6 H 0.000000 7 H 2.578117 0.000000 8 H 4.281724 4.785264 0.000000 9 C 3.526369 2.193392 3.499493 0.000000 10 H 4.411471 2.516672 4.187081 1.095491 0.000000 11 H 3.675228 2.498613 4.177423 1.095448 1.757594 12 C 4.028675 3.499485 2.193382 1.553828 2.199106 13 H 4.385116 4.177544 2.498584 2.199885 2.927406 14 H 5.017507 4.186949 2.516652 2.199101 2.339998 15 C 2.872353 2.177163 3.341153 2.525820 2.876512 16 H 3.364996 2.501476 4.293203 3.419782 3.556125 17 C 3.395346 3.341158 2.177156 2.909565 3.378702 18 H 4.187605 4.293208 2.501465 3.955777 4.312749 19 O 2.039795 2.990106 4.458030 3.054532 4.052125 20 O 3.121159 4.458173 2.989896 3.588976 4.665489 21 C 3.121035 4.098740 4.098551 3.398405 4.442776 22 H 3.891089 4.224653 4.224490 3.072274 3.998779 23 H 3.740902 4.993206 4.993003 4.466344 5.489671 11 12 13 14 15 11 H 0.000000 12 C 2.199884 0.000000 13 H 2.342269 1.095449 0.000000 14 H 2.927524 1.095490 1.757599 0.000000 15 C 3.445373 2.909500 3.874890 3.378438 0.000000 16 H 4.302574 3.955702 4.946830 4.312445 1.087944 17 C 3.874861 2.525780 3.445379 2.876310 1.342308 18 H 4.946811 3.419739 4.302549 3.555914 2.144437 19 O 2.608336 3.588985 3.486649 4.665506 3.917051 20 O 3.486480 3.054546 2.608533 4.052159 4.290722 21 C 2.886647 3.398420 2.886824 4.442843 4.629518 22 H 2.376107 3.072297 2.376246 3.998899 4.857338 23 H 3.857916 4.466362 3.858091 5.489752 5.633863 16 17 18 19 20 16 H 0.000000 17 C 2.144435 0.000000 18 H 2.544114 1.087943 0.000000 19 O 4.699689 4.290691 5.282003 0.000000 20 O 5.282057 3.916957 4.699548 2.285049 0.000000 21 C 5.572671 4.629456 5.572574 1.416913 1.416904 22 H 5.845925 4.857293 5.845851 2.079349 2.079347 23 H 6.533437 5.633795 6.533325 2.056996 2.056994 21 22 23 21 C 0.000000 22 H 1.101847 0.000000 23 H 1.096864 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): 1.9885316 1.0968643 1.0160934 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 663.7084913431 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) = -500.565855363 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= 9.91D-02 8.48D-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 2.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-06 1.14D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-09 4.79D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-15 3.35D-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 0.023418359 0.003597727 0.014521748 2 6 0.023404630 -0.003591114 0.014515157 3 6 -0.030663609 0.005772814 -0.010648145 4 6 -0.030684667 -0.005780238 -0.010656794 5 1 0.001395900 0.000984937 0.000645724 6 1 0.001396456 -0.000984632 0.000646427 7 1 -0.002158228 -0.000480715 -0.000701012 8 1 -0.002156560 0.000480150 -0.000700432 9 6 -0.001461808 -0.000192362 -0.001910191 10 1 0.001000011 0.000275359 -0.001939569 11 1 0.000583428 -0.000059903 0.001387180 12 6 -0.001464660 0.000190498 -0.001911374 13 1 0.000582876 0.000060134 0.001385732 14 1 0.000998514 -0.000276037 -0.001938637 15 6 -0.010625120 -0.000868098 -0.001605214 16 1 0.000761384 0.000374086 0.002703675 17 6 -0.010621970 0.000868870 -0.001604801 18 1 0.000761810 -0.000373559 0.002703796 19 8 0.012879521 0.000513718 -0.000480332 20 8 0.012877225 -0.000512586 -0.000480624 21 6 0.008710788 0.000000898 -0.003152561 22 1 0.000267572 -0.000000059 -0.000151874 23 1 0.000798148 0.000000111 -0.000627879 ------------------------------------------------------------------- Cartesian Forces: Max 0.030684667 RMS 0.008013086 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 = 0.000004093 at pt 19 Maximum DWI gradient std dev = 0.002348395 at pt 36 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 = 0.26347 NET REACTION COORDINATE UP TO THIS POINT = 4.21618 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489940 0.778314 -0.792253 2 6 0 -0.489948 -0.778441 -0.792086 3 6 0 0.910383 -1.296289 -0.020604 4 6 0 0.910549 1.296292 -0.020835 5 1 0 -0.501906 -1.214555 -1.794478 6 1 0 -0.501880 1.214233 -1.794729 7 1 0 0.946007 2.389559 -0.041918 8 1 0 0.945763 -2.389564 -0.041439 9 6 0 0.811686 0.776959 1.437807 10 1 0 1.631852 1.172047 2.046797 11 1 0 -0.116849 1.171055 1.864968 12 6 0 0.811699 -0.776651 1.437954 13 1 0 -0.116750 -1.170683 1.865360 14 1 0 1.631988 -1.171602 2.046866 15 6 0 2.091328 0.670530 -0.733466 16 1 0 2.819223 1.274731 -1.270716 17 6 0 2.091233 -0.670796 -0.733366 18 1 0 2.819043 -1.275185 -1.270519 19 8 0 -1.745213 1.142773 -0.180845 20 8 0 -1.745228 -1.142774 -0.180606 21 6 0 -2.329777 0.000061 0.418600 22 1 0 -2.157018 0.000176 1.507071 23 1 0 -3.407956 0.000050 0.217000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556755 0.000000 3 C 2.619223 1.680559 0.000000 4 C 1.680701 2.619301 2.592581 0.000000 5 H 2.230723 1.093219 2.268893 3.383075 0.000000 6 H 1.093218 2.230736 3.383006 2.269006 2.428788 7 H 2.284963 3.558222 3.686082 1.094045 4.261168 8 H 3.558148 2.284831 1.094045 3.686082 2.559206 9 C 2.582130 3.014290 2.536742 1.551488 4.017377 10 H 3.566122 4.045453 3.299597 2.193357 5.000418 11 H 2.711875 3.316576 3.270837 2.151159 4.385311 12 C 3.014300 2.582124 1.551500 2.536717 3.516523 13 H 3.316740 2.712038 2.151195 3.270939 3.680311 14 H 4.045410 3.566067 2.193328 3.299449 4.394460 15 C 2.584186 2.960732 2.402328 1.514484 3.377004 16 H 3.380224 3.923673 3.437527 2.281601 4.183392 17 C 2.960717 2.584091 1.514489 2.402322 2.854121 18 H 3.923642 3.380100 2.281604 3.437522 3.362576 19 O 1.443038 2.374946 3.609278 2.665003 3.115545 20 O 2.374961 1.443044 2.664853 3.609393 2.038525 21 C 2.335989 2.335979 3.517394 3.517532 3.116748 22 H 2.944748 2.944740 3.663818 3.663929 3.887826 23 H 3.184196 3.184192 4.514976 4.515119 3.737170 6 7 8 9 10 6 H 0.000000 7 H 2.559319 0.000000 8 H 4.261108 4.779123 0.000000 9 C 3.516525 2.192739 3.497572 0.000000 10 H 4.394531 2.513056 4.185273 1.095279 0.000000 11 H 3.680149 2.500126 4.176307 1.095425 1.758129 12 C 4.017380 3.497563 2.192730 1.553610 2.200173 13 H 4.385476 4.176420 2.500098 2.199569 2.928978 14 H 5.000345 4.185147 2.513037 2.200168 2.343648 15 C 2.854228 2.178316 3.339969 2.522545 2.862254 16 H 3.362733 2.502343 4.295117 3.407943 3.525093 17 C 3.376990 3.339972 2.178308 2.906411 3.366958 18 H 4.183363 4.295122 2.502330 3.946620 4.289866 19 O 2.038530 2.969249 4.442768 3.048210 4.045715 20 O 3.115572 4.442899 2.969054 3.583635 4.660942 21 C 3.116769 4.080753 4.080576 3.392808 4.440617 22 H 3.887840 4.211565 4.211412 3.069428 4.002514 23 H 3.737188 4.973308 4.973119 4.460867 5.488297 11 12 13 14 15 11 H 0.000000 12 C 2.199569 0.000000 13 H 2.341738 1.095425 0.000000 14 H 2.929088 1.095278 1.758133 0.000000 15 C 3.446510 2.906346 3.875509 3.366702 0.000000 16 H 4.296950 3.946544 4.943173 4.289571 1.087901 17 C 3.875484 2.522507 3.446513 2.862062 1.341326 18 H 4.943160 3.407902 4.296923 3.524894 2.145647 19 O 2.614903 3.583643 3.491550 4.660956 3.904798 20 O 3.491388 3.048222 2.615090 4.045745 4.279355 21 C 2.891411 3.392822 2.891581 4.440679 4.617678 22 H 2.379356 3.069449 2.379490 4.002625 4.849517 23 H 3.862440 4.460884 3.862608 5.488371 5.620948 16 17 18 19 20 16 H 0.000000 17 C 2.145645 0.000000 18 H 2.549917 1.087901 0.000000 19 O 4.694604 4.279326 5.278858 0.000000 20 O 5.278909 3.904707 4.694466 2.285547 0.000000 21 C 5.566936 4.617619 5.566842 1.416630 1.416621 22 H 5.839825 4.849474 5.839755 2.079464 2.079461 23 H 6.528083 5.620882 6.527975 2.056408 2.056405 21 22 23 21 C 0.000000 22 H 1.102096 0.000000 23 H 1.096865 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): 1.9943166 1.1048692 1.0221505 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 665.1294655230 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) = -500.570840328 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= 9.92D-02 8.10D-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= 1.88D-02 2.54D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.17D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-06 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-09 5.49D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-15 2.96D-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 0.019542447 0.002120890 0.011843533 2 6 0.019529125 -0.002114993 0.011836612 3 6 -0.026292700 0.004421040 -0.008469753 4 6 -0.026314409 -0.004428894 -0.008478424 5 1 0.001318251 0.000889739 0.000539280 6 1 0.001318889 -0.000889346 0.000540041 7 1 -0.002009219 -0.000373399 -0.000630777 8 1 -0.002007461 0.000372777 -0.000630154 9 6 -0.001510943 -0.000125850 -0.002035669 10 1 0.000902298 0.000203060 -0.001824460 11 1 0.000573500 -0.000029771 0.001279468 12 6 -0.001513244 0.000123815 -0.002036084 13 1 0.000572880 0.000029980 0.001278005 14 1 0.000900843 -0.000203662 -0.001823274 15 6 -0.010959727 -0.000581816 -0.001138561 16 1 0.000521651 0.000305473 0.002521282 17 6 -0.010955280 0.000582652 -0.001137712 18 1 0.000522280 -0.000304833 0.002521421 19 8 0.013078095 0.000560778 -0.000136727 20 8 0.013075250 -0.000558924 -0.000137549 21 6 0.008636356 0.000001186 -0.003100577 22 1 0.000278268 -0.000000058 -0.000159738 23 1 0.000792850 0.000000157 -0.000620182 ------------------------------------------------------------------- Cartesian Forces: Max 0.026314409 RMS 0.006961561 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 = 0.000004160 at pt 19 Maximum DWI gradient std dev = 0.002894004 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26343 NET REACTION COORDINATE UP TO THIS POINT = 4.47961 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477401 0.779375 -0.784798 2 6 0 -0.477418 -0.779498 -0.784636 3 6 0 0.893201 -1.293614 -0.025874 4 6 0 0.893351 1.293612 -0.026111 5 1 0 -0.491310 -1.207530 -1.790677 6 1 0 -0.491278 1.207211 -1.790921 7 1 0 0.929782 2.386941 -0.046858 8 1 0 0.929553 -2.386951 -0.046373 9 6 0 0.810609 0.776879 1.436325 10 1 0 1.639348 1.173521 2.032216 11 1 0 -0.112307 1.171017 1.875399 12 6 0 0.810621 -0.776572 1.436472 13 1 0 -0.112214 -1.170643 1.875779 14 1 0 1.639471 -1.173080 2.032296 15 6 0 2.083383 0.670144 -0.734058 16 1 0 2.823323 1.277496 -1.250800 17 6 0 2.083292 -0.670410 -0.733957 18 1 0 2.823149 -1.277944 -1.250602 19 8 0 -1.738193 1.143077 -0.180821 20 8 0 -1.738210 -1.143076 -0.180583 21 6 0 -2.323667 0.000062 0.416421 22 1 0 -2.154602 0.000176 1.505699 23 1 0 -3.401274 0.000052 0.211788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558873 0.000000 3 C 2.598422 1.648827 0.000000 4 C 1.648941 2.598490 2.587226 0.000000 5 H 2.227056 1.093400 2.244730 3.359567 0.000000 6 H 1.093399 2.227065 3.359509 2.244820 2.414741 7 H 2.260307 3.542720 3.680797 1.094133 4.240358 8 H 3.542656 2.260200 1.094133 3.680797 2.540174 9 C 2.567559 3.002330 2.536097 1.553248 4.005798 10 H 3.545637 4.028602 3.298367 2.192634 4.982331 11 H 2.713545 3.318674 3.271130 2.154558 4.386484 12 C 3.002334 2.567561 1.553257 2.536071 3.506457 13 H 3.318825 2.713701 2.154591 3.271223 3.686187 14 H 4.028554 3.545593 2.192604 3.298228 4.376819 15 C 2.563615 2.943081 2.403000 1.518578 3.357254 16 H 3.370469 3.917068 3.440410 2.285807 4.177752 17 C 2.943062 2.563533 1.518579 2.402996 2.834384 18 H 3.917035 3.370358 2.285805 3.440407 3.358911 19 O 1.444528 2.377065 3.589666 2.640382 3.109936 20 O 2.377085 1.444529 2.640249 3.589766 2.037478 21 C 2.336440 2.336426 3.495348 3.495470 3.112409 22 H 2.943896 2.943887 3.648110 3.648209 3.884738 23 H 3.185838 3.185827 4.491388 4.491514 3.733097 6 7 8 9 10 6 H 0.000000 7 H 2.540262 0.000000 8 H 4.240308 4.773893 0.000000 9 C 3.506453 2.192335 3.496050 0.000000 10 H 4.376880 2.509665 4.183456 1.095089 0.000000 11 H 3.686033 2.501899 4.175861 1.095402 1.758662 12 C 4.005797 3.496039 2.192327 1.553451 2.201037 13 H 4.386635 4.175966 2.501870 2.199446 2.930451 14 H 4.982256 4.183335 2.509648 2.201031 2.346601 15 C 2.834481 2.179548 3.339172 2.518315 2.846546 16 H 3.359055 2.503166 4.297113 3.394447 3.491533 17 C 3.357239 3.339175 2.179541 2.902497 3.353935 18 H 4.177723 4.297118 2.503152 3.936012 4.264734 19 O 2.037482 2.946733 4.426741 3.040666 4.038098 20 O 3.109965 4.426860 2.946556 3.577302 4.655211 21 C 3.112429 4.061620 4.061459 3.386345 4.437712 22 H 3.884750 4.197679 4.197537 3.066032 4.005997 23 H 3.733116 4.951988 4.951817 4.454538 5.486242 11 12 13 14 15 11 H 0.000000 12 C 2.199444 0.000000 13 H 2.341659 1.095402 0.000000 14 H 2.930552 1.095088 1.758665 0.000000 15 C 3.446911 2.902433 3.875615 3.353692 0.000000 16 H 4.289800 3.935936 4.938244 4.264451 1.087846 17 C 3.875597 2.518278 3.446911 2.846367 1.340555 18 H 4.938238 3.394409 4.289770 3.491347 2.146886 19 O 2.621512 3.577309 3.496671 4.655221 3.890267 20 O 3.496519 3.040679 2.621687 4.038126 4.265991 21 C 2.896527 3.386359 2.896688 4.437767 4.603771 22 H 2.382963 3.066052 2.383091 4.006098 4.840029 23 H 3.867307 4.454554 3.867468 5.486310 5.605811 16 17 18 19 20 16 H 0.000000 17 C 2.146884 0.000000 18 H 2.555440 1.087845 0.000000 19 O 4.687254 4.265963 5.273672 0.000000 20 O 5.273719 3.890182 4.687123 2.286153 0.000000 21 C 5.559044 4.603715 5.558955 1.416319 1.416311 22 H 5.831772 4.839988 5.831705 2.079415 2.079412 23 H 6.520478 5.605749 6.520376 2.055842 2.055840 21 22 23 21 C 0.000000 22 H 1.102320 0.000000 23 H 1.096864 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): 2.0000404 1.1136249 1.0287843 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 666.6813720292 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) = -500.575091811 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= 9.96D-02 7.75D-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= 1.92D-02 2.40D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.18D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-06 1.22D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-09 5.85D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.015103233 0.000785125 0.008741405 2 6 0.015091961 -0.000780639 0.008735104 3 6 -0.021245796 0.002920521 -0.006067258 4 6 -0.021266360 -0.002928161 -0.006075027 5 1 0.001155669 0.000770010 0.000392294 6 1 0.001156292 -0.000769600 0.000393018 7 1 -0.001777024 -0.000251305 -0.000522578 8 1 -0.001775275 0.000250682 -0.000521967 9 6 -0.001472933 -0.000051651 -0.002002909 10 1 0.000774280 0.000118177 -0.001631418 11 1 0.000545896 -0.000001108 0.001130930 12 6 -0.001474716 0.000049460 -0.002002591 13 1 0.000545205 0.000001297 0.001129519 14 1 0.000772921 -0.000118714 -0.001630031 15 6 -0.010905121 -0.000331283 -0.000635282 16 1 0.000275976 0.000210597 0.002242048 17 6 -0.010899411 0.000332229 -0.000633928 18 1 0.000276813 -0.000209849 0.002242227 19 8 0.012874008 0.000554913 0.000211876 20 8 0.012870649 -0.000552330 0.000210501 21 6 0.008324855 0.000001471 -0.002949638 22 1 0.000282615 -0.000000045 -0.000162632 23 1 0.000766262 0.000000201 -0.000593664 ------------------------------------------------------------------- Cartesian Forces: Max 0.021266360 RMS 0.005770584 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 = 0.000003969 at pt 28 Maximum DWI gradient std dev = 0.003748802 at pt 36 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 = 0.26335 NET REACTION COORDINATE UP TO THIS POINT = 4.74296 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465976 0.779633 -0.778467 2 6 0 -0.466001 -0.779753 -0.778310 3 6 0 0.876634 -1.291656 -0.030238 4 6 0 0.876766 1.291648 -0.030482 5 1 0 -0.480360 -1.200276 -1.787661 6 1 0 -0.480322 1.199961 -1.787898 7 1 0 0.912644 2.385023 -0.051623 8 1 0 0.912433 -2.385039 -0.051133 9 6 0 0.809354 0.776842 1.434605 10 1 0 1.647163 1.174435 2.016725 11 1 0 -0.107182 1.171274 1.886536 12 6 0 0.809364 -0.776537 1.434753 13 1 0 -0.107095 -1.170897 1.886901 14 1 0 1.647272 -1.173999 2.016820 15 6 0 2.073822 0.669866 -0.734327 16 1 0 2.825934 1.279868 -1.229773 17 6 0 2.073737 -0.670131 -0.734224 18 1 0 2.825770 -1.280309 -1.229573 19 8 0 -1.729823 1.143431 -0.180559 20 8 0 -1.729842 -1.143428 -0.180322 21 6 0 -2.316520 0.000063 0.413917 22 1 0 -2.151613 0.000176 1.504021 23 1 0 -3.393446 0.000054 0.205754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559387 0.000000 3 C 2.579280 1.619976 0.000000 4 C 1.620060 2.579336 2.583304 0.000000 5 H 2.222323 1.093543 2.222233 3.337537 0.000000 6 H 1.093542 2.222328 3.337492 2.222298 2.400237 7 H 2.237447 3.527682 3.676918 1.094168 4.220030 8 H 3.527630 2.237366 1.094168 3.676918 2.521719 9 C 2.554243 2.991072 2.535543 1.554365 3.994416 10 H 3.526233 4.012048 3.296268 2.190504 4.963765 11 H 2.717416 3.322147 3.272299 2.158148 4.388990 12 C 2.991070 2.554254 1.554372 2.535517 3.496698 13 H 3.322280 2.717564 2.158177 3.272380 3.693588 14 H 4.011997 3.526202 2.190473 3.296140 4.359081 15 C 2.542552 2.924728 2.403450 1.521497 3.336284 16 H 3.360146 3.909309 3.442586 2.288601 4.170604 17 C 2.924707 2.542485 1.521495 2.403449 2.813218 18 H 3.909277 3.360053 2.288595 3.442586 3.353859 19 O 1.444697 2.377643 3.570135 2.615110 3.104335 20 O 2.377667 1.444695 2.614998 3.570218 2.036658 21 C 2.335385 2.335367 3.473045 3.473148 3.107932 22 H 2.942563 2.942552 3.632225 3.632311 3.881925 23 H 3.185360 3.185344 4.467414 4.467520 3.728346 6 7 8 9 10 6 H 0.000000 7 H 2.521781 0.000000 8 H 4.219994 4.770062 0.000000 9 C 3.496687 2.192211 3.495073 0.000000 10 H 4.359129 2.506613 4.181592 1.094928 0.000000 11 H 3.693443 2.503935 4.176306 1.095379 1.759171 12 C 3.994411 3.495060 2.192204 1.553379 2.201565 13 H 4.389125 4.176399 2.503907 2.199577 2.931699 14 H 4.963690 4.181479 2.506598 2.201559 2.348434 15 C 2.813302 2.180867 3.338866 2.512885 2.829296 16 H 3.353986 2.504013 4.299096 3.379134 3.455484 17 C 3.336269 3.338869 2.180860 2.897622 3.339477 18 H 4.170577 4.299101 2.503999 3.923729 4.237137 19 O 2.036660 2.922466 4.410030 3.031594 4.029026 20 O 3.104364 4.410132 2.922311 3.569726 4.647975 21 C 3.107953 4.041319 4.041178 3.378798 4.433838 22 H 3.881937 4.182965 4.182837 3.061920 4.009045 23 H 3.728367 4.929172 4.929022 4.447134 5.483295 11 12 13 14 15 11 H 0.000000 12 C 2.199575 0.000000 13 H 2.342171 1.095379 0.000000 14 H 2.931789 1.094928 1.759174 0.000000 15 C 3.446318 2.897558 3.875003 3.339250 0.000000 16 H 4.280928 3.923654 4.931792 4.236871 1.087769 17 C 3.874991 2.512851 3.446316 2.829134 1.339997 18 H 4.931795 3.379099 4.280897 3.455319 2.147993 19 O 2.628045 3.569732 3.501964 4.647981 3.872808 20 O 3.501824 3.031608 2.628207 4.029053 4.250038 21 C 2.901985 3.378811 2.902135 4.433888 4.587179 22 H 2.386941 3.061938 2.387061 4.009136 4.828353 23 H 3.872508 4.447151 3.872659 5.483357 5.587793 16 17 18 19 20 16 H 0.000000 17 C 2.147991 0.000000 18 H 2.560177 1.087769 0.000000 19 O 4.677006 4.250014 5.265774 0.000000 20 O 5.265815 3.872729 4.676887 2.286859 0.000000 21 C 5.548374 4.587128 5.548294 1.415947 1.415939 22 H 5.821273 4.828316 5.821213 2.079123 2.079119 23 H 6.509943 5.587736 6.509850 2.055284 2.055282 21 22 23 21 C 0.000000 22 H 1.102507 0.000000 23 H 1.096860 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): 2.0054724 1.1232982 1.0361421 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 668.3738669341 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) = -500.578530174 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= 1.00D-01 7.47D-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= 1.96D-02 2.44D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-04 2.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-06 1.20D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-09 5.86D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.60D-16 3.09D-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 0.010448597 -0.000222811 0.005420559 2 6 0.010440964 0.000225234 0.005415888 3 6 -0.015835491 0.001419855 -0.003678313 4 6 -0.015852922 -0.001426507 -0.003684285 5 1 0.000916583 0.000615712 0.000220080 6 1 0.000917075 -0.000615391 0.000220649 7 1 -0.001461128 -0.000127362 -0.000380367 8 1 -0.001459532 0.000126805 -0.000379849 9 6 -0.001341953 0.000022590 -0.001766197 10 1 0.000615177 0.000029698 -0.001354254 11 1 0.000494332 0.000021344 0.000940515 12 6 -0.001343362 -0.000024893 -0.001765313 13 1 0.000493576 -0.000021174 0.000939247 14 1 0.000613987 -0.000030193 -0.001352780 15 6 -0.010308993 -0.000125515 -0.000119795 16 1 0.000041424 0.000093998 0.001851356 17 6 -0.010302337 0.000126664 -0.000117921 18 1 0.000042424 -0.000093175 0.001851595 19 8 0.012101573 0.000497855 0.000550030 20 8 0.012097851 -0.000494652 0.000548164 21 6 0.007695098 0.000001703 -0.002660967 22 1 0.000276534 -0.000000017 -0.000157050 23 1 0.000710524 0.000000232 -0.000540992 ------------------------------------------------------------------- Cartesian Forces: Max 0.015852922 RMS 0.004527408 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 = 0.000003364 at pt 28 Maximum DWI gradient std dev = 0.004997645 at pt 36 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 = 0.26318 NET REACTION COORDINATE UP TO THIS POINT = 5.00614 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456224 0.779097 -0.773974 2 6 0 -0.456256 -0.779216 -0.773821 3 6 0 0.861102 -1.290722 -0.033369 4 6 0 0.861217 1.290706 -0.033619 5 1 0 -0.469670 -1.193131 -1.786060 6 1 0 -0.469626 1.192819 -1.786291 7 1 0 0.894992 2.384121 -0.055760 8 1 0 0.894801 -2.384144 -0.055264 9 6 0 0.807900 0.776866 1.432745 10 1 0 1.655138 1.174512 2.000777 11 1 0 -0.101484 1.171888 1.898342 12 6 0 0.807909 -0.776565 1.432894 13 1 0 -0.101407 -1.171509 1.898691 14 1 0 1.655230 -1.174083 2.000890 15 6 0 2.062311 0.669699 -0.734093 16 1 0 2.826434 1.281395 -1.208366 17 6 0 2.062233 -0.669962 -0.733987 18 1 0 2.826285 -1.281824 -1.208162 19 8 0 -1.719787 1.143831 -0.179931 20 8 0 -1.719810 -1.143825 -0.179696 21 6 0 -2.308066 0.000065 0.411060 22 1 0 -2.147856 0.000176 1.501997 23 1 0 -3.384181 0.000057 0.198768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558313 0.000000 3 C 2.562810 1.595412 0.000000 4 C 1.595468 2.562852 2.581428 0.000000 5 H 2.216795 1.093678 2.202817 3.318396 0.000000 6 H 1.093678 2.216798 3.318365 2.202858 2.385950 7 H 2.217593 3.513998 3.675068 1.094161 4.201544 8 H 3.513959 2.217538 1.094161 3.675068 2.505184 9 C 2.543152 2.981344 2.535201 1.554702 3.984191 10 H 3.509051 3.996677 3.293269 2.186910 4.945773 11 H 2.724224 3.327631 3.274528 2.161801 4.393597 12 C 2.981339 2.543170 1.554708 2.535175 3.488180 13 H 3.327746 2.724359 2.161826 3.274595 3.703170 14 H 3.996626 3.509033 2.186882 3.293155 4.342413 15 C 2.521225 2.905875 2.403573 1.522807 3.314769 16 H 3.349156 3.900128 3.443680 2.289584 4.161887 17 C 2.905856 2.521173 1.522802 2.403576 2.791253 18 H 3.900100 3.349081 2.289576 3.443684 3.347409 19 O 1.443090 2.376410 3.550988 2.589317 3.099005 20 O 2.376435 1.443085 2.589227 3.551054 2.036096 21 C 2.332491 2.332471 3.450692 3.450775 3.103346 22 H 2.940813 2.940801 3.616296 3.616366 3.879640 23 H 3.182147 3.182128 4.443245 4.443330 3.722581 6 7 8 9 10 6 H 0.000000 7 H 2.505219 0.000000 8 H 4.201522 4.768266 0.000000 9 C 3.488163 2.192374 3.494812 0.000000 10 H 4.342446 2.504061 4.179648 1.094804 0.000000 11 H 3.703038 2.506191 4.177862 1.095355 1.759608 12 C 3.984184 3.494798 2.192368 1.553431 2.201588 13 H 4.393714 4.177942 2.506163 2.200025 2.932522 14 H 4.945703 4.179545 2.504050 2.201581 2.348596 15 C 2.791323 2.182204 3.339139 2.506036 2.810718 16 H 3.347515 2.504989 4.300818 3.362216 3.417887 17 C 3.314756 3.339142 2.182198 2.891608 3.323665 18 H 4.161865 4.300823 2.504978 3.909792 4.207429 19 O 2.036097 2.896690 4.392974 3.020694 4.018277 20 O 3.099034 4.393058 2.896561 3.560665 4.638903 21 C 3.103365 4.020103 4.019984 3.369941 4.428714 22 H 3.879651 4.167581 4.167470 3.056883 4.011310 23 H 3.722602 4.905086 4.904960 4.438431 5.479171 11 12 13 14 15 11 H 0.000000 12 C 2.200024 0.000000 13 H 2.343397 1.095355 0.000000 14 H 2.932600 1.094803 1.759609 0.000000 15 C 3.444404 2.891545 3.873405 3.323458 0.000000 16 H 4.270401 3.909718 4.923697 4.207186 1.087654 17 C 3.873402 2.506007 3.444399 2.810577 1.339661 18 H 4.923708 3.362188 4.270372 3.417746 2.148683 19 O 2.634182 3.560670 3.507225 4.638906 3.851774 20 O 3.507100 3.020710 2.634329 4.018304 4.230918 21 C 2.907608 3.369955 2.907744 4.428758 4.567273 22 H 2.391159 3.056901 2.391269 4.011389 4.813924 23 H 3.877865 4.438448 3.878004 5.479226 5.566230 16 17 18 19 20 16 H 0.000000 17 C 2.148682 0.000000 18 H 2.563220 1.087654 0.000000 19 O 4.663124 4.230899 5.254315 0.000000 20 O 5.254349 3.851706 4.663021 2.287656 0.000000 21 C 5.534206 4.567230 5.534138 1.415465 1.415459 22 H 5.807853 4.813893 5.807802 2.078479 2.078474 23 H 6.495659 5.566182 6.495579 2.054711 2.054709 21 22 23 21 C 0.000000 22 H 1.102638 0.000000 23 H 1.096855 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): 2.0101475 1.1339983 1.0443428 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 670.1912581435 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) = -500.581140658 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= 1.01D-01 7.62D-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 2.47D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-06 1.07D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-09 5.73D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.99D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.006198083 -0.000690190 0.002295652 2 6 0.006194733 0.000690314 0.002293243 3 6 -0.010620542 0.000170132 -0.001672566 4 6 -0.010633393 -0.000175141 -0.001676350 5 1 0.000629854 0.000422985 0.000053075 6 1 0.000630118 -0.000422872 0.000053395 7 1 -0.001080302 -0.000023282 -0.000221984 8 1 -0.001079014 0.000022854 -0.000221642 9 6 -0.001144562 0.000080797 -0.001306185 10 1 0.000430643 -0.000043326 -0.001005473 11 1 0.000411333 0.000031205 0.000714796 12 6 -0.001145850 -0.000083140 -0.001305055 13 1 0.000410539 -0.000031063 0.000713771 14 1 0.000429693 0.000042843 -0.001004089 15 6 -0.009001458 0.000015693 0.000340162 16 1 -0.000151496 -0.000024019 0.001350428 17 6 -0.008994580 -0.000014220 0.000342469 18 1 -0.000150455 0.000024849 0.001350742 19 8 0.010569219 0.000405201 0.000844743 20 8 0.010565454 -0.000401675 0.000842581 21 6 0.006660698 0.000001797 -0.002189456 22 1 0.000254325 0.000000021 -0.000138206 23 1 0.000616959 0.000000238 -0.000454052 ------------------------------------------------------------------- Cartesian Forces: Max 0.010633393 RMS 0.003349160 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 = 0.000002356 at pt 33 Maximum DWI gradient std dev = 0.006524354 at pt 36 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 = 0.26292 NET REACTION COORDINATE UP TO THIS POINT = 5.26906 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448644 0.778074 -0.772245 2 6 0 -0.448679 -0.778193 -0.772095 3 6 0 0.847136 -1.291068 -0.035049 4 6 0 0.847233 1.291046 -0.035304 5 1 0 -0.460213 -1.187033 -1.786596 6 1 0 -0.460167 1.186721 -1.786823 7 1 0 0.877782 2.384503 -0.058622 8 1 0 0.877613 -2.384533 -0.058121 9 6 0 0.806169 0.776961 1.431014 10 1 0 1.662739 1.173581 1.985441 11 1 0 -0.095563 1.172840 1.910478 12 6 0 0.806176 -0.776663 1.431165 13 1 0 -0.095498 -1.172457 1.910808 14 1 0 1.662812 -1.173160 1.985577 15 6 0 2.048841 0.669635 -0.733140 16 1 0 2.823967 1.281470 -1.188589 17 6 0 2.048774 -0.669895 -0.733030 18 1 0 2.823839 -1.281885 -1.188378 19 8 0 -1.707998 1.144276 -0.178736 20 8 0 -1.708026 -1.144266 -0.178503 21 6 0 -2.298164 0.000068 0.407968 22 1 0 -2.143157 0.000177 1.499719 23 1 0 -3.373345 0.000062 0.190976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556267 0.000000 3 C 2.550265 1.576519 0.000000 4 C 1.576553 2.550294 2.582114 0.000000 5 H 2.211490 1.093844 2.188127 3.304136 0.000000 6 H 1.093844 2.211491 3.304118 2.188149 2.373754 7 H 2.202108 3.503026 3.675775 1.094132 4.187122 8 H 3.503000 2.202075 1.094132 3.675775 2.492269 9 C 2.535529 2.974363 2.535303 1.554367 3.976683 10 H 3.495597 3.983907 3.289694 2.182260 4.930283 11 H 2.734504 3.335779 3.277896 2.165387 4.401173 12 C 2.974356 2.535551 1.554373 2.535279 3.482259 13 H 3.335875 2.734621 2.165407 3.277948 3.715377 14 H 3.983860 3.495590 2.182238 3.289595 4.328593 15 C 2.500144 2.887097 2.403286 1.522166 3.294289 16 H 3.337175 3.889202 3.443323 2.288589 4.151742 17 C 2.887083 2.500105 1.522159 2.403293 2.769919 18 H 3.889182 3.337120 2.288582 3.443331 3.339439 19 O 1.439560 2.373573 3.532741 2.563459 3.094703 20 O 2.373597 1.439554 2.563392 3.532789 2.035885 21 C 2.327858 2.327839 3.428733 3.428795 3.098933 22 H 2.939102 2.939091 3.600650 3.600704 3.878355 23 H 3.176000 3.175982 4.419340 4.419402 3.715686 6 7 8 9 10 6 H 0.000000 7 H 2.492282 0.000000 8 H 4.187113 4.769035 0.000000 9 C 3.482239 2.192792 3.495378 0.000000 10 H 4.328612 2.502136 4.177648 1.094718 0.000000 11 H 3.715262 2.508562 4.180592 1.095320 1.759899 12 C 3.976676 3.495363 2.192788 1.553624 2.200994 13 H 4.401271 4.180658 2.508536 2.200781 2.932722 14 H 4.930221 4.177557 2.502132 2.200988 2.346740 15 C 2.769973 2.183374 3.339965 2.497862 2.791723 16 H 3.339521 2.506221 4.301840 3.344900 3.381503 17 C 3.294281 3.339970 2.183370 2.884536 3.307191 18 H 4.151728 4.301846 2.506214 3.895003 4.177391 19 O 2.035886 2.870340 4.376348 3.007865 4.005795 20 O 3.094729 4.376413 2.870240 3.550047 4.627864 21 C 3.098950 3.998734 3.998639 3.359623 4.422025 22 H 3.878364 4.152050 4.151958 3.050679 4.012188 23 H 3.715704 4.880568 4.880469 4.428274 5.473518 11 12 13 14 15 11 H 0.000000 12 C 2.200781 0.000000 13 H 2.345297 1.095320 0.000000 14 H 2.932786 1.094718 1.759899 0.000000 15 C 3.440988 2.884477 3.870653 3.307012 0.000000 16 H 4.259070 3.894934 4.914398 4.177179 1.087473 17 C 3.870658 2.497838 3.440982 2.791607 1.339530 18 H 4.914417 3.344880 4.259044 3.381390 2.148556 19 O 2.639239 3.550051 3.511924 4.627864 3.827074 20 O 3.511817 3.007885 2.639368 4.005824 4.208552 21 C 2.912796 3.359638 2.912916 4.422063 4.543886 22 H 2.395101 3.050696 2.395198 4.012254 4.796528 23 H 3.882777 4.428292 3.882899 5.473566 5.540977 16 17 18 19 20 16 H 0.000000 17 C 2.148554 0.000000 18 H 2.563355 1.087473 0.000000 19 O 4.645142 4.208539 5.238624 0.000000 20 O 5.238648 3.827019 4.645060 2.288543 0.000000 21 C 5.516087 4.543853 5.516034 1.414825 1.414819 22 H 5.791463 4.796505 5.791425 2.077387 2.077383 23 H 6.477028 5.540939 6.476966 2.054092 2.054091 21 22 23 21 C 0.000000 22 H 1.102699 0.000000 23 H 1.096860 1.796154 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): 2.0132951 1.1456038 1.0533499 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 672.0604188573 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= 0.000258 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) = -500.582982941 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= 1.02D-01 7.74D-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 2.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.22D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-06 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-09 5.54D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.44D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.003072104 -0.000567213 -0.000023859 2 6 0.003071920 0.000565631 -0.000024235 3 6 -0.006270909 -0.000539017 -0.000414754 4 6 -0.006279078 0.000535842 -0.000416833 5 1 0.000352904 0.000213142 -0.000064795 6 1 0.000352939 -0.000213272 -0.000064726 7 1 -0.000686302 0.000036416 -0.000084836 8 1 -0.000685399 -0.000036692 -0.000084690 9 6 -0.000963179 0.000101952 -0.000702016 10 1 0.000238485 -0.000075396 -0.000633657 11 1 0.000292570 0.000024804 0.000474004 12 6 -0.000964584 -0.000104229 -0.000701000 13 1 0.000291791 -0.000024712 0.000473283 14 1 0.000237811 0.000074911 -0.000632539 15 6 -0.006900835 0.000070464 0.000608819 16 1 -0.000257426 -0.000100009 0.000789411 17 6 -0.006894832 -0.000068620 0.000611325 18 1 -0.000256530 0.000100745 0.000789792 19 8 0.008183677 0.000307744 0.001025552 20 8 0.008180338 -0.000304417 0.001023450 21 6 0.005190885 0.000001664 -0.001516181 22 1 0.000212037 0.000000053 -0.000102433 23 1 0.000481611 0.000000210 -0.000329083 ------------------------------------------------------------------- Cartesian Forces: Max 0.008183677 RMS 0.002309524 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 = 0.000001320 at pt 33 Maximum DWI gradient std dev = 0.007742284 at pt 36 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 = 0.26267 NET REACTION COORDINATE UP TO THIS POINT = 5.53173 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443113 0.777222 -0.773958 2 6 0 -0.443147 -0.777347 -0.773807 3 6 0 0.835038 -1.292612 -0.035464 4 6 0 0.835118 1.292583 -0.035722 5 1 0 -0.452900 -1.183428 -1.789667 6 1 0 -0.452856 1.183109 -1.789895 7 1 0 0.862262 2.386085 -0.059756 8 1 0 0.862115 -2.386120 -0.059253 9 6 0 0.803769 0.777108 1.429830 10 1 0 1.668801 1.171892 1.972198 11 1 0 -0.090488 1.173962 1.922174 12 6 0 0.803772 -0.776817 1.429984 13 1 0 -0.090441 -1.173576 1.922484 14 1 0 1.668852 -1.171483 1.972360 15 6 0 2.034122 0.669637 -0.731425 16 1 0 2.817746 1.279792 -1.173811 17 6 0 2.034069 -0.669892 -0.731310 18 1 0 2.817642 -1.280189 -1.173589 19 8 0 -1.694812 1.144799 -0.176713 20 8 0 -1.694845 -1.144783 -0.176484 21 6 0 -2.286896 0.000072 0.405088 22 1 0 -2.137320 0.000178 1.497589 23 1 0 -3.361108 0.000067 0.183165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554569 0.000000 3 C 2.542294 1.563460 0.000000 4 C 1.563478 2.542311 2.585196 0.000000 5 H 2.208147 1.094060 2.178976 3.296354 0.000000 6 H 1.094060 2.208148 3.296346 2.178987 2.366537 7 H 2.191467 3.495892 3.678878 1.094102 4.178955 8 H 3.495878 2.191449 1.094102 3.678878 2.483962 9 C 2.532074 2.971052 2.536100 1.553879 3.973422 10 H 3.486734 3.974972 3.286282 2.177461 4.919429 11 H 2.747885 3.346683 3.282214 2.168911 4.412074 12 C 2.971047 2.532095 1.553885 2.536079 3.480045 13 H 3.346758 2.747979 2.168926 3.282251 3.729818 14 H 3.974935 3.486734 2.177446 3.286203 4.319123 15 C 2.479935 2.869220 2.402621 1.519762 3.277042 16 H 3.323501 3.876241 3.441545 2.286093 4.140514 17 C 2.869214 2.479910 1.519756 2.402631 2.751155 18 H 3.876232 3.323465 2.286089 3.441555 3.329469 19 O 1.434769 2.370196 3.515830 2.538161 3.092669 20 O 2.370213 1.434765 2.538119 3.515861 2.036241 21 C 2.322422 2.322409 3.407578 3.407619 3.095345 22 H 2.938377 2.938368 3.585592 3.585630 3.878692 23 H 3.167767 3.167754 4.396187 4.396228 3.708153 6 7 8 9 10 6 H 0.000000 7 H 2.483962 0.000000 8 H 4.178956 4.772205 0.000000 9 C 3.480025 2.193420 3.496682 0.000000 10 H 4.319132 2.500721 4.175762 1.094667 0.000000 11 H 3.729726 2.510980 4.184219 1.095259 1.760001 12 C 3.973417 3.496669 2.193419 1.553925 2.199940 13 H 4.412150 4.184269 2.510958 2.201701 2.932341 14 H 4.919381 4.175688 2.500723 2.199935 2.343375 15 C 2.751195 2.184167 3.341118 2.489245 2.774040 16 H 3.329526 2.507771 4.301819 3.329826 3.350983 17 C 3.277043 3.341123 2.184165 2.877146 3.291586 18 H 4.140510 4.301825 2.507771 3.881487 4.150724 19 O 2.036241 2.844837 4.361085 2.993173 3.991546 20 O 3.092687 4.361129 2.844768 3.537935 4.614968 21 C 3.095356 3.978233 3.978165 3.347551 4.413223 22 H 3.878698 4.137072 4.137002 3.042732 4.010576 23 H 3.708165 4.856845 4.856776 4.416353 5.465693 11 12 13 14 15 11 H 0.000000 12 C 2.201702 0.000000 13 H 2.347538 1.095259 0.000000 14 H 2.932390 1.094667 1.760001 0.000000 15 C 3.436554 2.877096 3.867097 3.291444 0.000000 16 H 4.249018 3.881427 4.905468 4.150554 1.087226 17 C 3.867107 2.489227 3.436548 2.773951 1.339529 18 H 4.905490 3.329812 4.248998 3.350900 2.147378 19 O 2.641975 3.537938 3.515038 4.614966 3.799794 20 O 3.514955 2.993196 2.642084 3.991578 4.183930 21 C 2.916124 3.347566 2.916223 4.413255 4.517873 22 H 2.397407 3.042748 2.397487 4.010628 4.776778 23 H 3.885761 4.416371 3.885863 5.465734 5.513013 16 17 18 19 20 16 H 0.000000 17 C 2.147376 0.000000 18 H 2.559981 1.087226 0.000000 19 O 4.623376 4.183925 5.218866 0.000000 20 O 5.218879 3.799756 4.623320 2.289582 0.000000 21 C 5.494358 4.517852 5.494324 1.414021 1.414017 22 H 5.772908 4.776763 5.772883 2.075875 2.075872 23 H 6.454248 5.512989 6.454207 2.053404 2.053403 21 22 23 21 C 0.000000 22 H 1.102694 0.000000 23 H 1.096896 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): 2.0140921 1.1576904 1.0629163 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 673.8549279621 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) = -500.584153127 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= 1.03D-01 7.84D-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= 1.95D-02 2.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-06 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.67D-09 5.34D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.90D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.001306129 -0.000190369 -0.001029916 2 6 0.001306944 0.000188336 -0.001029250 3 6 -0.003086447 -0.000597299 0.000052954 4 6 -0.003090913 0.000595660 0.000051718 5 1 0.000147251 0.000047690 -0.000099218 6 1 0.000147175 -0.000047938 -0.000099291 7 1 -0.000347751 0.000042625 -0.000008078 8 1 -0.000347184 -0.000042773 -0.000008059 9 6 -0.000888509 0.000081200 -0.000182480 10 1 0.000064850 -0.000059856 -0.000308641 11 1 0.000146346 0.000009701 0.000243332 12 6 -0.000890031 -0.000083208 -0.000181753 13 1 0.000145649 -0.000009678 0.000242909 14 1 0.000064435 0.000059406 -0.000307857 15 6 -0.004178624 0.000050207 0.000532538 16 1 -0.000240639 -0.000095045 0.000290633 17 6 -0.004174546 -0.000048214 0.000534838 18 1 -0.000240055 0.000095588 0.000291018 19 8 0.005151113 0.000216200 0.000975588 20 8 0.005148653 -0.000213719 0.000974013 21 6 0.003388169 0.000001275 -0.000707626 22 1 0.000155179 0.000000059 -0.000052833 23 1 0.000312805 0.000000152 -0.000174539 ------------------------------------------------------------------- Cartesian Forces: Max 0.005151113 RMS 0.001376194 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 = 0.000000675 at pt 33 Maximum DWI gradient std dev = 0.008202754 at pt 36 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 = 0.26258 NET REACTION COORDINATE UP TO THIS POINT = 5.79431 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438722 0.777051 -0.779005 2 6 0 -0.438753 -0.777185 -0.778850 3 6 0 0.824978 -1.294698 -0.035277 4 6 0 0.825042 1.294663 -0.035541 5 1 0 -0.448038 -1.183240 -1.794989 6 1 0 -0.447998 1.182906 -1.795223 7 1 0 0.849428 2.388209 -0.059485 8 1 0 0.849306 -2.388250 -0.058982 9 6 0 0.798939 0.777260 1.429379 10 1 0 1.670290 1.170072 1.962912 11 1 0 -0.089337 1.175173 1.931328 12 6 0 0.798933 -0.776979 1.429537 13 1 0 -0.089318 -1.174783 1.931615 14 1 0 1.670309 -1.169684 1.963106 15 6 0 2.019826 0.669657 -0.729538 16 1 0 2.807554 1.277019 -1.167864 17 6 0 2.019788 -0.669902 -0.729412 18 1 0 2.807480 -1.277394 -1.167622 19 8 0 -1.680726 1.145424 -0.173478 20 8 0 -1.680767 -1.145401 -0.173254 21 6 0 -2.274068 0.000077 0.403691 22 1 0 -2.129028 0.000182 1.496748 23 1 0 -3.347538 0.000075 0.177829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554237 0.000000 3 C 2.538152 1.554907 0.000000 4 C 1.554914 2.538157 2.589361 0.000000 5 H 2.207953 1.094306 2.174760 3.294904 0.000000 6 H 1.094306 2.207953 3.294906 2.174764 2.366147 7 H 2.184689 3.492365 3.683067 1.094079 4.177396 8 H 3.492360 2.184682 1.094079 3.683067 2.479691 9 C 2.531554 2.970599 2.537500 1.553828 3.974301 10 H 3.481451 3.969525 3.283656 2.173426 4.913981 11 H 2.761607 3.358402 3.286909 2.172313 4.424502 12 C 2.970599 2.531569 1.553831 2.537487 3.481028 13 H 3.358451 2.761668 2.172322 3.286932 3.743839 14 H 3.969504 3.481454 2.173418 3.283607 4.314030 15 C 2.461390 2.853138 2.401739 1.516501 3.264777 16 H 3.307490 3.861295 3.439054 2.283160 4.128564 17 C 2.853139 2.461377 1.516497 2.401747 2.736629 18 H 3.861294 3.307473 2.283159 3.439062 3.316753 19 O 1.430012 2.367573 3.500264 2.513995 3.093783 20 O 2.367580 1.430010 2.513978 3.500280 2.037419 21 C 2.317532 2.317525 3.387215 3.387235 3.093351 22 H 2.939338 2.939332 3.570709 3.570731 3.880947 23 H 3.159183 3.159177 4.373985 4.374004 3.701263 6 7 8 9 10 6 H 0.000000 7 H 2.479688 0.000000 8 H 4.177402 4.776458 0.000000 9 C 3.481015 2.194179 3.498315 0.000000 10 H 4.314033 2.499552 4.174173 1.094628 0.000000 11 H 3.743779 2.513179 4.188122 1.095135 1.759917 12 C 3.974301 3.498306 2.194179 1.554239 2.198808 13 H 4.424553 4.188153 2.513164 2.202660 2.931816 14 H 4.913954 4.174125 2.499557 2.198805 2.339756 15 C 2.736652 2.184542 3.342238 2.482553 2.760775 16 H 3.316784 2.509483 4.300994 3.321140 3.332652 17 C 3.264785 3.342242 2.184541 2.871433 3.279673 18 H 4.128571 4.300998 2.509487 3.873017 4.133224 19 O 2.037420 2.821203 4.347531 2.975472 3.974176 20 O 3.093788 4.347554 2.821170 3.523351 4.599369 21 C 3.093355 3.959031 3.958995 3.331579 4.399774 22 H 3.880950 4.122588 4.122545 3.030079 4.002595 23 H 3.701265 4.834669 4.834633 4.400417 5.452890 11 12 13 14 15 11 H 0.000000 12 C 2.202661 0.000000 13 H 2.349956 1.095135 0.000000 14 H 2.931846 1.094627 1.759917 0.000000 15 C 3.432830 2.871401 3.864218 3.279584 0.000000 16 H 4.243506 3.872978 4.899997 4.133117 1.086984 17 C 3.864226 2.482541 3.432826 2.760719 1.339559 18 H 4.900013 3.321131 4.243494 3.332599 2.145536 19 O 2.638866 3.523351 3.513880 4.599365 3.772220 20 O 3.513827 2.975498 2.638947 3.974208 4.159120 21 C 2.913344 3.331593 2.913413 4.399798 4.491110 22 H 2.393701 3.030091 2.393756 4.002629 4.755790 23 H 3.882202 4.400433 3.882274 5.452920 5.484547 16 17 18 19 20 16 H 0.000000 17 C 2.145535 0.000000 18 H 2.554414 1.086984 0.000000 19 O 4.598998 4.159119 5.196380 0.000000 20 O 5.196383 3.772203 4.598972 2.290826 0.000000 21 C 5.470215 4.491101 5.470200 1.413152 1.413150 22 H 5.753287 4.755783 5.753275 2.074177 2.074175 23 H 6.428580 5.484537 6.428562 2.052682 2.052682 21 22 23 21 C 0.000000 22 H 1.102637 0.000000 23 H 1.096974 1.795637 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): 2.0123129 1.1698438 1.0728496 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 675.4835185384 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. DSYEVD-2 returned Info= 27169 IAlg= 4 N= 189 NDim= 189 NE2= 4854127 trying DSYEV. 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) = -500.584734029 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= 1.03D-01 7.91D-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 2.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.19D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-06 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.60D-09 5.18D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.34D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.000411578 -0.000007756 -0.000703151 2 6 0.000412025 0.000006498 -0.000702513 3 6 -0.000826826 -0.000229025 0.000033802 4 6 -0.000828441 0.000228521 0.000033182 5 1 0.000028774 -0.000012203 -0.000052598 6 1 0.000028720 0.000012040 -0.000052669 7 1 -0.000099188 0.000013354 0.000003525 8 1 -0.000098903 -0.000013419 0.000003503 9 6 -0.000824163 0.000033703 -0.000007290 10 1 -0.000058587 -0.000024216 -0.000067206 11 1 -0.000000737 0.000001374 0.000037783 12 6 -0.000825487 -0.000034921 -0.000006931 13 1 -0.000001273 -0.000001397 0.000037610 14 1 -0.000058763 0.000023886 -0.000066747 15 6 -0.001315974 0.000010173 0.000138926 16 1 -0.000109035 -0.000032101 0.000005082 17 6 -0.001314311 -0.000008716 0.000140330 18 1 -0.000108807 0.000032368 0.000005327 19 8 0.001947963 0.000082778 0.000590408 20 8 0.001946761 -0.000081715 0.000589826 21 6 0.001468165 0.000000656 0.000056280 22 1 0.000097094 0.000000042 -0.000001018 23 1 0.000129414 0.000000076 -0.000015461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947963 RMS 0.000513842 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 = 0.000000433 at pt 34 Maximum DWI gradient std dev = 0.009735460 at pt 36 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 6.05566 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435635 0.777278 -0.785226 2 6 0 -0.435664 -0.777422 -0.785067 3 6 0 0.820799 -1.295641 -0.037249 4 6 0 0.820850 1.295602 -0.037518 5 1 0 -0.448276 -1.185144 -1.800593 6 1 0 -0.448236 1.184793 -1.800834 7 1 0 0.844166 2.389164 -0.061014 8 1 0 0.844072 -2.389208 -0.060517 9 6 0 0.785430 0.777325 1.427203 10 1 0 1.654902 1.168919 1.964531 11 1 0 -0.104224 1.176543 1.925153 12 6 0 0.785402 -0.777056 1.427365 13 1 0 -0.104265 -1.176139 1.925401 14 1 0 1.654862 -1.168570 1.964770 15 6 0 2.014432 0.669660 -0.728575 16 1 0 2.801921 1.275617 -1.169048 17 6 0 2.014406 -0.669889 -0.728436 18 1 0 2.801870 -1.275968 -1.168784 19 8 0 -1.669930 1.145526 -0.169066 20 8 0 -1.669977 -1.145498 -0.168840 21 6 0 -2.258871 0.000083 0.411112 22 1 0 -2.106942 0.000188 1.503176 23 1 0 -3.333853 0.000083 0.192513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554699 0.000000 3 C 2.536747 1.551284 0.000000 4 C 1.551284 2.536747 2.591243 0.000000 5 H 2.209576 1.094390 2.175349 3.297456 0.000000 6 H 1.094390 2.209577 3.297459 2.175349 2.369937 7 H 2.181869 3.491344 3.684955 1.094062 4.179978 8 H 3.491344 2.181869 1.094062 3.684955 2.479475 9 C 2.527022 2.966891 2.538318 1.554115 3.973912 10 H 3.476332 3.964719 3.282820 2.172530 4.913361 11 H 2.759601 3.357547 3.289131 2.173019 4.424603 12 C 2.966890 2.527025 1.554116 2.538316 3.479684 13 H 3.357549 2.759608 2.173020 3.289132 3.741851 14 H 3.964717 3.476334 2.172530 3.282816 4.312936 15 C 2.453084 2.846086 2.401062 1.514597 3.264115 16 H 3.298095 3.852838 3.437612 2.281535 4.125284 17 C 2.846088 2.453082 1.514596 2.401063 2.734924 18 H 3.852840 3.298093 2.281535 3.437613 3.312232 19 O 1.427846 2.366558 3.490043 2.498762 3.096181 20 O 2.366558 1.427846 2.498764 3.490048 2.038809 21 C 2.315047 2.315046 3.371097 3.371101 3.094294 22 H 2.938353 2.938350 3.552992 3.552999 3.882148 23 H 3.155895 3.155896 4.358076 4.358078 3.701863 6 7 8 9 10 6 H 0.000000 7 H 2.479474 0.000000 8 H 4.179982 4.778372 0.000000 9 C 3.479682 2.194599 3.499097 0.000000 10 H 4.312936 2.499824 4.173552 1.094554 0.000000 11 H 3.741843 2.512916 4.190075 1.094903 1.759583 12 C 3.973913 3.499096 2.194600 1.554380 2.198044 13 H 4.424606 4.190077 2.512916 2.203582 2.931807 14 H 4.913361 4.173548 2.499825 2.198044 2.337490 15 C 2.734929 2.184457 3.342562 2.483832 2.762488 16 H 3.312238 2.510086 4.300344 3.324914 3.338615 17 C 3.264122 3.342562 2.184458 2.872559 3.280630 18 H 4.125291 4.300344 2.510086 3.875719 4.136505 19 O 2.038809 2.806954 4.338932 2.951684 3.950606 20 O 3.096177 4.338937 2.806953 3.503373 4.578495 21 C 3.094292 3.944547 3.944540 3.302167 4.370000 22 H 3.882149 4.106450 4.106438 2.995919 3.966138 23 H 3.701858 4.819526 4.819522 4.370018 5.421614 11 12 13 14 15 11 H 0.000000 12 C 2.203582 0.000000 13 H 2.352682 1.094903 0.000000 14 H 2.931810 1.094554 1.759583 0.000000 15 C 3.433352 2.872556 3.865157 3.280624 0.000000 16 H 4.246124 3.875716 4.902309 4.136498 1.086894 17 C 3.865157 2.483831 3.433352 2.762484 1.339549 18 H 4.902310 3.324913 4.246124 3.338612 2.144601 19 O 2.614986 3.503365 3.496888 4.578487 3.756863 20 O 3.496893 2.951695 2.615002 3.950617 4.145235 21 C 2.884247 3.302167 2.884250 4.370001 4.473068 22 H 2.360669 2.995915 2.360665 3.966136 4.734409 23 H 3.849234 4.370019 3.849239 5.421616 5.468171 16 17 18 19 20 16 H 0.000000 17 C 2.144601 0.000000 18 H 2.551585 1.086894 0.000000 19 O 4.584140 4.145233 5.182670 0.000000 20 O 5.182671 3.756864 4.584139 2.291024 0.000000 21 C 5.453027 4.473067 5.453025 1.412621 1.412621 22 H 5.732751 4.734407 5.732747 2.073445 2.073445 23 H 6.413155 5.468170 6.413154 2.052174 2.052174 21 22 23 21 C 0.000000 22 H 1.102581 0.000000 23 H 1.096984 1.795313 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): 2.0110659 1.1793991 1.0808293 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 676.6655164741 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= -0.000536 0.000000 -0.000054 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) = -500.584874098 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= 1.03D-01 7.90D-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 2.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.14D-04 2.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-06 9.78D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-09 5.06D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.82D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000014083 -0.000005003 -0.000075421 2 6 -0.000014037 0.000004933 -0.000075376 3 6 0.000014685 -0.000007099 -0.000041703 4 6 0.000014693 0.000007126 -0.000041729 5 1 -0.000008512 -0.000001388 0.000001456 6 1 -0.000008507 0.000001395 0.000001442 7 1 -0.000001609 -0.000001147 -0.000004952 8 1 -0.000001590 0.000001148 -0.000004948 9 6 -0.000186985 0.000006837 -0.000058520 10 1 -0.000025647 -0.000002369 0.000000440 11 1 -0.000005829 0.000002114 -0.000017337 12 6 -0.000187291 -0.000007019 -0.000058482 13 1 -0.000005755 -0.000002069 -0.000017439 14 1 -0.000025814 0.000002371 0.000000407 15 6 0.000047928 -0.000000424 0.000040951 16 1 0.000004642 -0.000000979 0.000008589 17 6 0.000047917 0.000000501 0.000041032 18 1 0.000004639 0.000001005 0.000008603 19 8 0.000042592 -0.000017074 0.000028590 20 8 0.000042689 0.000017085 0.000028750 21 6 0.000202734 0.000000044 0.000195975 22 1 0.000034351 0.000000010 -0.000004667 23 1 0.000028788 0.000000003 0.000044339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202734 RMS 0.000052826 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 = 0.000000226 at pt 38 Maximum DWI gradient std dev = 0.031706895 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 -0.435739 0.777264 -0.784856 2 6 0 -0.435768 -0.777408 -0.784697 3 6 0 0.820896 -1.295640 -0.036977 4 6 0 0.820947 1.295602 -0.037246 5 1 0 -0.448098 -1.185051 -1.800253 6 1 0 -0.448059 1.184701 -1.800494 7 1 0 0.844253 2.389161 -0.060760 8 1 0 0.844158 -2.389205 -0.060263 9 6 0 0.786447 0.777323 1.427466 10 1 0 1.656294 1.168930 1.964168 11 1 0 -0.102846 1.176516 1.926072 12 6 0 0.786420 -0.777054 1.427627 13 1 0 -0.102882 -1.176114 1.926323 14 1 0 1.656258 -1.168578 1.964405 15 6 0 2.014319 0.669660 -0.728751 16 1 0 2.801667 1.275623 -1.169462 17 6 0 2.014293 -0.669890 -0.728613 18 1 0 2.801617 -1.275975 -1.169199 19 8 0 -1.670291 1.145562 -0.169221 20 8 0 -1.670338 -1.145534 -0.168995 21 6 0 -2.259909 0.000083 0.410194 22 1 0 -2.109297 0.000188 1.502417 23 1 0 -3.334619 0.000083 0.190314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554672 0.000000 3 C 2.536806 1.551405 0.000000 4 C 1.551405 2.536806 2.591242 0.000000 5 H 2.209494 1.094385 2.175251 3.297318 0.000000 6 H 1.094385 2.209494 3.297322 2.175252 2.369752 7 H 2.181950 3.491375 3.684952 1.094060 4.179832 8 H 3.491375 2.181950 1.094060 3.684952 2.479410 9 C 2.527470 2.967265 2.538298 1.554086 3.974063 10 H 3.476656 3.964998 3.282769 2.172442 4.913304 11 H 2.760317 3.358114 3.289136 2.173061 4.425121 12 C 2.967264 2.527474 1.554087 2.538296 3.479900 13 H 3.358119 2.760327 2.173062 3.289140 3.742542 14 H 3.964995 3.476658 2.172442 3.282763 4.312914 15 C 2.453062 2.846061 2.401086 1.514635 3.263674 16 H 3.298043 3.852787 3.437640 2.281571 4.124777 17 C 2.846063 2.453060 1.514634 2.401087 2.734442 18 H 3.852789 3.298041 2.281571 3.437641 3.311668 19 O 1.427854 2.366573 3.490411 2.499240 3.096091 20 O 2.366573 1.427854 2.499241 3.490416 2.038733 21 C 2.315113 2.315112 3.371976 3.371980 3.094071 22 H 2.938752 2.938749 3.554566 3.554574 3.882268 23 H 3.155704 3.155704 4.358769 4.358771 3.701202 6 7 8 9 10 6 H 0.000000 7 H 2.479409 0.000000 8 H 4.179837 4.778366 0.000000 9 C 3.479898 2.194580 3.499081 0.000000 10 H 4.312914 2.499742 4.173513 1.094549 0.000000 11 H 3.742531 2.512968 4.190073 1.094899 1.759568 12 C 3.974065 3.499080 2.194580 1.554377 2.198046 13 H 4.425128 4.190077 2.512966 2.203560 2.931784 14 H 4.913302 4.173506 2.499743 2.198046 2.337508 15 C 2.734448 2.184479 3.342575 2.483653 2.762112 16 H 3.311675 2.510111 4.300364 3.324673 3.338099 17 C 3.263681 3.342576 2.184479 2.872404 3.280318 18 H 4.124785 4.300364 2.510112 3.875514 4.136098 19 O 2.038734 2.807354 4.339229 2.953061 3.951969 20 O 3.096086 4.339234 2.807353 3.504548 4.579695 21 C 3.094069 3.945291 3.945283 3.304426 4.372377 22 H 3.882269 4.107819 4.107806 2.999148 3.969742 23 H 3.701198 4.820135 4.820131 4.372394 5.424202 11 12 13 14 15 11 H 0.000000 12 C 2.203560 0.000000 13 H 2.352630 1.094900 0.000000 14 H 2.931788 1.094550 1.759568 0.000000 15 C 3.433275 2.872400 3.865080 3.280308 0.000000 16 H 4.245981 3.875510 4.902173 4.136086 1.086892 17 C 3.865080 2.483651 3.433274 2.762105 1.339550 18 H 4.902175 3.324672 4.245979 3.338091 2.144604 19 O 2.616887 3.504541 3.498321 4.579687 3.757114 20 O 3.498322 2.953073 2.616909 3.951982 4.145474 21 C 2.887007 3.304427 2.887014 4.372380 4.473763 22 H 2.364124 2.999146 2.364124 3.969742 4.736087 23 H 3.852429 4.372396 3.852439 5.424206 5.468469 16 17 18 19 20 16 H 0.000000 17 C 2.144604 0.000000 18 H 2.551598 1.086892 0.000000 19 O 4.584301 4.145472 5.182833 0.000000 20 O 5.182834 3.757114 4.584299 2.291096 0.000000 21 C 5.453611 4.473762 5.453609 1.412619 1.412619 22 H 5.734392 4.736084 5.734387 2.073399 2.073399 23 H 6.413268 5.468468 6.413266 2.052163 2.052163 21 22 23 21 C 0.000000 22 H 1.102559 0.000000 23 H 1.096972 1.795279 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): 2.0109966 1.1789802 1.0804905 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 676.6142480311 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) = -500.584871417 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.000012468 0.000002271 -0.000081951 2 6 0.000012452 -0.000002335 -0.000081934 3 6 -0.000012068 -0.000000782 -0.000064073 4 6 -0.000012101 0.000000757 -0.000064087 5 1 -0.000005231 -0.000002094 -0.000005855 6 1 -0.000005229 0.000002079 -0.000005853 7 1 -0.000001049 0.000000038 -0.000005229 8 1 -0.000001031 -0.000000054 -0.000005238 9 6 -0.000225796 0.000001274 -0.000066732 10 1 -0.000025979 -0.000000837 0.000005873 11 1 -0.000024458 0.000001560 -0.000017769 12 6 -0.000226174 -0.000001373 -0.000066731 13 1 -0.000024530 -0.000001541 -0.000017819 14 1 -0.000026051 0.000000787 0.000005914 15 6 0.000036233 -0.000000099 0.000037409 16 1 0.000005364 -0.000000100 0.000007336 17 6 0.000036320 0.000000282 0.000037478 18 1 0.000005391 0.000000095 0.000007340 19 8 0.000093712 -0.000012389 0.000053241 20 8 0.000093756 0.000012393 0.000053434 21 6 0.000233951 0.000000055 0.000217616 22 1 0.000044697 0.000000009 0.000014041 23 1 0.000015352 0.000000004 0.000043587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233951 RMS 0.000062826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000050 Magnitude of corrector gradient = 0.0005200902 Magnitude of analytic gradient = 0.0005218681 Magnitude of difference = 0.0000021252 Angle between gradients (degrees)= 0.1280 Pt 24 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 = 0.022893279 at pt 46 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 = 0.23111 NET REACTION COORDINATE UP TO THIS POINT = 6.28677 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 2 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751197 0.689069 -0.962628 2 6 0 -0.751206 -0.689220 -0.962488 3 6 0 1.233485 -1.368899 0.104406 4 6 0 1.233703 1.368918 0.104186 5 1 0 -0.472040 -1.352764 -1.763297 6 1 0 -0.471994 1.352471 -1.763545 7 1 0 1.119319 2.447707 0.008990 8 1 0 1.118910 -2.447686 0.009416 9 6 0 0.814595 0.779370 1.434569 10 1 0 1.523596 1.141232 2.192351 11 1 0 -0.160693 1.184251 1.726142 12 6 0 0.814660 -0.779053 1.434747 13 1 0 -0.160507 -1.183930 1.726744 14 1 0 1.523945 -1.140674 2.192381 15 6 0 2.132520 0.707008 -0.706403 16 1 0 2.663344 1.243883 -1.490352 17 6 0 2.132400 -0.707279 -0.706300 18 1 0 2.663105 -1.244358 -1.490191 19 8 0 -1.795224 1.148788 -0.165510 20 8 0 -1.795226 -1.148788 -0.165270 21 6 0 -2.383951 0.000058 0.438253 22 1 0 -2.179610 0.000167 1.517714 23 1 0 -3.467499 0.000040 0.259891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378289 0.000000 3 C 3.051681 2.353556 0.000000 4 C 2.353744 3.051817 2.737817 0.000000 5 H 2.210900 1.076810 2.529307 3.715455 0.000000 6 H 1.076812 2.210917 3.715341 2.529445 2.705235 7 H 2.745119 3.779278 3.819505 1.089005 4.485198 8 H 3.779075 2.744838 1.089005 3.819506 2.621544 9 C 2.864684 3.217821 2.561222 1.514311 4.053119 10 H 3.915741 4.298638 3.277871 2.120452 5.084264 11 H 2.797032 3.329764 3.330516 2.146902 4.325456 12 C 3.217871 2.864741 1.514312 2.561204 3.494600 13 H 3.330130 2.797433 2.146952 3.330698 3.507983 14 H 4.298641 3.915779 2.120399 3.277629 4.435802 15 C 2.895133 3.214173 2.403137 1.379511 3.484741 16 H 3.499343 3.959127 3.378517 2.145241 4.080161 17 C 3.214129 2.895021 1.379505 2.403152 2.883922 18 H 3.959030 3.499167 2.145242 3.378526 3.148885 19 O 1.391665 2.259075 3.947744 3.048867 3.249846 20 O 2.259092 1.391666 3.048649 3.947893 2.084734 21 C 2.259002 2.258989 3.882182 3.882370 3.214398 22 H 2.943985 2.943976 3.939670 3.939828 3.938433 23 H 3.057386 3.057374 4.898716 4.898915 3.859552 6 7 8 9 10 6 H 0.000000 7 H 2.621774 0.000000 8 H 4.485038 4.895393 0.000000 9 C 3.494523 2.215509 3.540841 0.000000 10 H 4.435777 2.576312 4.220108 1.099027 0.000000 11 H 3.507581 2.486638 4.216101 1.095505 1.748151 12 C 4.053140 3.540844 2.215508 1.558422 2.182670 13 H 4.325791 4.216328 2.486604 2.211501 2.908500 14 H 5.084181 4.219881 2.576368 2.182664 2.281906 15 C 2.884037 2.137381 3.389970 2.515139 2.993679 16 H 3.149091 2.466015 4.273437 3.491247 3.856405 17 C 3.484711 3.389972 2.137388 2.920626 3.491392 18 H 4.080085 4.273425 2.466041 4.008327 4.533281 19 O 2.084740 3.195654 4.632214 3.083485 4.071134 20 O 3.249880 4.632463 3.195284 3.617795 4.670883 21 C 3.214422 4.295131 4.294810 3.439574 4.432613 22 H 3.938444 4.376030 4.375750 3.095050 3.933307 23 H 3.859586 5.205086 5.204733 4.508165 5.472454 11 12 13 14 15 11 H 0.000000 12 C 2.211512 0.000000 13 H 2.368182 1.095508 0.000000 14 H 2.908721 1.099029 1.748161 0.000000 15 C 3.376961 2.920558 3.841071 3.491023 0.000000 16 H 4.280722 4.008255 4.921190 4.532865 1.088386 17 C 3.840956 2.515090 3.377028 2.993393 1.414287 18 H 4.921055 3.491206 4.280783 3.856135 2.168795 19 O 2.500260 3.617856 3.419722 4.670992 3.989350 20 O 3.419388 3.083547 2.500652 4.071300 4.377670 21 C 2.829107 3.439640 2.829442 4.432819 4.712592 22 H 2.349792 3.095112 2.350013 3.933575 4.903141 23 H 3.806207 4.508232 3.806526 5.472683 5.726582 16 17 18 19 20 16 H 0.000000 17 C 2.168795 0.000000 18 H 2.488241 1.088387 0.000000 19 O 4.652213 4.377633 5.230547 0.000000 20 O 5.230637 3.989222 4.652017 2.297576 0.000000 21 C 5.544529 4.712510 5.544388 1.425029 1.425021 22 H 5.835195 4.903076 5.835086 2.073723 2.073714 23 H 6.495978 5.726491 6.495815 2.072942 2.072936 21 22 23 21 C 0.000000 22 H 1.098632 0.000000 23 H 1.098130 1.800216 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): 1.9050335 1.0083108 0.9447741 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 649.8704545477 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= -0.004189 0.000001 -0.003192 Rot= 1.000000 0.000000 -0.000959 0.000000 Ang= -0.11 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) = -500.489014566 A.U. after 16 cycles NFock= 16 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= 1.50D-01 2.23D-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= 3.29D-02 4.93D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-06 1.42D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-09 4.74D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.72D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.003245856 -0.000421139 -0.002705627 2 6 -0.003236115 0.000418950 -0.002703876 3 6 0.003645431 -0.001085023 0.001756965 4 6 0.003652259 0.001079560 0.001754548 5 1 0.000145607 0.000123451 0.000475763 6 1 0.000146411 -0.000124652 0.000477470 7 1 0.000190477 0.000038359 0.000067188 8 1 0.000193190 -0.000038067 0.000067506 9 6 0.000102397 0.000055508 -0.000188125 10 1 -0.000139981 -0.000026818 0.000101201 11 1 -0.000011961 0.000008499 -0.000174334 12 6 0.000103333 -0.000054114 -0.000182077 13 1 -0.000011059 -0.000008764 -0.000178994 14 1 -0.000142561 0.000027266 0.000102711 15 6 0.000265353 0.000620805 0.000147788 16 1 -0.000164034 -0.000024292 -0.000078997 17 6 0.000272350 -0.000618540 0.000141271 18 1 -0.000163837 0.000024634 -0.000078566 19 8 -0.000510451 0.000248165 0.000501557 20 8 -0.000511033 -0.000246004 0.000497599 21 6 -0.000490997 0.000001085 0.000177049 22 1 -0.000051266 0.000000471 0.000018346 23 1 -0.000037661 0.000000657 0.000003632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003652259 RMS 0.001038422 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 = 0.000003057 at pt 1 Maximum DWI gradient std dev = 0.053003366 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26356 NET REACTION COORDINATE UP TO THIS POINT = 0.26356 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766279 0.684475 -0.973430 2 6 0 -0.766269 -0.684635 -0.973284 3 6 0 1.250532 -1.373399 0.111859 4 6 0 1.250742 1.373412 0.111636 5 1 0 -0.460450 -1.359998 -1.752994 6 1 0 -0.460390 1.359706 -1.753228 7 1 0 1.129157 2.451002 0.012753 8 1 0 1.128794 -2.450990 0.013193 9 6 0 0.814953 0.779505 1.433746 10 1 0 1.517141 1.140384 2.198457 11 1 0 -0.162376 1.184652 1.717761 12 6 0 0.815005 -0.779188 1.433927 13 1 0 -0.162231 -1.184319 1.718283 14 1 0 1.517417 -1.139842 2.198539 15 6 0 2.133316 0.710049 -0.705261 16 1 0 2.656060 1.243820 -1.496694 17 6 0 2.133208 -0.710317 -0.705160 18 1 0 2.655843 -1.244285 -1.496531 19 8 0 -1.796938 1.149710 -0.163865 20 8 0 -1.796944 -1.149705 -0.163632 21 6 0 -2.386212 0.000061 0.438940 22 1 0 -2.182295 0.000172 1.518452 23 1 0 -3.469808 0.000049 0.260063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369110 0.000000 3 C 3.078997 2.391530 0.000000 4 C 2.391731 3.079113 2.746811 0.000000 5 H 2.209326 1.075913 2.530873 3.725125 0.000000 6 H 1.075913 2.209345 3.725005 2.530983 2.719704 7 H 2.772337 3.794354 3.827609 1.088926 4.490928 8 H 3.794189 2.772077 1.088925 3.827612 2.614456 9 C 2.881636 3.230753 2.563613 1.513478 4.044681 10 H 3.934810 4.313305 3.277815 2.116624 5.077081 11 H 2.803103 3.331762 3.334494 2.147596 4.313958 12 C 3.230811 2.881671 1.513484 2.563593 3.481464 13 H 3.332054 2.803404 2.147614 3.334636 3.488490 14 H 4.313327 3.934831 2.116603 3.277610 4.424369 15 C 2.912081 3.228711 2.405774 1.373429 3.480009 16 H 3.507003 3.962982 3.378281 2.139728 4.069176 17 C 3.228689 2.911960 1.373431 2.405790 2.871777 18 H 3.962911 3.506828 2.139740 3.378290 3.128968 19 O 1.390719 2.254387 3.966002 3.068273 3.257325 20 O 2.254387 1.390726 3.068069 3.966142 2.087226 21 C 2.255526 2.255527 3.901190 3.901366 3.219145 22 H 2.946668 2.946666 3.955945 3.956092 3.939184 23 H 3.049429 3.049436 4.918326 4.918511 3.867605 6 7 8 9 10 6 H 0.000000 7 H 2.614627 0.000000 8 H 4.490785 4.901992 0.000000 9 C 3.481370 2.216269 3.542960 0.000000 10 H 4.424313 2.577898 4.221867 1.099129 0.000000 11 H 3.488154 2.485709 4.217886 1.095436 1.747515 12 C 4.044682 3.542958 2.216274 1.558693 2.182260 13 H 4.314203 4.218065 2.485665 2.211889 2.907766 14 H 5.076999 4.221678 2.577959 2.182260 2.280226 15 C 2.871863 2.134196 3.393731 2.513615 2.999407 16 H 3.129137 2.463158 4.273631 3.491811 3.868072 17 C 3.479970 3.393737 2.134203 2.921008 3.497946 18 H 4.069099 4.273622 2.463185 4.008881 4.542711 19 O 2.087231 3.207271 4.642876 3.084054 4.069862 20 O 3.257351 4.643088 3.206954 3.618767 4.669811 21 C 3.219165 4.306572 4.306296 3.441603 4.430847 22 H 3.939185 4.386275 4.386036 3.098069 3.930435 23 H 3.867636 5.217165 5.216865 4.510461 5.470594 11 12 13 14 15 11 H 0.000000 12 C 2.211900 0.000000 13 H 2.368971 1.095436 0.000000 14 H 2.907942 1.099130 1.747524 0.000000 15 C 3.371422 2.920941 3.838194 3.497641 0.000000 16 H 4.275488 4.008813 4.916777 4.542368 1.088365 17 C 3.838119 2.513582 3.371467 2.999193 1.420366 18 H 4.916682 3.491787 4.275530 3.867876 2.172225 19 O 2.492695 3.618816 3.415031 4.669898 3.991655 20 O 3.414773 3.084113 2.493007 4.070004 4.381666 21 C 2.825612 3.441659 2.825874 4.431014 4.715868 22 H 2.350062 3.098121 2.350236 3.930651 4.906458 23 H 3.803587 4.510520 3.803839 5.470782 5.729830 16 17 18 19 20 16 H 0.000000 17 C 2.172223 0.000000 18 H 2.488105 1.088364 0.000000 19 O 4.649137 4.381637 5.228237 0.000000 20 O 5.228313 3.991542 4.648965 2.299415 0.000000 21 C 5.542393 4.715799 5.542270 1.425591 1.425585 22 H 5.835018 4.906405 5.834927 2.073674 2.073673 23 H 6.493028 5.729752 6.492887 2.073627 2.073626 21 22 23 21 C 0.000000 22 H 1.098603 0.000000 23 H 1.098261 1.800342 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): 1.8995639 1.0036646 0.9406636 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 649.1389209615 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) = -500.489965016 A.U. after 12 cycles NFock= 12 Conv=0.87D-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= 1.48D-01 2.19D-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= 3.24D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-06 1.47D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 4.95D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.70D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-15 3.66D-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 -0.005891196 -0.001109422 -0.004612031 2 6 -0.005891370 0.001109163 -0.004611453 3 6 0.006594534 -0.001858874 0.003082423 4 6 0.006591328 0.001858456 0.003080908 5 1 0.000289483 0.000023727 0.000603452 6 1 0.000289268 -0.000024240 0.000604129 7 1 0.000359764 0.000100830 0.000141316 8 1 0.000359968 -0.000101080 0.000141339 9 6 0.000211997 0.000079906 -0.000306016 10 1 -0.000244790 -0.000040692 0.000198304 11 1 -0.000033989 0.000010583 -0.000309538 12 6 0.000208934 -0.000080507 -0.000305928 13 1 -0.000034303 -0.000010292 -0.000310193 14 1 -0.000245828 0.000040539 0.000198497 15 6 0.000444288 0.001068095 0.000310440 16 1 -0.000248298 -0.000018524 -0.000170518 17 6 0.000445498 -0.001067217 0.000311458 18 1 -0.000248080 0.000018586 -0.000170478 19 8 -0.000929888 0.000452379 0.000901611 20 8 -0.000930839 -0.000451840 0.000900867 21 6 -0.000922791 0.000000431 0.000292305 22 1 -0.000100155 -0.000000025 0.000030025 23 1 -0.000073533 0.000000018 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006594534 RMS 0.001853002 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 = 0.000003473 at pt 18 Maximum DWI gradient std dev = 0.033127522 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 0.52704 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781436 0.680461 -0.984444 2 6 0 -0.781427 -0.680623 -0.984299 3 6 0 1.267411 -1.377927 0.119466 4 6 0 1.267614 1.377939 0.119238 5 1 0 -0.449545 -1.366587 -1.742769 6 1 0 -0.449484 1.366293 -1.743001 7 1 0 1.140221 2.454527 0.017340 8 1 0 1.139863 -2.454517 0.017781 9 6 0 0.815500 0.779648 1.432991 10 1 0 1.510287 1.139577 2.205012 11 1 0 -0.164030 1.184948 1.708807 12 6 0 0.815546 -0.779331 1.433171 13 1 0 -0.163899 -1.184610 1.709316 14 1 0 1.510543 -1.139041 2.205105 15 6 0 2.134295 0.712865 -0.704315 16 1 0 2.649510 1.243822 -1.502523 17 6 0 2.134190 -0.713130 -0.704211 18 1 0 2.649297 -1.244283 -1.502357 19 8 0 -1.798739 1.150620 -0.162141 20 8 0 -1.798746 -1.150614 -0.161909 21 6 0 -2.388590 0.000062 0.439621 22 1 0 -2.185423 0.000172 1.519247 23 1 0 -3.472182 0.000050 0.259922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361085 0.000000 3 C 3.106985 2.429458 0.000000 4 C 2.429650 3.107096 2.755866 0.000000 5 H 2.208079 1.075160 2.532979 3.734719 0.000000 6 H 1.075159 2.208095 3.734603 2.533081 2.732880 7 H 2.800651 3.811191 3.835924 1.088877 4.497360 8 H 3.811028 2.800396 1.088877 3.835926 2.609472 9 C 2.898971 3.244357 2.566067 1.512715 4.036348 10 H 3.954164 4.328601 3.278158 2.113329 5.070184 11 H 2.808790 3.333820 3.338167 2.147925 4.301770 12 C 3.244412 2.899005 1.512720 2.566048 3.468705 13 H 3.334095 2.809075 2.147940 3.338298 3.468659 14 H 4.328624 3.954184 2.113309 3.277964 4.413551 15 C 2.929337 3.243708 2.408633 1.368101 3.475447 16 H 3.515277 3.967792 3.378552 2.134885 4.059075 17 C 3.243687 2.929220 1.368102 2.408650 2.860295 18 H 3.967721 3.515106 2.134895 3.378560 3.110559 19 O 1.390013 2.250404 3.984235 3.087615 3.264206 20 O 2.250405 1.390019 3.087420 3.984368 2.089523 21 C 2.252521 2.252521 3.920166 3.920334 3.223422 22 H 2.949990 2.949988 3.972481 3.972623 3.939803 23 H 3.041631 3.041638 4.937843 4.938020 3.874894 6 7 8 9 10 6 H 0.000000 7 H 2.609639 0.000000 8 H 4.497218 4.909043 0.000000 9 C 3.468611 2.216919 3.545116 0.000000 10 H 4.413492 2.579138 4.223588 1.099225 0.000000 11 H 3.468336 2.484746 4.219645 1.095363 1.746887 12 C 4.036345 3.545114 2.216925 1.558979 2.181883 13 H 4.301995 4.219814 2.484703 2.212213 2.906967 14 H 5.070104 4.223410 2.579199 2.181883 2.278618 15 C 2.860377 2.131281 3.397444 2.512321 3.005936 16 H 3.110723 2.460436 4.274116 3.492319 3.880014 17 C 3.475408 3.397449 2.131287 2.921465 3.505047 18 H 4.058998 4.274107 2.460463 4.009411 4.552441 19 O 2.089527 3.220229 4.654542 3.084852 4.068561 20 O 3.264228 4.654750 3.219918 3.619931 4.668725 21 C 3.223439 4.319170 4.318899 3.443941 4.429034 22 H 3.939802 4.397669 4.397433 3.101703 3.927695 23 H 3.874923 5.230446 5.230152 4.513101 5.468719 11 12 13 14 15 11 H 0.000000 12 C 2.212224 0.000000 13 H 2.369558 1.095363 0.000000 14 H 2.907134 1.099225 1.746895 0.000000 15 C 3.365757 2.921403 3.835065 3.504761 0.000000 16 H 4.269908 4.009348 4.912073 4.552119 1.088346 17 C 3.834993 2.512291 3.365801 3.005737 1.425995 18 H 4.911980 3.492299 4.269951 3.879834 2.175437 19 O 2.484734 3.619975 3.410037 4.668806 3.994289 20 O 3.409799 3.084908 2.485028 4.068696 4.385838 21 C 2.821960 3.443992 2.822202 4.429191 4.719446 22 H 2.350671 3.101749 2.350828 3.927897 4.910410 23 H 3.800937 4.513154 3.801170 5.468895 5.733275 16 17 18 19 20 16 H 0.000000 17 C 2.175435 0.000000 18 H 2.488105 1.088346 0.000000 19 O 4.646744 4.385810 5.226544 0.000000 20 O 5.226619 3.994179 4.646575 2.301234 0.000000 21 C 5.540877 4.719378 5.540756 1.426122 1.426117 22 H 5.835609 4.910358 5.835519 2.073673 2.073672 23 H 6.490631 5.733200 6.490493 2.074213 2.074212 21 22 23 21 C 0.000000 22 H 1.098576 0.000000 23 H 1.098391 1.800458 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): 1.8938505 0.9988536 0.9364247 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 648.3599030374 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) = -500.491381468 A.U. after 12 cycles NFock= 12 Conv=0.79D-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= 1.45D-01 2.12D-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= 3.16D-02 5.23D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-04 2.34D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-09 5.19D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.66D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-15 3.73D-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 -0.007891234 -0.001383266 -0.006104628 2 6 -0.007892227 0.001382336 -0.006105509 3 6 0.008724694 -0.002441317 0.004127868 4 6 0.008721477 0.002440541 0.004125946 5 1 0.000359555 -0.000031131 0.000674871 6 1 0.000359520 0.000031154 0.000674899 7 1 0.000531034 0.000153965 0.000226657 8 1 0.000531224 -0.000153997 0.000226679 9 6 0.000377582 0.000101429 -0.000357601 10 1 -0.000336079 -0.000047506 0.000285998 11 1 -0.000049243 0.000008109 -0.000427377 12 6 0.000374869 -0.000101951 -0.000357418 13 1 -0.000049763 -0.000007956 -0.000427865 14 1 -0.000336836 0.000047351 0.000286426 15 6 0.000647343 0.001317928 0.000354709 16 1 -0.000283695 -0.000012307 -0.000217855 17 6 0.000648385 -0.001316887 0.000355674 18 1 -0.000283560 0.000012413 -0.000217770 19 8 -0.001297069 0.000602724 0.001242034 20 8 -0.001297628 -0.000602038 0.001241330 21 6 -0.001302446 0.000000385 0.000370562 22 1 -0.000152956 -0.000000011 0.000038542 23 1 -0.000102948 0.000000032 -0.000016171 ------------------------------------------------------------------- Cartesian Forces: Max 0.008724694 RMS 0.002461780 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 = 0.000003263 at pt 28 Maximum DWI gradient std dev = 0.020174222 at pt 24 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 0.79054 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796675 0.677056 -0.995659 2 6 0 -0.796668 -0.677219 -0.995516 3 6 0 1.284126 -1.382452 0.127220 4 6 0 1.284323 1.382462 0.126989 5 1 0 -0.439841 -1.372418 -1.733092 6 1 0 -0.439781 1.372125 -1.733325 7 1 0 1.152731 2.458307 0.022892 8 1 0 1.152376 -2.458297 0.023334 9 6 0 0.816275 0.779795 1.432338 10 1 0 1.503014 1.138848 2.212063 11 1 0 -0.165629 1.185115 1.699268 12 6 0 0.816317 -0.779479 1.432519 13 1 0 -0.165511 -1.184775 1.699768 14 1 0 1.503257 -1.138315 2.212167 15 6 0 2.135472 0.715420 -0.703570 16 1 0 2.643848 1.243894 -1.507759 17 6 0 2.135368 -0.715684 -0.703464 18 1 0 2.643638 -1.244353 -1.507591 19 8 0 -1.800642 1.151510 -0.160341 20 8 0 -1.800650 -1.151504 -0.160110 21 6 0 -2.391133 0.000063 0.440275 22 1 0 -2.189079 0.000172 1.520077 23 1 0 -3.474663 0.000051 0.259400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354275 0.000000 3 C 3.135628 2.467305 0.000000 4 C 2.467487 3.135734 2.764914 0.000000 5 H 2.207143 1.074544 2.536321 3.744597 0.000000 6 H 1.074544 2.207156 3.744486 2.536417 2.744543 7 H 2.830280 3.829991 3.844421 1.088850 4.504911 8 H 3.829828 2.830030 1.088849 3.844423 2.607551 9 C 2.916734 3.258674 2.568566 1.512023 4.028623 10 H 3.973828 4.344560 3.278938 2.110618 5.064128 11 H 2.814068 3.335920 3.341486 2.147876 4.289203 12 C 3.258725 2.916768 1.512027 2.568546 3.456964 13 H 3.336182 2.814343 2.147890 3.341610 3.448912 14 H 4.344584 3.973851 2.110598 3.278752 4.404032 15 C 2.946910 3.259160 2.411653 1.363535 3.471488 16 H 3.524309 3.973691 3.379303 2.130707 4.050309 17 C 3.259138 2.946797 1.363535 2.411669 2.850112 18 H 3.973618 3.524141 2.130716 3.379312 3.094365 19 O 1.389538 2.247161 4.002430 3.106913 3.270404 20 O 2.247162 1.389543 3.106724 4.002557 2.091620 21 C 2.250006 2.250006 3.939147 3.939309 3.227192 22 H 2.953962 2.953960 3.989343 3.989479 3.940425 23 H 3.033996 3.034001 4.957303 4.957473 3.881216 6 7 8 9 10 6 H 0.000000 7 H 2.607716 0.000000 8 H 4.504769 4.916604 0.000000 9 C 3.456871 2.217463 3.547322 0.000000 10 H 4.403971 2.579950 4.225273 1.099318 0.000000 11 H 3.448598 2.483813 4.221415 1.095296 1.746273 12 C 4.028617 3.547320 2.217468 1.559275 2.181564 13 H 4.289416 4.221578 2.483770 2.212455 2.906139 14 H 5.064051 4.225101 2.580011 2.181564 2.277163 15 C 2.850191 2.128657 3.401081 2.511280 3.013338 16 H 3.094527 2.457870 4.274921 3.492790 3.892251 17 C 3.471448 3.401086 2.128663 2.922005 3.512756 18 H 4.050233 4.274912 2.457896 4.009940 4.562510 19 O 2.091624 3.234765 4.667415 3.085945 4.067260 20 O 3.270423 4.667620 3.234459 3.621340 4.667666 21 C 3.227207 4.333145 4.332878 3.446686 4.427239 22 H 3.940422 4.410407 4.410174 3.106070 3.925173 23 H 3.881243 5.245163 5.244873 4.516187 5.466902 11 12 13 14 15 11 H 0.000000 12 C 2.212466 0.000000 13 H 2.369891 1.095296 0.000000 14 H 2.906299 1.099318 1.746281 0.000000 15 C 3.359957 2.921946 3.831618 3.512485 0.000000 16 H 4.263994 4.009881 4.907052 4.562205 1.088325 17 C 3.831547 2.511252 3.360002 3.013152 1.431105 18 H 4.906959 3.492772 4.264038 3.892084 2.178393 19 O 2.476397 3.621381 3.404686 4.667744 3.997283 20 O 3.404463 3.085998 2.476678 4.067391 4.390195 21 C 2.818205 3.446733 2.818432 4.427389 4.723376 22 H 2.351712 3.106112 2.351854 3.925364 4.915072 23 H 3.798329 4.516236 3.798547 5.467071 5.736958 16 17 18 19 20 16 H 0.000000 17 C 2.178391 0.000000 18 H 2.488247 1.088325 0.000000 19 O 4.645166 4.390168 5.225598 0.000000 20 O 5.225672 3.997175 4.644999 2.303014 0.000000 21 C 5.540126 4.723309 5.540007 1.426622 1.426618 22 H 5.837108 4.915021 5.837018 2.073709 2.073708 23 H 6.488927 5.736884 6.488790 2.074702 2.074701 21 22 23 21 C 0.000000 22 H 1.098544 0.000000 23 H 1.098523 1.800565 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): 1.8878894 0.9938484 0.9320463 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 647.5274618500 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) = -500.493132327 A.U. after 12 cycles NFock= 12 Conv=0.68D-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= 1.41D-01 2.03D-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= 3.07D-02 5.34D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.47D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-09 5.29D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-15 3.93D-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 -0.009293012 -0.001396271 -0.007167260 2 6 -0.009294478 0.001395270 -0.007168570 3 6 0.010133176 -0.002811999 0.004878789 4 6 0.010129903 0.002811199 0.004876654 5 1 0.000364288 -0.000056590 0.000681983 6 1 0.000364247 0.000056640 0.000681959 7 1 0.000695291 0.000198832 0.000316567 8 1 0.000695473 -0.000198856 0.000316594 9 6 0.000581425 0.000117732 -0.000343920 10 1 -0.000411828 -0.000049121 0.000359675 11 1 -0.000056345 0.000001536 -0.000525273 12 6 0.000578954 -0.000118299 -0.000343510 13 1 -0.000056848 -0.000001429 -0.000525679 14 1 -0.000412503 0.000049014 0.000360129 15 6 0.000848312 0.001399753 0.000324447 16 1 -0.000277310 -0.000005292 -0.000233471 17 6 0.000849130 -0.001398664 0.000325432 18 1 -0.000277216 0.000005399 -0.000233390 19 8 -0.001596966 0.000685914 0.001502590 20 8 -0.001597355 -0.000685165 0.001501882 21 6 -0.001632928 0.000000381 0.000408965 22 1 -0.000206118 -0.000000013 0.000044492 23 1 -0.000127292 0.000000028 -0.000039085 ------------------------------------------------------------------- Cartesian Forces: Max 0.010133176 RMS 0.002879015 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 = 0.000002848 at pt 28 Maximum DWI gradient std dev = 0.014783002 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.05404 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811989 0.674223 -1.007034 2 6 0 -0.811985 -0.674388 -1.006893 3 6 0 1.300678 -1.386919 0.135092 4 6 0 1.300870 1.386929 0.134858 5 1 0 -0.431679 -1.377445 -1.724319 6 1 0 -0.431620 1.377152 -1.724553 7 1 0 1.166804 2.462335 0.029484 8 1 0 1.166453 -2.462325 0.029927 9 6 0 0.817305 0.779944 1.431815 10 1 0 1.495326 1.138226 2.219607 11 1 0 -0.167146 1.185138 1.689146 12 6 0 0.817343 -0.779629 1.431997 13 1 0 -0.167038 -1.184796 1.689639 14 1 0 1.495558 -1.137696 2.219720 15 6 0 2.136841 0.717705 -0.703014 16 1 0 2.639166 1.244030 -1.512368 17 6 0 2.136738 -0.717967 -0.702907 18 1 0 2.638956 -1.244488 -1.512199 19 8 0 -1.802648 1.152361 -0.158477 20 8 0 -1.802656 -1.152354 -0.158247 21 6 0 -2.393874 0.000063 0.440887 22 1 0 -2.193308 0.000171 1.520924 23 1 0 -3.477281 0.000051 0.258458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348611 0.000000 3 C 3.164826 2.505030 0.000000 4 C 2.505202 3.164929 2.773848 0.000000 5 H 2.206463 1.074068 2.541370 3.755000 0.000000 6 H 1.074068 2.206474 3.754893 2.541461 2.754597 7 H 2.861353 3.850807 3.853029 1.088841 4.513855 8 H 3.850644 2.861107 1.088841 3.853029 2.609286 9 C 2.934921 3.273677 2.571077 1.511411 4.021874 10 H 3.993772 4.361142 3.280160 2.108517 5.059299 11 H 2.818908 3.338005 3.344408 2.147464 4.276512 12 C 3.273726 2.934956 1.511415 2.571058 3.446704 13 H 3.338257 2.819177 2.147477 3.344527 3.429615 14 H 4.361166 3.993801 2.108498 3.279982 4.396268 15 C 2.964780 3.275033 2.414753 1.359683 3.468431 16 H 3.534192 3.980738 3.380469 2.127160 4.043160 17 C 3.275008 2.964671 1.359683 2.414769 2.841648 18 H 3.980662 3.534027 2.127168 3.380477 3.080824 19 O 1.389269 2.244601 4.020542 3.126161 3.275872 20 O 2.244603 1.389273 3.125979 4.020663 2.093519 21 C 2.247960 2.247960 3.958149 3.958305 3.230457 22 H 2.958540 2.958537 4.006555 4.006688 3.941163 23 H 3.026509 3.026513 4.976725 4.976889 3.886463 6 7 8 9 10 6 H 0.000000 7 H 2.609450 0.000000 8 H 4.513715 4.924660 0.000000 9 C 3.446611 2.217909 3.549578 0.000000 10 H 4.396203 2.580276 4.226917 1.099407 0.000000 11 H 3.429308 2.482969 4.223208 1.095237 1.745682 12 C 4.021867 3.549576 2.217915 1.559572 2.181321 13 H 4.276714 4.223365 2.482927 2.212601 2.905297 14 H 5.059225 4.226752 2.580339 2.181321 2.275922 15 C 2.841726 2.126325 3.404621 2.510487 3.021604 16 H 3.080985 2.455488 4.276053 3.493246 3.904766 17 C 3.468392 3.404627 2.126331 2.922615 3.521072 18 H 4.043084 4.276044 2.455513 4.010481 4.572919 19 O 2.093523 3.251001 4.681561 3.087373 4.065971 20 O 3.275889 4.681764 3.250699 3.623019 4.666651 21 C 3.230471 4.348616 4.348353 3.449901 4.425510 22 H 3.941159 4.424590 4.424360 3.111233 3.922926 23 H 3.886488 5.261445 5.261159 4.519786 5.465196 11 12 13 14 15 11 H 0.000000 12 C 2.212612 0.000000 13 H 2.369934 1.095237 0.000000 14 H 2.905452 1.099407 1.745689 0.000000 15 C 3.353995 2.922559 3.827813 3.520813 0.000000 16 H 4.257763 4.010426 4.901716 4.572629 1.088303 17 C 3.827741 2.510462 3.354040 3.021428 1.435671 18 H 4.901622 3.493230 4.257808 3.904610 2.181078 19 O 2.467722 3.623057 3.398979 4.666727 4.000627 20 O 3.398767 3.087425 2.467992 4.066099 4.394716 21 C 2.814403 3.449946 2.814617 4.425655 4.727673 22 H 2.353248 3.111272 2.353377 3.923110 4.920462 23 H 3.795825 4.519832 3.796031 5.465359 5.740890 16 17 18 19 20 16 H 0.000000 17 C 2.181076 0.000000 18 H 2.488518 1.088302 0.000000 19 O 4.644473 4.394689 5.225447 0.000000 20 O 5.225522 4.000521 4.644307 2.304715 0.000000 21 C 5.540230 4.727608 5.540111 1.427087 1.427083 22 H 5.839593 4.920411 5.839503 2.073776 2.073774 23 H 6.488006 5.740817 6.487870 2.075103 2.075102 21 22 23 21 C 0.000000 22 H 1.098502 0.000000 23 H 1.098659 1.800668 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): 1.8817282 0.9886430 0.9275369 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 646.6438221904 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) = -500.495102014 A.U. after 12 cycles NFock= 12 Conv=0.37D-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= 1.36D-01 1.94D-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= 2.98D-02 5.42D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.03D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-06 1.40D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.75D-09 5.27D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.010180428 -0.001253334 -0.007833950 2 6 -0.010182083 0.001252264 -0.007835427 3 6 0.010945967 -0.002987464 0.005357381 4 6 0.010942769 0.002986691 0.005355151 5 1 0.000313837 -0.000058950 0.000633304 6 1 0.000313790 0.000059022 0.000633242 7 1 0.000844574 0.000232869 0.000404004 8 1 0.000844765 -0.000232885 0.000404043 9 6 0.000804443 0.000126993 -0.000276861 10 1 -0.000470235 -0.000045861 0.000416616 11 1 -0.000055725 -0.000007986 -0.000601324 12 6 0.000802190 -0.000127598 -0.000276290 13 1 -0.000056202 0.000008057 -0.000601663 14 1 -0.000470845 0.000045797 0.000417080 15 6 0.001028418 0.001360266 0.000253943 16 1 -0.000240646 0.000001470 -0.000225256 17 6 0.001029056 -0.001359177 0.000254925 18 1 -0.000240578 -0.000001365 -0.000225176 19 8 -0.001825168 0.000704840 0.001679115 20 8 -0.001825446 -0.000704015 0.001678359 21 6 -0.001918331 0.000000353 0.000408280 22 1 -0.000256797 -0.000000012 0.000047324 23 1 -0.000147325 0.000000026 -0.000066819 ------------------------------------------------------------------- Cartesian Forces: Max 0.010945967 RMS 0.003132960 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 = 0.000002357 at pt 28 Maximum DWI gradient std dev = 0.011601478 at pt 25 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.31754 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827373 0.671908 -1.018514 2 6 0 -0.827371 -0.672074 -1.018376 3 6 0 1.317070 -1.391273 0.143045 4 6 0 1.317257 1.391281 0.142808 5 1 0 -0.425341 -1.381647 -1.716774 6 1 0 -0.425283 1.381353 -1.717009 7 1 0 1.182497 2.466580 0.037147 8 1 0 1.182149 -2.466571 0.037590 9 6 0 0.818608 0.780088 1.431443 10 1 0 1.487257 1.137747 2.227603 11 1 0 -0.168543 1.185000 1.678469 12 6 0 0.818643 -0.779774 1.431626 13 1 0 -0.168443 -1.184658 1.678957 14 1 0 1.487480 -1.137218 2.227725 15 6 0 2.138391 0.719720 -0.702628 16 1 0 2.635525 1.244226 -1.516327 17 6 0 2.138288 -0.719980 -0.702519 18 1 0 2.635317 -1.244682 -1.516156 19 8 0 -1.804750 1.153152 -0.156569 20 8 0 -1.804759 -1.153144 -0.156339 21 6 0 -2.396840 0.000064 0.441436 22 1 0 -2.198142 0.000171 1.521762 23 1 0 -3.480062 0.000051 0.257061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343982 0.000000 3 C 3.194460 2.542592 0.000000 4 C 2.542756 3.194560 2.782554 0.000000 5 H 2.205965 1.073724 2.548532 3.766141 0.000000 6 H 1.073724 2.205975 3.766039 2.548619 2.762999 7 H 2.893932 3.873609 3.861652 1.088849 4.524403 8 H 3.873446 2.893692 1.088848 3.861651 2.615125 9 C 2.953515 3.289322 2.573566 1.510891 4.016439 10 H 4.013950 4.378280 3.281812 2.107024 5.056035 11 H 2.823303 3.340022 3.346902 2.146720 4.263953 12 C 3.289367 2.953552 1.510894 2.573548 3.438338 13 H 3.340266 2.823567 2.146733 3.347016 3.411128 14 H 4.378304 4.013983 2.107006 3.281640 4.390638 15 C 2.982922 3.291281 2.417855 1.356472 3.466548 16 H 3.545001 3.988962 3.381966 2.124190 4.037857 17 C 3.291254 2.982817 1.356471 2.417870 2.835262 18 H 3.988883 3.544838 2.124198 3.381974 3.070282 19 O 1.389177 2.242639 4.038518 3.145356 3.280582 20 O 2.242642 1.389180 3.145179 4.038635 2.095224 21 C 2.246343 2.246342 3.977183 3.977334 3.233235 22 H 2.963654 2.963651 4.024139 4.024269 3.942127 23 H 3.019146 3.019149 4.996124 4.996283 3.890558 6 7 8 9 10 6 H 0.000000 7 H 2.615288 0.000000 8 H 4.524264 4.933151 0.000000 9 C 3.438246 2.218273 3.551871 0.000000 10 H 4.390571 2.580073 4.228518 1.099492 0.000000 11 H 3.410827 2.482276 4.225023 1.095190 1.745123 12 C 4.016431 3.551869 2.218278 1.559862 2.181172 13 H 4.264148 4.225176 2.482234 2.212636 2.904465 14 H 5.055965 4.228357 2.580136 2.181173 2.274965 15 C 2.835339 2.124269 3.408045 2.509926 3.030672 16 H 3.070443 2.453308 4.277496 3.493703 3.917508 17 C 3.466509 3.408050 2.124275 2.923279 3.529959 18 H 4.037781 4.277488 2.453332 4.011044 4.583639 19 O 2.095228 3.268985 4.696984 3.089170 4.064705 20 O 3.280597 4.697183 3.268688 3.624982 4.665697 21 C 3.233246 4.365639 4.365380 3.453645 4.423904 22 H 3.942122 4.440268 4.440040 3.117244 3.921028 23 H 3.890581 5.279354 5.279073 4.523958 5.463666 11 12 13 14 15 11 H 0.000000 12 C 2.212646 0.000000 13 H 2.369658 1.095190 0.000000 14 H 2.904615 1.099492 1.745129 0.000000 15 C 3.347842 2.923227 3.823621 3.529713 0.000000 16 H 4.251238 4.010993 4.896075 4.583362 1.088281 17 C 3.823549 2.509903 3.347889 3.030507 1.439701 18 H 4.895980 3.493689 4.251285 3.917363 2.183493 19 O 2.458770 3.625018 3.392935 4.665772 4.004298 20 O 3.392733 3.089219 2.459031 4.064831 4.399372 21 C 2.810629 3.453687 2.810832 4.424046 4.732347 22 H 2.355345 3.117280 2.355464 3.921205 4.926579 23 H 3.793503 4.524002 3.793698 5.463824 5.745080 16 17 18 19 20 16 H 0.000000 17 C 2.183491 0.000000 18 H 2.488908 1.088281 0.000000 19 O 4.644705 4.399346 5.226116 0.000000 20 O 5.226191 4.004193 4.644540 2.306296 0.000000 21 C 5.541253 4.732282 5.541134 1.427513 1.427509 22 H 5.843116 4.926528 5.843025 2.073865 2.073864 23 H 6.487934 5.745007 6.487798 2.075428 2.075428 21 22 23 21 C 0.000000 22 H 1.098447 0.000000 23 H 1.098801 1.800774 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): 1.8754289 0.9832390 0.9229091 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 645.7139089224 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) = -500.497195503 A.U. after 11 cycles NFock= 11 Conv=0.91D-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= 1.31D-01 1.83D-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= 2.90D-02 5.51D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-06 1.36D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-09 5.14D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.010651058 -0.001042704 -0.008157059 2 6 -0.010652769 0.001041537 -0.008158528 3 6 0.011293415 -0.002997092 0.005600696 4 6 0.011290382 0.002996397 0.005598480 5 1 0.000224585 -0.000047973 0.000540934 6 1 0.000224535 0.000048086 0.000540823 7 1 0.000971962 0.000254469 0.000482769 8 1 0.000972174 -0.000254454 0.000482825 9 6 0.001029605 0.000128761 -0.000172115 10 1 -0.000510515 -0.000038467 0.000455457 11 1 -0.000048172 -0.000019225 -0.000654953 12 6 0.001027555 -0.000129425 -0.000171464 13 1 -0.000048609 0.000019275 -0.000655236 14 1 -0.000511067 0.000038444 0.000455914 15 6 0.001175770 0.001246615 0.000170732 16 1 -0.000185154 0.000007504 -0.000201085 17 6 0.001176224 -0.001245586 0.000171736 18 1 -0.000185100 -0.000007399 -0.000201003 19 8 -0.001982916 0.000669848 0.001775674 20 8 -0.001983074 -0.000668922 0.001774830 21 6 -0.002161336 0.000000282 0.000370893 22 1 -0.000302866 -0.000000002 0.000046744 23 1 -0.000163572 0.000000030 -0.000097065 ------------------------------------------------------------------- Cartesian Forces: Max 0.011293415 RMS 0.003255217 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 = 0.000001872 at pt 28 Maximum DWI gradient std dev = 0.009374482 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.58104 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842820 0.670042 -1.030039 2 6 0 -0.842821 -0.670210 -1.029902 3 6 0 1.333306 -1.395457 0.151041 4 6 0 1.333489 1.395464 0.150801 5 1 0 -0.421037 -1.385038 -1.710727 6 1 0 -0.420980 1.384744 -1.710962 7 1 0 1.199796 2.470988 0.045867 8 1 0 1.199452 -2.470980 0.046311 9 6 0 0.820203 0.780223 1.431241 10 1 0 1.478864 1.137443 2.235984 11 1 0 -0.169773 1.184693 1.667294 12 6 0 0.820235 -0.779910 1.431424 13 1 0 -0.169681 -1.184351 1.667777 14 1 0 1.479079 -1.136914 2.236115 15 6 0 2.140107 0.721480 -0.702387 16 1 0 2.632959 1.244477 -1.519627 17 6 0 2.140005 -0.721739 -0.702277 18 1 0 2.632751 -1.244932 -1.519455 19 8 0 -1.806942 1.153864 -0.154634 20 8 0 -1.806951 -1.153854 -0.154406 21 6 0 -2.400059 0.000064 0.441896 22 1 0 -2.203609 0.000171 1.522561 23 1 0 -3.483030 0.000052 0.255171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340252 0.000000 3 C 3.224401 2.579949 0.000000 4 C 2.580105 3.224499 2.790922 0.000000 5 H 2.205582 1.073500 2.558125 3.778205 0.000000 6 H 1.073501 2.205590 3.778107 2.558210 2.769781 7 H 2.928013 3.898292 3.870179 1.088869 4.536701 8 H 3.898130 2.927778 1.088868 3.870177 2.625345 9 C 2.972488 3.305545 2.575999 1.510468 4.012604 10 H 4.034302 4.395889 3.283863 2.106110 5.054608 11 H 2.827271 3.341934 3.348946 2.145687 4.251784 12 C 3.305588 2.972527 1.510470 2.575982 3.432207 13 H 3.342170 2.827531 2.145699 3.349057 3.393780 14 H 4.395915 4.034340 2.106093 3.283698 4.387432 15 C 3.001309 3.307858 2.420886 1.353815 3.466068 16 H 3.556784 3.998362 3.383709 2.121732 4.034570 17 C 3.307829 3.001207 1.353814 2.420900 2.831232 18 H 3.998281 3.556624 2.121739 3.383715 3.062978 19 O 1.389226 2.241176 4.056307 3.164485 3.284536 20 O 2.241178 1.389227 3.164313 4.056419 2.096745 21 C 2.245096 2.245094 3.996259 3.996405 3.235555 22 H 2.969216 2.969213 4.042105 4.042231 3.943415 23 H 3.011870 3.011871 5.015514 5.015668 3.893460 6 7 8 9 10 6 H 0.000000 7 H 2.625508 0.000000 8 H 4.536564 4.941967 0.000000 9 C 3.432116 2.218566 3.554178 0.000000 10 H 4.387363 2.579309 4.230065 1.099569 0.000000 11 H 3.393485 2.481793 4.226855 1.095157 1.744605 12 C 4.012597 3.554176 2.218571 1.560133 2.181135 13 H 4.251973 4.227003 2.481751 2.212548 2.903667 14 H 5.054542 4.229910 2.579372 2.181136 2.274357 15 C 2.831309 2.122462 3.411331 2.509575 3.040443 16 H 3.063140 2.451338 4.279220 3.494172 3.930396 17 C 3.466030 3.411336 2.122468 2.923981 3.539356 18 H 4.034494 4.279212 2.451360 4.011632 4.594616 19 O 2.096748 3.288691 4.713626 3.091358 4.063477 20 O 3.284549 4.713821 3.288398 3.627239 4.664824 21 C 3.235566 4.384205 4.383950 3.457967 4.422491 22 H 3.943410 4.457435 4.457210 3.124142 3.919563 23 H 3.893482 5.298886 5.298609 4.528755 5.462388 11 12 13 14 15 11 H 0.000000 12 C 2.212558 0.000000 13 H 2.369044 1.095156 0.000000 14 H 2.903813 1.099570 1.744610 0.000000 15 C 3.341481 2.923933 3.819030 3.539121 0.000000 16 H 4.244449 4.011585 4.890147 4.594351 1.088261 17 C 3.818955 2.509553 3.341529 3.040286 1.443219 18 H 4.890050 3.494160 4.244496 3.930259 2.185652 19 O 2.449631 3.627274 3.386599 4.664898 4.008265 20 O 3.386406 3.091406 2.449884 4.063602 4.404137 21 C 2.806977 3.458008 2.807171 4.422629 4.737397 22 H 2.358078 3.124174 2.358187 3.919734 4.933412 23 H 3.791457 4.528797 3.791642 5.462541 5.749526 16 17 18 19 20 16 H 0.000000 17 C 2.185651 0.000000 18 H 2.489409 1.088260 0.000000 19 O 4.645873 4.404111 5.227603 0.000000 20 O 5.227678 4.008160 4.645709 2.307718 0.000000 21 C 5.543230 4.737332 5.543112 1.427897 1.427894 22 H 5.847700 4.933360 5.847609 2.073966 2.073965 23 H 6.488746 5.749454 6.488611 2.075691 2.075691 21 22 23 21 C 0.000000 22 H 1.098376 0.000000 23 H 1.098951 1.800888 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): 1.8690605 0.9776440 0.9181773 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 644.7443619150 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) = -500.499338540 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= 1.27D-01 1.72D-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= 2.82D-02 5.59D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-04 2.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.98D-07 1.35D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-09 4.91D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-15 3.43D-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 -0.010799029 -0.000822183 -0.008199556 2 6 -0.010800439 0.000821261 -0.008201011 3 6 0.011293298 -0.002877748 0.005653737 4 6 0.011290607 0.002877106 0.005651579 5 1 0.000113045 -0.000031609 0.000420031 6 1 0.000112952 0.000031595 0.000419985 7 1 0.001072407 0.000263040 0.000548137 8 1 0.001072614 -0.000263142 0.000548198 9 6 0.001243767 0.000123825 -0.000046077 10 1 -0.000532830 -0.000028174 0.000476401 11 1 -0.000034729 -0.000030998 -0.000686539 12 6 0.001241916 -0.000124374 -0.000045223 13 1 -0.000035171 0.000030973 -0.000686785 14 1 -0.000533311 0.000028142 0.000476850 15 6 0.001286391 0.001097052 0.000093184 16 1 -0.000121022 0.000012566 -0.000167989 17 6 0.001286919 -0.001095939 0.000094030 18 1 -0.000120976 -0.000012508 -0.000167905 19 8 -0.002076441 0.000595069 0.001802146 20 8 -0.002076782 -0.000594276 0.001801423 21 6 -0.002363781 0.000000353 0.000300597 22 1 -0.000343034 -0.000000033 0.000042841 23 1 -0.000176372 0.000000001 -0.000128055 ------------------------------------------------------------------- Cartesian Forces: Max 0.011293298 RMS 0.003276163 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 = 0.000001441 at pt 28 Maximum DWI gradient std dev = 0.007797155 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.84455 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858326 0.668555 -1.041546 2 6 0 -0.858328 -0.668724 -1.041412 3 6 0 1.349386 -1.399422 0.159044 4 6 0 1.349566 1.399428 0.158801 5 1 0 -0.418909 -1.387671 -1.706379 6 1 0 -0.418854 1.387376 -1.706616 7 1 0 1.218625 2.475486 0.055594 8 1 0 1.218284 -2.475479 0.056039 9 6 0 0.822102 0.780344 1.431220 10 1 0 1.470233 1.137336 2.244663 11 1 0 -0.170784 1.184213 1.655706 12 6 0 0.822131 -0.780032 1.431405 13 1 0 -0.170699 -1.183871 1.656186 14 1 0 1.470440 -1.136808 2.244801 15 6 0 2.141977 0.723005 -0.702262 16 1 0 2.631461 1.244780 -1.522278 17 6 0 2.141876 -0.723262 -0.702151 18 1 0 2.631254 -1.245233 -1.522105 19 8 0 -1.809213 1.154482 -0.152692 20 8 0 -1.809222 -1.154472 -0.152465 21 6 0 -2.403551 0.000065 0.442237 22 1 0 -2.209731 0.000171 1.523287 23 1 0 -3.486204 0.000052 0.252746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337278 0.000000 3 C 3.254526 2.617063 0.000000 4 C 2.617211 3.254621 2.798851 0.000000 5 H 2.205256 1.073385 2.570372 3.791348 0.000000 6 H 1.073386 2.205262 3.791254 2.570454 2.775047 7 H 2.963518 3.924692 3.878494 1.088897 4.550829 8 H 3.924532 2.963289 1.088897 3.878492 2.640046 9 C 2.991807 3.322281 2.578341 1.510144 4.010602 10 H 4.054764 4.413880 3.286267 2.105724 5.055220 11 H 2.830864 3.343731 3.350535 2.144413 4.240256 12 C 3.322322 2.991848 1.510147 2.578324 3.428570 13 H 3.343960 2.831121 2.144424 3.350642 3.377867 14 H 4.413906 4.054807 2.105707 3.286108 4.386844 15 C 3.019917 3.324720 2.423788 1.351626 3.467180 16 H 3.569559 4.008909 3.385611 2.119716 4.033415 17 C 3.324689 3.019818 1.351625 2.423800 2.829758 18 H 4.008827 3.569400 2.119722 3.385617 3.059042 19 O 1.389379 2.240108 4.073863 3.183538 3.287770 20 O 2.240111 1.389380 3.183370 4.073970 2.098095 21 C 2.244151 2.244149 4.015383 4.015525 3.237463 22 H 2.975131 2.975128 4.060459 4.060583 3.945110 23 H 3.004635 3.004636 5.034902 5.035052 3.895157 6 7 8 9 10 6 H 0.000000 7 H 2.640209 0.000000 8 H 4.550694 4.950965 0.000000 9 C 3.428480 2.218803 3.556468 0.000000 10 H 4.386772 2.577979 4.231547 1.099639 0.000000 11 H 3.377576 2.481573 4.228686 1.095137 1.744134 12 C 4.010595 3.556467 2.218808 1.560376 2.181221 13 H 4.240440 4.228831 2.481531 2.212330 2.902924 14 H 5.055159 4.231396 2.578042 2.181222 2.274144 15 C 2.829835 2.120876 3.414459 2.509404 3.050783 16 H 3.059204 2.449576 4.281177 3.494658 3.943329 17 C 3.467143 3.414463 2.120881 2.924707 3.549175 18 H 4.033340 4.281169 2.449597 4.012247 4.605773 19 O 2.098098 3.310021 4.731377 3.093958 4.062311 20 O 3.287780 4.731568 3.309732 3.629798 4.664057 21 C 3.237472 4.404244 4.403993 3.462912 4.421349 22 H 3.945105 4.476040 4.475817 3.131957 3.918630 23 H 3.895177 5.319968 5.319695 4.534221 5.461448 11 12 13 14 15 11 H 0.000000 12 C 2.212340 0.000000 13 H 2.368084 1.095137 0.000000 14 H 2.903065 1.099640 1.744139 0.000000 15 C 3.334905 2.924662 3.814043 3.548950 0.000000 16 H 4.237432 4.012204 4.883961 4.605520 1.088241 17 C 3.813967 2.509385 3.334954 3.050635 1.446267 18 H 4.883862 3.494647 4.237481 3.943200 2.187578 19 O 2.440418 3.629832 3.380039 4.664130 4.012493 20 O 3.379853 3.094005 2.440664 4.062436 4.408988 21 C 2.803563 3.462951 2.803748 4.421484 4.742821 22 H 2.361524 3.131987 2.361623 3.918796 4.940943 23 H 3.789795 4.534261 3.789973 5.461599 5.754227 16 17 18 19 20 16 H 0.000000 17 C 2.187576 0.000000 18 H 2.490013 1.088241 0.000000 19 O 4.647957 4.408961 5.229883 0.000000 20 O 5.229958 4.012390 4.647793 2.308954 0.000000 21 C 5.546168 4.742756 5.546050 1.428236 1.428234 22 H 5.853345 4.940892 5.853253 2.074068 2.074066 23 H 6.490445 5.754155 6.490310 2.075907 2.075907 21 22 23 21 C 0.000000 22 H 1.098287 0.000000 23 H 1.099111 1.801017 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): 1.8626914 0.9718698 0.9133556 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 643.7424904409 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) = -500.501475523 A.U. after 11 cycles NFock= 11 Conv=0.67D-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= 1.23D-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= 2.76D-02 5.67D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-04 2.07D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.79D-07 1.39D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-09 4.64D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.87D-16 3.24D-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 -0.010706089 -0.000623266 -0.008026789 2 6 -0.010707442 0.000622190 -0.008028020 3 6 0.011044039 -0.002667548 0.005562440 4 6 0.011041582 0.002667040 0.005560462 5 1 -0.000006743 -0.000015017 0.000285838 6 1 -0.000006816 0.000015098 0.000285721 7 1 0.001143068 0.000259421 0.000597139 8 1 0.001143302 -0.000259431 0.000597216 9 6 0.001438247 0.000113437 0.000087202 10 1 -0.000538119 -0.000016495 0.000480988 11 1 -0.000016693 -0.000042158 -0.000697311 12 6 0.001436573 -0.000114082 0.000087992 13 1 -0.000017070 0.000042144 -0.000697527 14 1 -0.000538559 0.000016505 0.000481406 15 6 0.001362746 0.000938057 0.000030945 16 1 -0.000056479 0.000016529 -0.000131565 17 6 0.001363082 -0.000937121 0.000031879 18 1 -0.000056430 -0.000016455 -0.000131475 19 8 -0.002115931 0.000496198 0.001772086 20 8 -0.002116125 -0.000495280 0.001771238 21 6 -0.002527393 0.000000218 0.000202720 22 1 -0.000376757 -0.000000005 0.000035987 23 1 -0.000185994 0.000000019 -0.000158571 ------------------------------------------------------------------- Cartesian Forces: Max 0.011044039 RMS 0.003222636 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= -0.0001277884 Current lowest Hessian eigenvalue = 0.0000966009 Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001079 at pt 28 Maximum DWI gradient std dev = 0.006560989 at pt 47 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 2.10805 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873885 0.667379 -1.052980 2 6 0 -0.873889 -0.667549 -1.052847 3 6 0 1.365312 -1.403127 0.167025 4 6 0 1.365488 1.403133 0.166778 5 1 0 -0.419030 -1.389625 -1.703862 6 1 0 -0.418977 1.389330 -1.704100 7 1 0 1.238849 2.479991 0.066237 8 1 0 1.238512 -2.479985 0.066684 9 6 0 0.824316 0.780446 1.431389 10 1 0 1.461470 1.137438 2.253540 11 1 0 -0.171517 1.183562 1.643820 12 6 0 0.824343 -0.780135 1.431575 13 1 0 -0.171440 -1.183221 1.644296 14 1 0 1.461671 -1.136910 2.253686 15 6 0 2.143991 0.724319 -0.702227 16 1 0 2.630991 1.245128 -1.524309 17 6 0 2.143890 -0.724575 -0.702114 18 1 0 2.630785 -1.245581 -1.524134 19 8 0 -1.811556 1.154998 -0.150762 20 8 0 -1.811565 -1.154986 -0.150536 21 6 0 -2.407335 0.000065 0.442429 22 1 0 -2.216525 0.000170 1.523903 23 1 0 -3.489597 0.000052 0.249742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334928 0.000000 3 C 3.284723 2.653899 0.000000 4 C 2.654041 3.284816 2.806260 0.000000 5 H 2.204950 1.073364 2.585396 3.805692 0.000000 6 H 1.073365 2.204955 3.805602 2.585477 2.778955 7 H 3.000309 3.952597 3.886484 1.088931 4.566808 8 H 3.952438 3.000085 1.088930 3.886482 2.659166 9 C 3.011438 3.339464 2.580559 1.509916 4.010601 10 H 4.075281 4.432164 3.288961 2.105797 5.057999 11 H 2.834166 3.345437 3.351675 2.142953 4.229601 12 C 3.339504 3.011481 1.509918 2.580543 3.427596 13 H 3.345661 2.834420 2.142964 3.351780 3.363639 14 H 4.432191 4.075328 2.105781 3.288807 4.388973 15 C 3.038724 3.341830 2.426513 1.349824 3.470029 16 H 3.583308 4.020546 3.387596 2.118074 4.034450 17 C 3.341797 3.038627 1.349822 2.426525 2.830962 18 H 4.020462 3.583151 2.118079 3.387602 3.058500 19 O 1.389603 2.239342 4.091146 3.202500 3.290342 20 O 2.239345 1.389603 3.202337 4.091250 2.099293 21 C 2.243440 2.243438 4.034558 4.034696 3.239006 22 H 2.981305 2.981302 4.079205 4.079327 3.947276 23 H 2.997393 2.997392 5.054295 5.054441 3.895659 6 7 8 9 10 6 H 0.000000 7 H 2.659327 0.000000 8 H 4.566677 4.959976 0.000000 9 C 3.427507 2.218993 3.558706 0.000000 10 H 4.388900 2.576102 4.232942 1.099700 0.000000 11 H 3.363353 2.481658 4.230498 1.095131 1.743713 12 C 4.010596 3.558705 2.218998 1.560581 2.181432 13 H 4.229782 4.230639 2.481617 2.211979 2.902246 14 H 5.057943 4.232795 2.576166 2.181433 2.274348 15 C 2.831041 2.119482 3.417408 2.509384 3.061545 16 H 3.058663 2.448016 4.283308 3.495161 3.956200 17 C 3.469993 3.417412 2.119487 2.925440 3.559309 18 H 4.034376 4.283300 2.448035 4.012883 4.617023 19 O 2.099296 3.332816 4.750083 3.096984 4.061240 20 O 3.290351 4.750271 3.332533 3.632665 4.663427 21 C 3.239014 4.425631 4.425385 3.468516 4.420565 22 H 3.947271 4.495988 4.495769 3.140717 3.918341 23 H 3.895678 5.342469 5.342201 4.540391 5.460945 11 12 13 14 15 11 H 0.000000 12 C 2.211988 0.000000 13 H 2.366784 1.095131 0.000000 14 H 2.902384 1.099701 1.743718 0.000000 15 C 3.328125 2.925399 3.808687 3.559094 0.000000 16 H 4.230234 4.012844 4.877557 4.616780 1.088223 17 C 3.808609 2.509366 3.328175 3.061405 1.448894 18 H 4.877455 3.495152 4.230284 3.956079 2.189294 19 O 2.431268 3.632697 3.373349 4.663499 4.016957 20 O 3.373170 3.097030 2.431508 4.061364 4.413906 21 C 2.800516 3.468554 2.800693 4.420698 4.748615 22 H 2.365767 3.140745 2.365858 3.918502 4.949156 23 H 3.788642 4.540430 3.788811 5.461092 5.759177 16 17 18 19 20 16 H 0.000000 17 C 2.189293 0.000000 18 H 2.490710 1.088223 0.000000 19 O 4.650911 4.413879 5.232907 0.000000 20 O 5.232982 4.016854 4.650747 2.309984 0.000000 21 C 5.550042 4.748550 5.549924 1.428530 1.428528 22 H 5.860028 4.949104 5.859935 2.074158 2.074157 23 H 6.493002 5.759105 6.492867 2.076085 2.076085 21 22 23 21 C 0.000000 22 H 1.098178 0.000000 23 H 1.099282 1.801166 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): 1.8563838 0.9659302 0.9084566 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 642.7154468339 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) = -500.503566455 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= 1.19D-01 1.50D-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= 2.70D-02 5.76D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.57D-07 1.41D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.60D-09 4.34D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.40D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.27D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.010440337 -0.000457925 -0.007699791 2 6 -0.010441362 0.000457068 -0.007700904 3 6 0.010623347 -0.002401302 0.005368593 4 6 0.010621229 0.002400873 0.005366771 5 1 -0.000123748 -0.000001551 0.000151257 6 1 -0.000123853 0.000001533 0.000151188 7 1 0.001183421 0.000245066 0.000628564 8 1 0.001183647 -0.000245153 0.000628643 9 6 0.001608488 0.000099650 0.000216661 10 1 -0.000527963 -0.000005048 0.000471744 11 1 0.000004663 -0.000051942 -0.000689381 12 6 0.001606980 -0.000100193 0.000217515 13 1 0.000004293 0.000051876 -0.000689585 14 1 -0.000528351 0.000005044 0.000472138 15 6 0.001409846 0.000786252 -0.000011564 16 1 0.000002570 0.000019238 -0.000095938 17 6 0.001410243 -0.000785303 -0.000010759 18 1 0.000002620 -0.000019199 -0.000095843 19 8 -0.002112282 0.000387102 0.001699520 20 8 -0.002112611 -0.000386311 0.001698802 21 6 -0.002654146 0.000000256 0.000083477 22 1 -0.000404089 -0.000000026 0.000026701 23 1 -0.000192605 -0.000000004 -0.000187809 ------------------------------------------------------------------- Cartesian Forces: Max 0.010623347 RMS 0.003117043 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 = 0.000000796 at pt 33 Maximum DWI gradient std dev = 0.005544373 at pt 47 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 = 2.37156 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889493 0.666456 -1.064292 2 6 0 -0.889499 -0.666628 -1.064160 3 6 0 1.381080 -1.406541 0.174959 4 6 0 1.381253 1.406546 0.174710 5 1 0 -0.421408 -1.391001 -1.703227 6 1 0 -0.421357 1.390705 -1.703467 7 1 0 1.260284 2.484414 0.077680 8 1 0 1.259951 -2.484408 0.078128 9 6 0 0.826857 0.780527 1.431751 10 1 0 1.452701 1.137743 2.262516 11 1 0 -0.171913 1.182751 1.631768 12 6 0 0.826882 -0.780217 1.431938 13 1 0 -0.171842 -1.182411 1.632241 14 1 0 1.452895 -1.137214 2.262669 15 6 0 2.146142 0.725447 -0.702251 16 1 0 2.631476 1.245517 -1.525764 17 6 0 2.146042 -0.725702 -0.702138 18 1 0 2.631271 -1.245969 -1.525587 19 8 0 -1.813962 1.155406 -0.148859 20 8 0 -1.813971 -1.155394 -0.148633 21 6 0 -2.411425 0.000065 0.442436 22 1 0 -2.224013 0.000170 1.524372 23 1 0 -3.493219 0.000052 0.246113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333083 0.000000 3 C 3.314900 2.690430 0.000000 4 C 2.690566 3.314991 2.813087 0.000000 5 H 2.204647 1.073421 2.603226 3.821322 0.000000 6 H 1.073421 2.204652 3.821237 2.603306 2.781706 7 H 3.038192 3.981762 3.894045 1.088966 4.584600 8 H 3.981605 3.037974 1.088965 3.894043 2.682487 9 C 3.031353 3.357039 2.582626 1.509770 4.012703 10 H 4.095807 4.450666 3.291869 2.106251 5.062998 11 H 2.837291 3.347112 3.352389 2.141360 4.220028 12 C 3.357077 3.031397 1.509772 2.582611 3.429365 13 H 3.347331 2.837542 2.141371 3.352492 3.351290 14 H 4.450695 4.095859 2.106236 3.291721 4.393832 15 C 3.057717 3.359161 2.429031 1.348337 3.474711 16 H 3.597984 4.033192 3.389596 2.116742 4.037674 17 C 3.359127 3.057623 1.348335 2.429042 2.834890 18 H 4.033106 3.597829 2.116747 3.389600 3.061281 19 O 1.389868 2.238798 4.108129 3.221361 3.292333 20 O 2.238801 1.389868 3.221201 4.108229 2.100359 21 C 2.242895 2.242893 4.053785 4.053920 3.240232 22 H 2.987651 2.987649 4.098346 4.098466 3.949954 23 H 2.990090 2.990089 5.073692 5.073835 3.894994 6 7 8 9 10 6 H 0.000000 7 H 2.682647 0.000000 8 H 4.584472 4.968822 0.000000 9 C 3.429278 2.219143 3.560853 0.000000 10 H 4.393757 2.573724 4.234227 1.099752 0.000000 11 H 3.351008 2.482076 4.232267 1.095140 1.743341 12 C 4.012700 3.560852 2.219148 1.560744 2.181760 13 H 4.220205 4.232405 2.482035 2.211498 2.901637 14 H 5.062947 4.234084 2.573787 2.181761 2.274957 15 C 2.834969 2.118253 3.420161 2.509484 3.072571 16 H 3.061445 2.446643 4.285544 3.495677 3.968903 17 C 3.474676 3.420164 2.118258 2.926167 3.569638 18 H 4.037602 4.285536 2.446661 4.013532 4.628264 19 O 2.100362 3.356869 4.769561 3.100449 4.060311 20 O 3.292341 4.769745 3.356591 3.635847 4.662967 21 C 3.240239 4.448200 4.447958 3.474814 4.420234 22 H 3.949949 4.517157 4.516941 3.150451 3.918820 23 H 3.895011 5.366210 5.365947 4.547300 5.460984 11 12 13 14 15 11 H 0.000000 12 C 2.211507 0.000000 13 H 2.365162 1.095140 0.000000 14 H 2.901772 1.099752 1.743346 0.000000 15 C 3.321166 2.926129 3.803002 3.569433 0.000000 16 H 4.222905 4.013496 4.870977 4.628032 1.088207 17 C 3.802922 2.509468 3.321218 3.072438 1.451149 18 H 4.870873 3.495668 4.222956 3.968788 2.190825 19 O 2.422334 3.635878 3.366640 4.663039 4.021632 20 O 3.366468 3.100495 2.422567 4.060435 4.418886 21 C 2.797976 3.474850 2.798146 4.420365 4.754777 22 H 2.370896 3.150477 2.370978 3.918977 4.958037 23 H 3.788125 4.547336 3.788286 5.461128 5.764372 16 17 18 19 20 16 H 0.000000 17 C 2.190824 0.000000 18 H 2.491485 1.088207 0.000000 19 O 4.654664 4.418859 5.236609 0.000000 20 O 5.236684 4.021530 4.654501 2.310801 0.000000 21 C 5.554800 4.754712 5.554682 1.428777 1.428776 22 H 5.867707 4.957985 5.867614 2.074226 2.074225 23 H 6.496354 5.764300 6.496219 2.076235 2.076235 21 22 23 21 C 0.000000 22 H 1.098048 0.000000 23 H 1.099464 1.801341 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): 1.8501910 0.9598402 0.9034908 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 641.6697158252 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) = -500.505583692 A.U. after 10 cycles NFock= 10 Conv=0.91D-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= 1.15D-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= 2.66D-02 5.85D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.31D-07 1.42D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.55D-09 4.32D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.58D-16 3.09D-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 -0.010055079 -0.000327408 -0.007271407 2 6 -0.010055898 0.000326600 -0.007272327 3 6 0.010089748 -0.002107922 0.005106262 4 6 0.010087886 0.002107589 0.005104644 5 1 -0.000230292 0.000007700 0.000026471 6 1 -0.000230396 -0.000007718 0.000026396 7 1 0.001194845 0.000222511 0.000642645 8 1 0.001195072 -0.000222582 0.000642726 9 6 0.001753391 0.000084173 0.000335649 10 1 -0.000504485 0.000004967 0.000451696 11 1 0.000027865 -0.000059717 -0.000665707 12 6 0.001752021 -0.000084702 0.000336443 13 1 0.000027531 0.000059643 -0.000665903 14 1 -0.000504839 -0.000004966 0.000452057 15 6 0.001434432 0.000650020 -0.000033976 16 1 0.000052472 0.000020710 -0.000063795 17 6 0.001434794 -0.000649171 -0.000033200 18 1 0.000052528 -0.000020677 -0.000063697 19 8 -0.002076477 0.000279240 0.001597977 20 8 -0.002076805 -0.000278476 0.001597299 21 6 -0.002746464 0.000000212 -0.000050618 22 1 -0.000425473 -0.000000020 0.000015620 23 1 -0.000196375 -0.000000005 -0.000215258 ------------------------------------------------------------------- Cartesian Forces: Max 0.010089748 RMS 0.002977073 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 = 0.000000574 at pt 33 Maximum DWI gradient std dev = 0.004753602 at pt 47 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 = 2.63506 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905150 0.665736 -1.075445 2 6 0 -0.905157 -0.665909 -1.075314 3 6 0 1.396684 -1.409645 0.182828 4 6 0 1.396854 1.409649 0.182577 5 1 0 -0.425992 -1.391907 -1.704453 6 1 0 -0.425943 1.391611 -1.704694 7 1 0 1.282713 2.488668 0.089782 8 1 0 1.282384 -2.488663 0.090231 9 6 0 0.829736 0.780585 1.432307 10 1 0 1.444061 1.138233 2.271497 11 1 0 -0.171912 1.181793 1.619690 12 6 0 0.829759 -0.780275 1.432495 13 1 0 -0.171848 -1.181454 1.620160 14 1 0 1.444250 -1.137704 2.271657 15 6 0 2.148429 0.726415 -0.702307 16 1 0 2.632818 1.245935 -1.526701 17 6 0 2.148329 -0.726668 -0.702192 18 1 0 2.632615 -1.246386 -1.526522 19 8 0 -1.816427 1.155710 -0.146995 20 8 0 -1.816437 -1.155696 -0.146770 21 6 0 -2.415834 0.000066 0.442224 22 1 0 -2.232217 0.000170 1.524656 23 1 0 -3.497073 0.000052 0.241806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331645 0.000000 3 C 3.344981 2.726635 0.000000 4 C 2.726765 3.345069 2.819294 0.000000 5 H 2.204345 1.073540 2.623794 3.838276 0.000000 6 H 1.073540 2.204348 3.838195 2.623872 2.783518 7 H 3.076943 4.011929 3.901088 1.089000 4.604108 8 H 4.011775 3.076730 1.088999 3.901086 2.709671 9 C 3.051531 3.374961 2.584518 1.509692 4.016944 10 H 4.116317 4.469328 3.294914 2.107008 5.070195 11 H 2.840370 3.348835 3.352702 2.139682 4.211699 12 C 3.374999 3.051577 1.509694 2.584504 3.433868 13 H 3.349049 2.840618 2.139693 3.352803 3.340948 14 H 4.469359 4.116372 2.106993 3.294771 4.401350 15 C 3.076891 3.376697 2.431324 1.347105 3.481268 16 H 3.613514 4.046747 3.391551 2.115665 4.043034 17 C 3.376661 3.076799 1.347104 2.431334 2.841513 18 H 4.046660 3.613360 2.115670 3.391555 3.067232 19 O 1.390151 2.238411 4.124792 3.240105 3.293833 20 O 2.238414 1.390151 3.239949 4.124889 2.101312 21 C 2.242454 2.242452 4.073065 4.073197 3.241185 22 H 2.994096 2.994094 4.117888 4.118005 3.953160 23 H 2.982675 2.982673 5.093092 5.093231 3.893201 6 7 8 9 10 6 H 0.000000 7 H 2.709830 0.000000 8 H 4.603984 4.977331 0.000000 9 C 3.433782 2.219258 3.562870 0.000000 10 H 4.401273 2.570912 4.235378 1.099793 0.000000 11 H 3.340671 2.482836 4.233966 1.095161 1.743020 12 C 4.016943 3.562869 2.219263 1.560861 2.182192 13 H 4.211874 4.234100 2.482794 2.210895 2.901094 14 H 5.070150 4.235239 2.570975 2.182194 2.275937 15 C 2.841593 2.117169 3.422700 2.509674 3.083706 16 H 3.067397 2.445442 4.287816 3.496196 3.981338 17 C 3.481234 3.422704 2.117173 2.926874 3.580039 18 H 4.042963 4.287808 2.445458 4.014182 4.639398 19 O 2.101315 3.381939 4.789610 3.104367 4.059580 20 O 3.293839 4.789789 3.381666 3.639355 4.662721 21 C 3.241191 4.471756 4.471519 3.481839 4.420458 22 H 3.953155 4.539407 4.539194 3.161192 3.920201 23 H 3.893217 5.390981 5.390723 4.554976 5.461676 11 12 13 14 15 11 H 0.000000 12 C 2.210904 0.000000 13 H 2.363247 1.095161 0.000000 14 H 2.901225 1.099794 1.743024 0.000000 15 C 3.314064 2.926839 3.797039 3.579843 0.000000 16 H 4.215496 4.014149 4.864268 4.639176 1.088191 17 C 3.796957 2.509660 3.314117 3.083579 1.453083 18 H 4.864162 3.496188 4.215547 3.981230 2.192193 19 O 2.413770 3.639385 3.360032 4.662793 4.026506 20 O 3.359866 3.104412 2.413997 4.059703 4.423927 21 C 2.796085 3.481873 2.796247 4.420587 4.761305 22 H 2.376998 3.161216 2.377074 3.920354 4.967580 23 H 3.788374 4.555012 3.788528 5.461818 5.769805 16 17 18 19 20 16 H 0.000000 17 C 2.192192 0.000000 18 H 2.492321 1.088191 0.000000 19 O 4.659133 4.423899 5.240910 0.000000 20 O 5.240984 4.026404 4.658970 2.311406 0.000000 21 C 5.560373 4.761241 5.560255 1.428979 1.428977 22 H 5.876332 4.967528 5.876239 2.074264 2.074263 23 H 6.500417 5.769734 6.500282 2.076363 2.076363 21 22 23 21 C 0.000000 22 H 1.097896 0.000000 23 H 1.099658 1.801546 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): 1.8441554 0.9536142 0.8984654 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 640.6107644064 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) = -500.507508895 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 1.29D-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= 2.62D-02 5.94D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.00D-07 1.41D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-09 4.39D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-12 1.36D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.83D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.009590952 -0.000228171 -0.006783774 2 6 -0.009591690 0.000227274 -0.006784435 3 6 0.009485979 -0.001809629 0.004800678 4 6 0.009484307 0.001809406 0.004799271 5 1 -0.000321745 0.000012930 -0.000081577 6 1 -0.000321822 -0.000012876 -0.000081695 7 1 0.001180200 0.000194476 0.000640699 8 1 0.001180435 -0.000194469 0.000640782 9 6 0.001873645 0.000068794 0.000440403 10 1 -0.000470053 0.000012895 0.000424126 11 1 0.000051672 -0.000065248 -0.000629585 12 6 0.001872399 -0.000069375 0.000441039 13 1 0.000051395 0.000065197 -0.000629772 14 1 -0.000470387 -0.000012876 0.000424445 15 6 0.001442689 0.000532813 -0.000037486 16 1 0.000091603 0.000021024 -0.000036612 17 6 0.001442944 -0.000532130 -0.000036669 18 1 0.000091667 -0.000020982 -0.000036515 19 8 -0.002017792 0.000180270 0.001478827 20 8 -0.002017969 -0.000179432 0.001478096 21 6 -0.002807469 0.000000097 -0.000192853 22 1 -0.000441581 0.000000003 0.000003273 23 1 -0.000197471 0.000000009 -0.000240666 ------------------------------------------------------------------- Cartesian Forces: Max 0.009591690 RMS 0.002816039 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 = 0.000000404 at pt 33 Maximum DWI gradient std dev = 0.004196394 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 = 2.89857 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920856 0.665178 -1.086412 2 6 0 -0.920864 -0.665352 -1.086283 3 6 0 1.412117 -1.412429 0.190617 4 6 0 1.412285 1.412433 0.190363 5 1 0 -0.432682 -1.392450 -1.707451 6 1 0 -0.432635 1.392154 -1.707694 7 1 0 1.305897 2.492677 0.102389 8 1 0 1.305573 -2.492673 0.102840 9 6 0 0.832968 0.780620 1.433058 10 1 0 1.435690 1.138881 2.280402 11 1 0 -0.171459 1.180706 1.607726 12 6 0 0.832989 -0.780311 1.433247 13 1 0 -0.171401 -1.180369 1.608193 14 1 0 1.435874 -1.138352 2.280569 15 6 0 2.150856 0.727245 -0.702367 16 1 0 2.634907 1.246371 -1.527187 17 6 0 2.150757 -0.727497 -0.702250 18 1 0 2.634705 -1.246822 -1.527006 19 8 0 -1.818949 1.155912 -0.145179 20 8 0 -1.818959 -1.155898 -0.144955 21 6 0 -2.420573 0.000066 0.441760 22 1 0 -2.241167 0.000170 1.524721 23 1 0 -3.501163 0.000052 0.236764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330530 0.000000 3 C 3.374909 2.762498 0.000000 4 C 2.762624 3.374996 2.824862 0.000000 5 H 2.204050 1.073705 2.646950 3.856549 0.000000 6 H 1.073706 2.204053 3.856472 2.647028 2.784604 7 H 3.116316 4.042839 3.907547 1.089029 4.625191 8 H 4.042688 3.116109 1.089029 3.907544 2.740288 9 C 3.071963 3.393205 2.586221 1.509664 4.023295 10 H 4.136803 4.488114 3.298021 2.107995 5.079510 11 H 2.843544 3.350704 3.352650 2.137957 4.204732 12 C 3.393242 3.072010 1.509666 2.586208 3.441020 13 H 3.350913 2.843789 2.137967 3.352749 3.332678 14 H 4.488146 4.136863 2.107981 3.297882 4.411391 15 C 3.096249 3.394434 2.433384 1.346082 3.489695 16 H 3.629809 4.061107 3.393418 2.114795 4.050429 17 C 3.394397 3.096159 1.346081 2.433393 2.850746 18 H 4.061019 3.629657 2.114799 3.393421 3.076139 19 O 1.390436 2.238132 4.141125 3.258721 3.294932 20 O 2.238135 1.390435 3.258569 4.141219 2.102169 21 C 2.242061 2.242058 4.092399 4.092527 3.241901 22 H 3.000578 3.000576 4.137843 4.137959 3.956885 23 H 2.975092 2.975090 5.112490 5.112626 3.890322 6 7 8 9 10 6 H 0.000000 7 H 2.740446 0.000000 8 H 4.625071 4.985350 0.000000 9 C 3.440937 2.219342 3.564728 0.000000 10 H 4.411315 2.567752 4.236377 1.099826 0.000000 11 H 3.332406 2.483926 4.235566 1.095195 1.742749 12 C 4.023297 3.564727 2.219347 1.560932 2.182709 13 H 4.204904 4.235696 2.483884 2.210183 2.900608 14 H 5.079471 4.236241 2.567814 2.182711 2.277233 15 C 2.850827 2.116209 3.425016 2.509924 3.094805 16 H 3.076305 2.444395 4.290055 3.496707 3.993421 17 C 3.489664 3.425019 2.116212 2.927547 3.590390 18 H 4.050360 4.290048 2.444409 4.014817 4.650330 19 O 2.102173 3.407769 4.810023 3.108752 4.059115 20 O 3.294938 4.810198 3.407502 3.643205 4.662736 21 C 3.241907 4.496094 4.495862 3.489623 4.421343 22 H 3.956881 4.562595 4.562386 3.172981 3.922626 23 H 3.890338 5.416554 5.416302 4.563453 5.463141 11 12 13 14 15 11 H 0.000000 12 C 2.210192 0.000000 13 H 2.361075 1.095195 0.000000 14 H 2.900736 1.099827 1.742753 0.000000 15 C 3.306857 2.927515 3.790851 3.590203 0.000000 16 H 4.208050 4.014788 4.857472 4.650118 1.088175 17 C 3.790768 2.509911 3.306911 3.094685 1.454742 18 H 4.857365 3.496700 4.208102 3.993318 2.193417 19 O 2.405725 3.643235 3.353645 4.662807 4.031571 20 O 3.353485 3.108796 2.405945 4.059238 4.429037 21 C 2.794977 3.489656 2.795132 4.421470 4.768205 22 H 2.384165 3.173003 2.384233 3.922775 4.977793 23 H 3.789513 4.563487 3.789660 5.463281 5.775474 16 17 18 19 20 16 H 0.000000 17 C 2.193417 0.000000 18 H 2.493193 1.088175 0.000000 19 O 4.664222 4.429010 5.245723 0.000000 20 O 5.245797 4.031471 4.664060 2.311809 0.000000 21 C 5.566678 4.768141 5.566561 1.429136 1.429134 22 H 5.885852 4.977740 5.885758 2.074264 2.074263 23 H 6.505090 5.775403 6.504956 2.076472 2.076472 21 22 23 21 C 0.000000 22 H 1.097720 0.000000 23 H 1.099863 1.801784 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): 1.8383088 0.9472650 0.8933845 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 639.5429138318 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) = -500.509330586 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 1.19D-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= 2.59D-02 6.02D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.64D-07 1.37D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-09 4.44D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-12 1.34D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.07D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.009079125 -0.000153579 -0.006268181 2 6 -0.009079603 0.000152866 -0.006268742 3 6 0.008843106 -0.001523123 0.004470584 4 6 0.008841661 0.001522951 0.004469339 5 1 -0.000395726 0.000014831 -0.000169462 6 1 -0.000395823 -0.000014848 -0.000169545 7 1 0.001143200 0.000163662 0.000624621 8 1 0.001143419 -0.000163698 0.000624698 9 6 0.001971339 0.000054642 0.000529667 10 1 -0.000427431 0.000018494 0.000391695 11 1 0.000074741 -0.000068494 -0.000584366 12 6 0.001970196 -0.000055131 0.000530260 13 1 0.000074476 0.000068419 -0.000584546 14 1 -0.000427735 -0.000018493 0.000391981 15 6 0.001440419 0.000434610 -0.000024901 16 1 0.000119895 0.000020295 -0.000014881 17 6 0.001440733 -0.000433949 -0.000024203 18 1 0.000119961 -0.000020273 -0.000014784 19 8 -0.001943800 0.000094384 0.001351141 20 8 -0.001944033 -0.000093669 0.001350559 21 6 -0.002840569 0.000000122 -0.000337516 22 1 -0.000453141 -0.000000010 -0.000009628 23 1 -0.000196156 -0.000000009 -0.000263790 ------------------------------------------------------------------- Cartesian Forces: Max 0.009079603 RMS 0.002643812 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 = 0.000000272 at pt 33 Maximum DWI gradient std dev = 0.003863722 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 = 3.16209 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936615 0.664749 -1.097176 2 6 0 -0.936624 -0.664924 -1.097048 3 6 0 1.427368 -1.414895 0.198309 4 6 0 1.427533 1.414899 0.198053 5 1 0 -0.441345 -1.392728 -1.712085 6 1 0 -0.441300 1.392431 -1.712330 7 1 0 1.329585 2.496381 0.115337 8 1 0 1.329265 -2.496378 0.115791 9 6 0 0.836569 0.780634 1.434004 10 1 0 1.427728 1.139658 2.289164 11 1 0 -0.170507 1.179510 1.596006 12 6 0 0.836587 -0.780326 1.434194 13 1 0 -0.170455 -1.179175 1.596470 14 1 0 1.427906 -1.139130 2.289337 15 6 0 2.153434 0.727958 -0.702401 16 1 0 2.637625 1.246813 -1.527291 17 6 0 2.153336 -0.728209 -0.702284 18 1 0 2.637424 -1.247264 -1.527108 19 8 0 -1.821528 1.156020 -0.143418 20 8 0 -1.821538 -1.156005 -0.143195 21 6 0 -2.425655 0.000066 0.441011 22 1 0 -2.250898 0.000170 1.524531 23 1 0 -3.505488 0.000052 0.230925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329673 0.000000 3 C 3.404646 2.798010 0.000000 4 C 2.798132 3.404730 2.829794 0.000000 5 H 2.203773 1.073904 2.672487 3.876093 0.000000 6 H 1.073905 2.203775 3.876021 2.672565 2.785158 7 H 3.156062 4.074240 3.913378 1.089054 4.647669 8 H 4.074092 3.155860 1.089054 3.913375 2.773849 9 C 3.092650 3.411755 2.587727 1.509670 4.031680 10 H 4.157278 4.507007 3.301123 2.109147 5.090816 11 H 2.846952 3.352822 3.352267 2.136214 4.199194 12 C 3.411792 3.092698 1.509672 2.587715 3.450684 13 H 3.353026 2.847193 2.136224 3.352365 3.326488 14 H 4.507040 4.157340 2.109134 3.300989 4.423776 15 C 3.115806 3.412378 2.435215 1.345228 3.499950 16 H 3.646778 4.076163 3.395160 2.114093 4.059727 17 C 3.412341 3.115717 1.345227 2.435222 2.862456 18 H 4.076076 3.646627 2.114096 3.395162 3.087749 19 O 1.390710 2.237924 4.157127 3.277197 3.295715 20 O 2.237926 1.390709 3.277047 4.157218 2.102948 21 C 2.241665 2.241663 4.111788 4.111914 3.242404 22 H 3.007051 3.007049 4.158234 4.158348 3.961102 23 H 2.967285 2.967282 5.131880 5.132014 3.886398 6 7 8 9 10 6 H 0.000000 7 H 2.774006 0.000000 8 H 4.647554 4.992759 0.000000 9 C 3.450603 2.219399 3.566405 0.000000 10 H 4.423699 2.564342 4.237216 1.099848 0.000000 11 H 3.326222 2.485318 4.237040 1.095239 1.742530 12 C 4.031684 3.566404 2.219404 1.560960 2.183291 13 H 4.199365 4.237167 2.485276 2.209376 2.900172 14 H 5.090783 4.237084 2.564402 2.183293 2.278788 15 C 2.862538 2.115359 3.427103 2.510207 3.105738 16 H 3.087916 2.443484 4.292202 3.497198 4.005079 17 C 3.499920 3.427105 2.115362 2.928175 3.600582 18 H 4.059660 4.292196 2.443498 4.015425 4.660975 19 O 2.102951 3.434099 4.830600 3.113624 4.058989 20 O 3.295719 4.830770 3.433837 3.647418 4.663065 21 C 3.242410 4.521004 4.520777 3.498203 4.422997 22 H 3.961098 4.586584 4.586379 3.185870 3.926244 23 H 3.886412 5.442697 5.442449 4.572763 5.465498 11 12 13 14 15 11 H 0.000000 12 C 2.209384 0.000000 13 H 2.358685 1.095239 0.000000 14 H 2.900297 1.099849 1.742534 0.000000 15 C 3.299588 2.928147 3.784498 3.600404 0.000000 16 H 4.200609 4.015398 4.850630 4.660772 1.088161 17 C 3.784412 2.510195 3.299643 3.105624 1.456167 18 H 4.850521 3.497192 4.200662 4.004982 2.194513 19 O 2.398337 3.647447 3.347594 4.663135 4.036833 20 O 3.347440 3.113667 2.398551 4.059112 4.434235 21 C 2.794780 3.498235 2.794928 4.423122 4.775487 22 H 2.392484 3.185891 2.392545 3.926389 4.988692 23 H 3.791657 4.572796 3.791798 5.465635 5.781379 16 17 18 19 20 16 H 0.000000 17 C 2.194513 0.000000 18 H 2.494077 1.088161 0.000000 19 O 4.669839 4.434207 5.250964 0.000000 20 O 5.251038 4.036733 4.669678 2.312025 0.000000 21 C 5.573634 4.775423 5.573517 1.429250 1.429249 22 H 5.896219 4.988639 5.896125 2.074223 2.074222 23 H 6.510267 5.781308 6.510134 2.076563 2.076564 21 22 23 21 C 0.000000 22 H 1.097522 0.000000 23 H 1.100079 1.802057 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): 1.8326736 0.9408035 0.8882488 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 638.4693323946 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) = -500.511042422 A.U. after 10 cycles NFock= 10 Conv=0.55D-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= 1.07D-01 1.10D-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= 2.56D-02 6.09D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.25D-07 1.32D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-09 4.46D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-12 1.31D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.36D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.008542992 -0.000098732 -0.005747977 2 6 -0.008543300 0.000098091 -0.005748406 3 6 0.008185313 -0.001259435 0.004129394 4 6 0.008184045 0.001259319 0.004128314 5 1 -0.000451898 0.000014610 -0.000236160 6 1 -0.000451994 -0.000014635 -0.000236236 7 1 0.001088084 0.000132656 0.000596792 8 1 0.001088291 -0.000132683 0.000596864 9 6 0.002048001 0.000042428 0.000602919 10 1 -0.000379143 0.000021978 0.000356983 11 1 0.000096202 -0.000069717 -0.000533209 12 6 0.002046953 -0.000042876 0.000603420 13 1 0.000095967 0.000069644 -0.000533375 14 1 -0.000379424 -0.000021981 0.000357233 15 6 0.001432055 0.000354056 0.000000916 16 1 0.000138361 0.000018776 0.000001528 17 6 0.001432373 -0.000353475 0.000001560 18 1 0.000138431 -0.000018759 0.000001622 19 8 -0.001860990 0.000023105 0.001222319 20 8 -0.001861194 -0.000022448 0.001221816 21 6 -0.002849647 0.000000097 -0.000479123 22 1 -0.000460900 -0.000000007 -0.000022702 23 1 -0.000192593 -0.000000012 -0.000284490 ------------------------------------------------------------------- Cartesian Forces: Max 0.008543300 RMS 0.002467761 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 = 0.000000169 at pt 28 Maximum DWI gradient std dev = 0.003707678 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 = 3.42560 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952435 0.664423 -1.107726 2 6 0 -0.952444 -0.664599 -1.107598 3 6 0 1.442424 -1.417053 0.205891 4 6 0 1.442587 1.417057 0.205634 5 1 0 -0.451824 -1.392820 -1.718185 6 1 0 -0.451781 1.392523 -1.718431 7 1 0 1.353525 2.499736 0.128459 8 1 0 1.353210 -2.499734 0.128914 9 6 0 0.840555 0.780629 1.435144 10 1 0 1.420308 1.140533 2.297729 11 1 0 -0.169014 1.178223 1.584652 12 6 0 0.840572 -0.780322 1.435335 13 1 0 -0.168967 -1.177890 1.585112 14 1 0 1.420480 -1.140005 2.297909 15 6 0 2.156178 0.728573 -0.702384 16 1 0 2.640861 1.247248 -1.527079 17 6 0 2.156080 -0.728823 -0.702265 18 1 0 2.640661 -1.247698 -1.526894 19 8 0 -1.824166 1.156043 -0.141715 20 8 0 -1.824177 -1.156027 -0.141492 21 6 0 -2.431092 0.000066 0.439947 22 1 0 -2.261454 0.000169 1.524055 23 1 0 -3.510044 0.000051 0.224226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329022 0.000000 3 C 3.434164 2.833167 0.000000 4 C 2.833285 3.434246 2.834111 0.000000 5 H 2.203524 1.074124 2.700154 3.896830 0.000000 6 H 1.074125 2.203527 3.896761 2.700233 2.785343 7 H 3.195931 4.105892 3.918563 1.089074 4.671335 8 H 4.105747 3.195735 1.089073 3.918561 2.809836 9 C 3.113600 3.430608 2.589038 1.509695 4.041981 10 H 4.177764 4.526004 3.304168 2.110409 5.103952 11 H 2.850726 3.355290 3.351593 2.134477 4.195114 12 C 3.430644 3.113648 1.509697 2.589027 3.462677 13 H 3.355490 2.850963 2.134486 3.351689 3.322345 14 H 4.526039 4.177829 2.110397 3.304038 4.438293 15 C 3.135584 3.430547 2.436826 1.344514 3.511956 16 H 3.664330 4.091816 3.396754 2.113525 4.070772 17 C 3.430509 3.135497 1.344513 2.436833 2.876482 18 H 4.091729 3.664181 2.113528 3.396757 3.101793 19 O 1.390965 2.237759 4.172801 3.295521 3.296253 20 O 2.237762 1.390964 3.295374 4.172889 2.103660 21 C 2.241225 2.241222 4.131239 4.131363 3.242710 22 H 3.013476 3.013474 4.179090 4.179202 3.965767 23 H 2.959198 2.959195 5.151259 5.151389 3.881464 6 7 8 9 10 6 H 0.000000 7 H 2.809992 0.000000 8 H 4.671224 4.999470 0.000000 9 C 3.462598 2.219435 3.567889 0.000000 10 H 4.438216 2.560786 4.237901 1.099862 0.000000 11 H 3.322083 2.486969 4.238361 1.095292 1.742368 12 C 4.041988 3.567888 2.219439 1.560951 2.183919 13 H 4.195283 4.238485 2.486927 2.208489 2.899777 14 H 5.103924 4.237771 2.560845 2.183921 2.280538 15 C 2.876566 2.114609 3.428962 2.510498 3.116391 16 H 3.101960 2.442697 4.294209 3.497657 4.016254 17 C 3.511928 3.428964 2.114612 2.928749 3.610515 18 H 4.070707 4.294203 2.442709 4.015989 4.671259 19 O 2.103663 3.460668 4.851150 3.118999 4.059278 20 O 3.296257 4.851315 3.460412 3.652015 4.663761 21 C 3.242715 4.546284 4.546062 3.507616 4.425528 22 H 3.965764 4.611246 4.611044 3.199919 3.931205 23 H 3.881477 5.469177 5.468935 4.582940 5.468865 11 12 13 14 15 11 H 0.000000 12 C 2.208497 0.000000 13 H 2.356114 1.095292 0.000000 14 H 2.899898 1.099863 1.742372 0.000000 15 C 3.292299 2.928724 3.778034 3.610345 0.000000 16 H 4.193212 4.015965 4.843776 4.671064 1.088147 17 C 3.777946 2.510488 3.292355 3.116283 1.457396 18 H 4.843665 3.497651 4.193265 4.016162 2.195493 19 O 2.391727 3.652043 3.341983 4.663831 4.042303 20 O 3.341835 3.119042 2.391936 4.059400 4.439542 21 C 2.795604 3.507647 2.795745 4.425652 4.783167 22 H 2.402038 3.199938 2.402093 3.931347 5.000307 23 H 3.794909 4.582972 3.795043 5.469000 5.787523 16 17 18 19 20 16 H 0.000000 17 C 2.195492 0.000000 18 H 2.494946 1.088147 0.000000 19 O 4.675897 4.439515 5.256556 0.000000 20 O 5.256628 4.042204 4.675738 2.312069 0.000000 21 C 5.581161 4.783103 5.581045 1.429325 1.429324 22 H 5.907395 5.000254 5.907301 2.074139 2.074138 23 H 6.515842 5.787453 6.515711 2.076635 2.076636 21 22 23 21 C 0.000000 22 H 1.097300 0.000000 23 H 1.100306 1.802369 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): 1.8272649 0.9342391 0.8830562 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 637.3922487698 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) = -500.512641966 A.U. after 10 cycles NFock= 10 Conv=0.51D-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= 1.05D-01 1.01D-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= 2.53D-02 6.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.84D-07 1.25D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-09 4.47D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.20D-13 1.28D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.73D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.007999773 -0.000058587 -0.005239166 2 6 -0.007999947 0.000058006 -0.005239474 3 6 0.007530249 -0.001025295 0.003786647 4 6 0.007529144 0.001025229 0.003785716 5 1 -0.000491152 0.000013198 -0.000282775 6 1 -0.000491243 -0.000013225 -0.000282845 7 1 0.001019363 0.000103486 0.000559868 8 1 0.001019557 -0.000103503 0.000559936 9 6 0.002105366 0.000032634 0.000660770 10 1 -0.000327805 0.000023672 0.000321877 11 1 0.000115194 -0.000069303 -0.000478982 12 6 0.002104417 -0.000033039 0.000661185 13 1 0.000114989 0.000069232 -0.000479130 14 1 -0.000328060 -0.000023676 0.000322092 15 6 0.001421010 0.000288823 0.000036840 16 1 0.000148588 0.000016699 0.000013207 17 6 0.001421328 -0.000288322 0.000037437 18 1 0.000148661 -0.000016685 0.000013297 19 8 -0.001774251 -0.000034021 0.001097546 20 8 -0.001774408 0.000034625 0.001097109 21 6 -0.002838666 0.000000070 -0.000613010 22 1 -0.000465458 -0.000000005 -0.000035514 23 1 -0.000187103 -0.000000015 -0.000302631 ------------------------------------------------------------------- Cartesian Forces: Max 0.007999947 RMS 0.002293132 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 = 0.000000095 at pt 27 Maximum DWI gradient std dev = 0.003668588 at pt 71 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 3.68912 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968320 0.664179 -1.118054 2 6 0 -0.968330 -0.664356 -1.117927 3 6 0 1.457273 -1.418923 0.213346 4 6 0 1.457434 1.418927 0.213087 5 1 0 -0.463952 -1.392793 -1.725564 6 1 0 -0.463911 1.392495 -1.725811 7 1 0 1.377470 2.502719 0.141589 8 1 0 1.377159 -2.502717 0.142045 9 6 0 0.844945 0.780609 1.436478 10 1 0 1.413550 1.141478 2.306059 11 1 0 -0.166950 1.176862 1.573768 12 6 0 0.844960 -0.780302 1.436669 13 1 0 -0.166909 -1.176531 1.574225 14 1 0 1.413717 -1.140950 2.306244 15 6 0 2.159107 0.729106 -0.702288 16 1 0 2.644512 1.247663 -1.526615 17 6 0 2.159009 -0.729355 -0.702168 18 1 0 2.644315 -1.248113 -1.526428 19 8 0 -1.826868 1.155988 -0.140069 20 8 0 -1.826878 -1.155971 -0.139847 21 6 0 -2.436898 0.000066 0.438539 22 1 0 -2.272882 0.000169 1.523265 23 1 0 -3.514830 0.000051 0.216603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328535 0.000000 3 C 3.463444 2.867963 0.000000 4 C 2.868077 3.463524 2.837850 0.000000 5 H 2.203314 1.074356 2.729681 3.918656 0.000000 6 H 1.074357 2.203315 3.918591 2.729761 2.785288 7 H 3.235686 4.137575 3.923111 1.089087 4.695967 8 H 4.137433 3.235494 1.089087 3.923109 2.847733 9 C 3.134824 3.449764 2.590162 1.509729 4.054059 10 H 4.198294 4.545115 3.307116 2.111738 5.118742 11 H 2.854986 3.358201 3.350665 2.132762 4.192485 12 C 3.449800 3.134872 1.509730 2.590152 3.476796 13 H 3.358398 2.855219 2.132771 3.350759 3.320182 14 H 4.545152 4.198361 2.111726 3.306991 4.454721 15 C 3.155610 3.448964 2.438234 1.343915 3.525618 16 H 3.682382 4.107977 3.398188 2.113066 4.083398 17 C 3.448926 3.155524 1.343914 2.438240 2.892648 18 H 4.107890 3.682234 2.113068 3.398190 3.117997 19 O 1.391199 2.237620 4.188156 3.313683 3.296607 20 O 2.237623 1.391197 3.313539 4.188242 2.104318 21 C 2.240702 2.240700 4.150761 4.150882 3.242825 22 H 3.019827 3.019826 4.200449 4.200560 3.970827 23 H 2.950778 2.950775 5.170620 5.170748 3.875550 6 7 8 9 10 6 H 0.000000 7 H 2.847888 0.000000 8 H 4.695861 5.005436 0.000000 9 C 3.476720 2.219456 3.569179 0.000000 10 H 4.454643 2.557188 4.238447 1.099868 0.000000 11 H 3.319926 2.488829 4.239506 1.095353 1.742264 12 C 4.054069 3.569178 2.219460 1.560911 2.184576 13 H 4.192653 4.239626 2.488786 2.207536 2.899413 14 H 5.118721 4.238321 2.557245 2.184578 2.282427 15 C 2.892734 2.113950 3.430601 2.510775 3.126668 16 H 3.118165 2.442021 4.296040 3.498071 4.026901 17 C 3.525593 3.430602 2.113953 2.929260 3.620104 18 H 4.083336 4.296035 2.442031 4.016498 4.681119 19 O 2.104320 3.487233 4.871499 3.124899 4.060057 20 O 3.296610 4.871660 3.486983 3.657018 4.664880 21 C 3.242830 4.571745 4.571528 3.517900 4.429041 22 H 3.970824 4.636470 4.636271 3.215192 3.937656 23 H 3.875562 5.495778 5.495541 4.594019 5.473355 11 12 13 14 15 11 H 0.000000 12 C 2.207544 0.000000 13 H 2.353393 1.095352 0.000000 14 H 2.899532 1.099869 1.742268 0.000000 15 C 3.285035 2.929238 3.771513 3.619941 0.000000 16 H 4.185894 4.016477 4.836942 4.680933 1.088134 17 C 3.771424 2.510766 3.285091 3.126565 1.458461 18 H 4.836830 3.498067 4.185947 4.026813 2.196367 19 O 2.386000 3.657046 3.336901 4.664950 4.048000 20 O 3.336757 3.124940 2.386203 4.060178 4.444989 21 C 2.797544 3.517930 2.797680 4.429162 4.791267 22 H 2.412904 3.215210 2.412953 3.937794 5.012680 23 H 3.799353 4.594049 3.799481 5.473487 5.793914 16 17 18 19 20 16 H 0.000000 17 C 2.196367 0.000000 18 H 2.495776 1.088134 0.000000 19 O 4.682323 4.444962 5.262429 0.000000 20 O 5.262501 4.047902 4.682165 2.311959 0.000000 21 C 5.589191 4.791204 5.589076 1.429363 1.429362 22 H 5.919356 5.012626 5.919262 2.074012 2.074011 23 H 6.521721 5.793844 6.521590 2.076686 2.076686 21 22 23 21 C 0.000000 22 H 1.097056 0.000000 23 H 1.100543 1.802721 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): 1.8220921 0.9275793 0.8778028 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 636.3130498454 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) = -500.514129673 A.U. after 10 cycles NFock= 10 Conv=0.49D-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= 1.04D-01 9.86D-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= 2.50D-02 6.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.43D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-09 4.45D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.43D-13 1.24D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.21D-16 2.94D-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 -0.007461355 -0.000029056 -0.004751904 2 6 -0.007461424 0.000028536 -0.004752108 3 6 0.006890442 -0.000823250 0.003448569 4 6 0.006889490 0.000823223 0.003447772 5 1 -0.000515164 0.000011297 -0.000311636 6 1 -0.000515249 -0.000011325 -0.000311700 7 1 0.000941502 0.000077569 0.000516576 8 1 0.000941682 -0.000077577 0.000516638 9 6 0.002144619 0.000025508 0.000704497 10 1 -0.000275692 0.000024045 0.000287803 11 1 0.000131233 -0.000067651 -0.000423920 12 6 0.002143776 -0.000025865 0.000704841 13 1 0.000131057 0.000067584 -0.000424048 14 1 -0.000275917 -0.000024048 0.000287985 15 6 0.001409409 0.000236313 0.000079696 16 1 0.000152402 0.000014296 0.000020986 17 6 0.001409722 -0.000235884 0.000080246 18 1 0.000152476 -0.000014285 0.000021072 19 8 -0.001687292 -0.000078776 0.000980210 20 8 -0.001687397 0.000079326 0.000979838 21 6 -0.002811112 0.000000044 -0.000735602 22 1 -0.000467290 -0.000000003 -0.000047781 23 1 -0.000179917 -0.000000019 -0.000318030 ------------------------------------------------------------------- Cartesian Forces: Max 0.007461424 RMS 0.002123420 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 = 0.000000043 at pt 25 Maximum DWI gradient std dev = 0.003689308 at pt 71 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 = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 3.95263 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984277 0.664001 -1.128156 2 6 0 -0.984287 -0.664180 -1.128029 3 6 0 1.471899 -1.420528 0.220654 4 6 0 1.472058 1.420532 0.220393 5 1 0 -0.477557 -1.392697 -1.734029 6 1 0 -0.477519 1.392398 -1.734278 7 1 0 1.401193 2.505325 0.154569 8 1 0 1.400887 -2.505323 0.155027 9 6 0 0.849754 0.780578 1.438005 10 1 0 1.407565 1.142469 2.314125 11 1 0 -0.164294 1.175439 1.563450 12 6 0 0.849768 -0.780272 1.438197 13 1 0 -0.164258 -1.175109 1.563904 14 1 0 1.407727 -1.141941 2.314315 15 6 0 2.162244 0.729571 -0.702087 16 1 0 2.648495 1.248047 -1.525951 17 6 0 2.162148 -0.729819 -0.701966 18 1 0 2.648300 -1.248496 -1.525762 19 8 0 -1.829640 1.155862 -0.138480 20 8 0 -1.829651 -1.155844 -0.138259 21 6 0 -2.443087 0.000066 0.436763 22 1 0 -2.285232 0.000169 1.522134 23 1 0 -3.519841 0.000050 0.207996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328181 0.000000 3 C 3.492470 2.902388 0.000000 4 C 2.902499 3.492548 2.841060 0.000000 5 H 2.203147 1.074592 2.760785 3.941449 0.000000 6 H 1.074593 2.203149 3.941388 2.760865 2.785095 7 H 3.275107 4.169092 3.927045 1.089096 4.721343 8 H 4.168954 3.274919 1.089096 3.927044 2.887043 9 C 3.156334 3.469231 2.591115 1.509762 4.067761 10 H 4.218902 4.564357 3.309942 2.113100 5.135008 11 H 2.859839 3.361643 3.349518 2.131084 4.191279 12 C 3.469267 3.156382 1.509764 2.591106 3.492832 13 H 3.361836 2.860070 2.131093 3.349612 3.319919 14 H 4.564397 4.218971 2.113089 3.309821 4.472836 15 C 3.175914 3.467654 2.439457 1.343411 3.540829 16 H 3.700863 4.124568 3.399456 2.112694 4.097441 17 C 3.467616 3.175829 1.343410 2.439463 2.910773 18 H 4.124482 3.700716 2.112696 3.399458 3.136104 19 O 1.391410 2.237494 4.203203 3.331673 3.296825 20 O 2.237496 1.391409 3.331532 4.203287 2.104932 21 C 2.240068 2.240066 4.170360 4.170479 3.242752 22 H 3.026085 3.026084 4.222353 4.222462 3.976225 23 H 2.941975 2.941972 5.189958 5.190084 3.868682 6 7 8 9 10 6 H 0.000000 7 H 2.887197 0.000000 8 H 4.721240 5.010648 0.000000 9 C 3.492758 2.219469 3.570283 0.000000 10 H 4.472759 2.553644 4.238884 1.099865 0.000000 11 H 3.319667 2.490841 4.240454 1.095420 1.742223 12 C 4.067774 3.570282 2.219472 1.560850 2.185251 13 H 4.191447 4.240572 2.490799 2.206532 2.899073 14 H 5.134991 4.238761 2.553699 2.185253 2.284411 15 C 2.910860 2.113377 3.432033 2.511021 3.136489 16 H 3.136272 2.441446 4.297674 3.498433 4.036984 17 C 3.540806 3.432034 2.113379 2.929702 3.629279 18 H 4.097382 4.297669 2.441456 4.016942 4.690509 19 O 2.104935 3.513575 4.891495 3.131341 4.061397 20 O 3.296828 4.891652 3.513329 3.662452 4.666476 21 C 3.242756 4.597221 4.597008 3.529092 4.433632 22 H 3.976223 4.662163 4.661968 3.231757 3.945737 23 H 3.868693 5.522303 5.522070 4.606030 5.479072 11 12 13 14 15 11 H 0.000000 12 C 2.206539 0.000000 13 H 2.350547 1.095420 0.000000 14 H 2.899189 1.099866 1.742226 0.000000 15 C 3.277840 2.929682 3.764987 3.629123 0.000000 16 H 4.178690 4.016924 4.830162 4.690330 1.088122 17 C 3.764896 2.511013 3.277897 3.136391 1.459389 18 H 4.830049 3.498429 4.178744 4.036901 2.197143 19 O 2.381244 3.662479 3.332422 4.666546 4.053950 20 O 3.332282 3.131382 2.381441 4.061518 4.450609 21 C 2.800682 3.529120 2.800811 4.433751 4.799816 22 H 2.425148 3.231773 2.425192 3.945873 5.025856 23 H 3.805061 4.606059 3.805184 5.479202 5.800564 16 17 18 19 20 16 H 0.000000 17 C 2.197143 0.000000 18 H 2.496543 1.088122 0.000000 19 O 4.689058 4.450581 5.268532 0.000000 20 O 5.268603 4.053852 4.688901 2.311706 0.000000 21 C 5.597670 4.799752 5.597556 1.429365 1.429364 22 H 5.932089 5.025802 5.931996 2.073844 2.073843 23 H 6.527820 5.800494 6.527691 2.076710 2.076711 21 22 23 21 C 0.000000 22 H 1.096790 0.000000 23 H 1.100788 1.803114 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): 1.8171602 0.9208305 0.8724832 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 635.2324790100 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) = -500.515508068 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= 1.02D-01 1.01D-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= 2.48D-02 6.21D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.03D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-09 4.43D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.77D-13 1.21D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.75D-16 2.65D-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 -0.006935443 -0.000006860 -0.004292036 2 6 -0.006935427 0.000006411 -0.004292158 3 6 0.006274338 -0.000652548 0.003119663 4 6 0.006273529 0.000652546 0.003118988 5 1 -0.000526041 0.000009408 -0.000325588 6 1 -0.000526122 -0.000009442 -0.000325644 7 1 0.000858603 0.000055649 0.000469475 8 1 0.000858766 -0.000055654 0.000469531 9 6 0.002166582 0.000020788 0.000735484 10 1 -0.000224568 0.000023538 0.000255674 11 1 0.000144047 -0.000064999 -0.000369470 12 6 0.002165854 -0.000021093 0.000735775 13 1 0.000143898 0.000064933 -0.000369580 14 1 -0.000224759 -0.000023540 0.000255826 15 6 0.001398308 0.000193894 0.000126132 16 1 0.000151591 0.000011785 0.000025776 17 6 0.001398615 -0.000193528 0.000126628 18 1 0.000151664 -0.000011777 0.000025857 19 8 -0.001602805 -0.000113441 0.000872022 20 8 -0.001602864 0.000113932 0.000871721 21 6 -0.002769833 0.000000026 -0.000844274 22 1 -0.000466683 -0.000000003 -0.000059315 23 1 -0.000171251 -0.000000023 -0.000330487 ------------------------------------------------------------------- Cartesian Forces: Max 0.006935443 RMS 0.001960803 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 = 0.000000011 at pt 75 Maximum DWI gradient std dev = 0.003726082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26352 NET REACTION COORDINATE UP TO THIS POINT = 4.21615 # 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 -1.000306 0.663878 -1.138028 2 6 0 -1.000316 -0.664058 -1.137901 3 6 0 1.486282 -1.421892 0.227793 4 6 0 1.486439 1.421896 0.227531 5 1 0 -0.492469 -1.392569 -1.743392 6 1 0 -0.492434 1.392268 -1.743643 7 1 0 1.424491 2.507561 0.167260 8 1 0 1.424189 -2.507560 0.167720 9 6 0 0.854997 0.780541 1.439726 10 1 0 1.402451 1.143488 2.321908 11 1 0 -0.161032 1.173966 1.553789 12 6 0 0.855009 -0.780236 1.439918 13 1 0 -0.160999 -1.173638 1.554241 14 1 0 1.402609 -1.142960 2.322103 15 6 0 2.165617 0.729977 -0.701760 16 1 0 2.652745 1.248391 -1.525131 17 6 0 2.165521 -0.730225 -0.701637 18 1 0 2.652552 -1.248840 -1.524939 19 8 0 -1.832492 1.155670 -0.136946 20 8 0 -1.832503 -1.155651 -0.136725 21 6 0 -2.449673 0.000066 0.434598 22 1 0 -2.298551 0.000169 1.520638 23 1 0 -3.525069 0.000050 0.198349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327936 0.000000 3 C 3.521225 2.936427 0.000000 4 C 2.936536 3.521301 2.843789 0.000000 5 H 2.203029 1.074828 2.793186 3.965076 0.000000 6 H 1.074829 2.203031 3.965019 2.793267 2.784837 7 H 3.313998 4.200274 3.930406 1.089100 4.747246 8 H 4.200140 3.313815 1.089100 3.930404 2.927308 9 C 3.178140 3.489013 2.591913 1.509792 4.082929 10 H 4.239625 4.583753 3.312631 2.114470 5.152570 11 H 2.865389 3.365699 3.348191 2.129458 4.191462 12 C 3.489049 3.178188 1.509793 2.591905 3.510572 13 H 3.365890 2.865616 2.129467 3.348284 3.321474 14 H 4.583794 4.239696 2.114459 3.312514 4.492424 15 C 3.196524 3.486643 2.440514 1.342987 3.557474 16 H 3.719716 4.141529 3.400558 2.112391 4.112746 17 C 3.486606 3.196440 1.342986 2.440518 2.930677 18 H 4.141445 3.719571 2.112393 3.400559 3.155873 19 O 1.391602 2.237373 4.217952 3.349480 3.296945 20 O 2.237374 1.391601 3.349341 4.218033 2.105516 21 C 2.239299 2.239297 4.190044 4.190161 3.242487 22 H 3.032235 3.032234 4.244840 4.244948 3.981902 23 H 2.932746 2.932744 5.209263 5.209387 3.860882 6 7 8 9 10 6 H 0.000000 7 H 2.927461 0.000000 8 H 4.747147 5.015121 0.000000 9 C 3.510501 2.219480 3.571216 0.000000 10 H 4.492347 2.550233 4.239239 1.099855 0.000000 11 H 3.321226 2.492954 4.241196 1.095494 1.742243 12 C 4.082944 3.571215 2.219483 1.560776 2.185935 13 H 4.191630 4.241311 2.492912 2.205488 2.898752 14 H 5.152558 4.239119 2.550287 2.185938 2.286448 15 C 2.930765 2.112881 3.433272 2.511223 3.145788 16 H 3.156041 2.440964 4.299100 3.498736 4.046474 17 C 3.557453 3.433273 2.112884 2.930072 3.637981 18 H 4.112690 4.299096 2.440972 4.017316 4.699385 19 O 2.105518 3.539504 4.911012 3.138346 4.063369 20 O 3.296947 4.911165 3.539263 3.668337 4.668602 21 C 3.242490 4.622569 4.622360 3.541224 4.439393 22 H 3.981900 4.688250 4.688058 3.249676 3.955582 23 H 3.860892 5.548579 5.548351 4.619000 5.486110 11 12 13 14 15 11 H 0.000000 12 C 2.205495 0.000000 13 H 2.347603 1.095494 0.000000 14 H 2.898865 1.099857 1.742246 0.000000 15 C 3.270767 2.930055 3.758515 3.637832 0.000000 16 H 4.171646 4.017300 4.823475 4.699213 1.088111 17 C 3.758422 2.511216 3.270826 3.145694 1.460202 18 H 4.823361 3.498733 4.171699 4.046394 2.197829 19 O 2.377541 3.668363 3.328615 4.668672 4.060185 20 O 3.328479 3.138385 2.377733 4.063489 4.456436 21 C 2.805086 3.541251 2.805211 4.439511 4.808844 22 H 2.438829 3.249690 2.438869 3.955714 5.039887 23 H 3.812092 4.619028 3.812211 5.486238 5.807487 16 17 18 19 20 16 H 0.000000 17 C 2.197828 0.000000 18 H 2.497232 1.088112 0.000000 19 O 4.696062 4.456409 5.274828 0.000000 20 O 5.274897 4.060087 4.695906 2.311321 0.000000 21 C 5.606560 4.808780 5.606447 1.429334 1.429333 22 H 5.945595 5.039833 5.945501 2.073639 2.073638 23 H 6.534075 5.807417 6.533946 2.076704 2.076705 21 22 23 21 C 0.000000 22 H 1.096503 0.000000 23 H 1.101041 1.803550 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): 1.8124722 0.9139981 0.8670918 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 634.1508610279 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) = -500.516781110 A.U. after 10 cycles NFock= 10 Conv=0.48D-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= 1.01D-01 1.05D-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= 2.46D-02 6.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-04 2.09D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.65D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-09 4.39D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.23D-13 1.17D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.55D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.006426809 0.000009998 -0.003862380 2 6 -0.006426745 -0.000010398 -0.003862424 3 6 0.005687419 -0.000510688 0.002803604 4 6 0.005686731 0.000510704 0.002803040 5 1 -0.000526020 0.000007829 -0.000327562 6 1 -0.000526093 -0.000007859 -0.000327614 7 1 0.000774184 0.000037916 0.000420808 8 1 0.000774330 -0.000037911 0.000420858 9 6 0.002171783 0.000017763 0.000755030 10 1 -0.000175631 0.000022461 0.000225986 11 1 0.000153606 -0.000061448 -0.000316537 12 6 0.002171178 -0.000018029 0.000755275 13 1 0.000153485 0.000061387 -0.000316628 14 1 -0.000175790 -0.000022459 0.000226112 15 6 0.001387950 0.000159287 0.000172837 16 1 0.000147752 0.000009369 0.000028418 17 6 0.001388235 -0.000158986 0.000173285 18 1 0.000147823 -0.000009362 0.000028491 19 8 -0.001522749 -0.000140212 0.000773347 20 8 -0.001522746 0.000140663 0.000773101 21 6 -0.002716861 0.000000000 -0.000937269 22 1 -0.000463741 -0.000000001 -0.000070007 23 1 -0.000161289 -0.000000025 -0.000339773 ------------------------------------------------------------------- Cartesian Forces: Max 0.006426809 RMS 0.001806541 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 = 0.000000037 at pt 71 Maximum DWI gradient std dev = 0.003751832 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 4.47966 # 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 -1.016405 0.663801 -1.147665 2 6 0 -1.016414 -0.663982 -1.147539 3 6 0 1.500401 -1.423041 0.234741 4 6 0 1.500557 1.423045 0.234477 5 1 0 -0.508527 -1.392434 -1.753474 6 1 0 -0.508493 1.392133 -1.753726 7 1 0 1.447189 2.509449 0.179538 8 1 0 1.446891 -2.509448 0.180000 9 6 0 0.860683 0.780501 1.441639 10 1 0 1.398301 1.144516 2.329393 11 1 0 -0.157155 1.172459 1.544882 12 6 0 0.860693 -0.780197 1.441832 13 1 0 -0.157127 -1.172134 1.545331 14 1 0 1.398455 -1.143988 2.329592 15 6 0 2.169252 0.730335 -0.701286 16 1 0 2.657217 1.248691 -1.524185 17 6 0 2.169157 -0.730581 -0.701163 18 1 0 2.657026 -1.249140 -1.523991 19 8 0 -1.835435 1.155415 -0.135465 20 8 0 -1.835446 -1.155396 -0.135245 21 6 0 -2.456669 0.000066 0.432026 22 1 0 -2.312880 0.000169 1.518753 23 1 0 -3.530508 0.000049 0.187621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327783 0.000000 3 C 3.549686 2.970055 0.000000 4 C 2.970163 3.549759 2.846087 0.000000 5 H 2.202963 1.075058 2.826610 3.989397 0.000000 6 H 1.075059 2.202965 3.989344 2.826692 2.784567 7 H 3.352190 4.230973 3.933238 1.089100 4.773473 8 H 4.230843 3.352011 1.089100 3.933236 2.968114 9 C 3.200246 3.509112 2.592575 1.509815 4.099406 10 H 4.260496 4.603321 3.315169 2.115824 5.171258 11 H 2.871733 3.370455 3.346728 2.127901 4.193005 12 C 3.509148 3.200293 1.509816 2.592568 3.529812 13 H 3.370644 2.871958 2.127910 3.346820 3.324775 14 H 4.603364 4.260568 2.115813 3.315055 4.513284 15 C 3.217467 3.505956 2.441421 1.342629 3.575436 16 H 3.738899 4.158816 3.401499 2.112144 4.129171 17 C 3.505919 3.217383 1.342628 2.441425 2.952185 18 H 4.158733 3.738755 2.112146 3.401500 3.177093 19 O 1.391777 2.237251 4.232410 3.367094 3.296994 20 O 2.237253 1.391776 3.366957 4.232489 2.106079 21 C 2.238376 2.238374 4.209817 4.209932 3.242025 22 H 3.038263 3.038261 4.267943 4.268049 3.987794 23 H 2.923058 2.923056 5.228523 5.228644 3.852172 6 7 8 9 10 6 H 0.000000 7 H 2.968266 0.000000 8 H 4.773380 5.018897 0.000000 9 C 3.529744 2.219493 3.571994 0.000000 10 H 4.513207 2.547020 4.239540 1.099839 0.000000 11 H 3.324531 2.495120 4.241734 1.095574 1.742320 12 C 4.099424 3.571993 2.219495 1.560698 2.186620 13 H 4.193173 4.241847 2.495078 2.204421 2.898443 14 H 5.171252 4.239423 2.547072 2.186622 2.288503 15 C 2.952275 2.112457 3.434335 2.511374 3.154509 16 H 3.177261 2.440563 4.300319 3.498978 4.055340 17 C 3.575418 3.434336 2.112459 2.930371 3.646159 18 H 4.129118 4.300315 2.440571 4.017618 4.707712 19 O 2.106081 3.564864 4.929950 3.145929 4.066041 20 O 3.296996 4.930098 3.564628 3.674693 4.671311 21 C 3.242029 4.647672 4.647468 3.554324 4.446409 22 H 3.987793 4.714669 4.714480 3.269001 3.967308 23 H 3.852181 5.574461 5.574238 4.632949 5.494556 11 12 13 14 15 11 H 0.000000 12 C 2.204427 0.000000 13 H 2.344593 1.095574 0.000000 14 H 2.898554 1.099841 1.742323 0.000000 15 C 3.263880 2.930356 3.752161 3.646016 0.000000 16 H 4.164813 4.017604 4.816934 4.707546 1.088102 17 C 3.752067 2.511367 3.263939 3.154420 1.460916 18 H 4.816818 3.498975 4.164868 4.055264 2.198429 19 O 2.374970 3.674720 3.325549 4.671381 4.066739 20 O 3.325417 3.145967 2.375157 4.066161 4.462509 21 C 2.810821 3.554350 2.810942 4.446526 4.818385 22 H 2.453997 3.269015 2.454032 3.967438 5.054822 23 H 3.820499 4.632976 3.820613 5.494682 5.814700 16 17 18 19 20 16 H 0.000000 17 C 2.198428 0.000000 18 H 2.497832 1.088102 0.000000 19 O 4.703314 4.462483 5.281297 0.000000 20 O 5.281364 4.066642 4.703159 2.310811 0.000000 21 C 5.615840 4.818322 5.615727 1.429269 1.429268 22 H 5.959878 5.054768 5.959785 2.073399 2.073399 23 H 6.540438 5.814631 6.540311 2.076663 2.076663 21 22 23 21 C 0.000000 22 H 1.096198 0.000000 23 H 1.101301 1.804031 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): 1.8080299 0.9070871 0.8616236 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 633.0682927582 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) = -500.517953694 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 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= 2.43D-02 6.21D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.30D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.74D-10 4.35D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.76D-13 1.12D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.41D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.005937973 0.000022463 -0.003463483 2 6 -0.005937871 -0.000022807 -0.003463475 3 6 0.005132896 -0.000394735 0.002503007 4 6 0.005132313 0.000394760 0.002502540 5 1 -0.000517289 0.000006682 -0.000320353 6 1 -0.000517358 -0.000006711 -0.000320399 7 1 0.000691060 0.000024221 0.000372441 8 1 0.000691188 -0.000024213 0.000372484 9 6 0.002160844 0.000015689 0.000764484 10 1 -0.000129657 0.000020998 0.000198975 11 1 0.000160008 -0.000057092 -0.000265842 12 6 0.002160366 -0.000015916 0.000764699 13 1 0.000159911 0.000057033 -0.000265915 14 1 -0.000129782 -0.000020994 0.000199079 15 6 0.001377894 0.000130734 0.000216971 16 1 0.000142175 0.000007203 0.000029635 17 6 0.001378156 -0.000130486 0.000217362 18 1 0.000142240 -0.000007197 0.000029701 19 8 -0.001448558 -0.000160909 0.000683554 20 8 -0.001448502 0.000161320 0.000683370 21 6 -0.002653452 -0.000000016 -0.001013412 22 1 -0.000458408 -0.000000001 -0.000079803 23 1 -0.000150200 -0.000000028 -0.000345621 ------------------------------------------------------------------- Cartesian Forces: Max 0.005937973 RMS 0.001661185 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 = 0.000000052 at pt 70 Maximum DWI gradient std dev = 0.003754259 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 4.74317 # 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 -1.032565 0.663762 -1.157061 2 6 0 -1.032574 -0.663944 -1.156934 3 6 0 1.514235 -1.424000 0.241472 4 6 0 1.514389 1.424004 0.241207 5 1 0 -0.525575 -1.392311 -1.764108 6 1 0 -0.525543 1.392008 -1.764362 7 1 0 1.469145 2.511016 0.191301 8 1 0 1.468851 -2.511015 0.191764 9 6 0 0.866817 0.780463 1.443744 10 1 0 1.395201 1.145535 2.336568 11 1 0 -0.152662 1.170939 1.536820 12 6 0 0.866826 -0.780159 1.443938 13 1 0 -0.152637 -1.170615 1.537268 14 1 0 1.395351 -1.145007 2.336771 15 6 0 2.173178 0.730649 -0.700651 16 1 0 2.661888 1.248946 -1.523134 17 6 0 2.173083 -0.730895 -0.700527 18 1 0 2.661699 -1.249395 -1.522938 19 8 0 -1.838484 1.155100 -0.134037 20 8 0 -1.838495 -1.155079 -0.133817 21 6 0 -2.464084 0.000066 0.429036 22 1 0 -2.328247 0.000169 1.516460 23 1 0 -3.536144 0.000048 0.175786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327706 0.000000 3 C 3.577825 3.003242 0.000000 4 C 3.003347 3.577896 2.848004 0.000000 5 H 2.202948 1.075280 2.860800 4.014271 0.000000 6 H 1.075280 2.202950 4.014221 2.860883 2.784319 7 H 3.389539 4.261068 3.935594 1.089097 4.799843 8 H 4.260941 3.389363 1.089097 3.935593 3.009097 9 C 3.222647 3.529522 2.593119 1.509831 4.117040 10 H 4.281541 4.623079 3.317545 2.117142 5.190913 11 H 2.878967 3.375996 3.345173 2.126433 4.195884 12 C 3.529559 3.222694 1.509833 2.593112 3.550361 13 H 3.376184 2.879189 2.126442 3.345265 3.329762 14 H 4.623124 4.281614 2.117132 3.317435 4.535231 15 C 3.238760 3.525610 2.442194 1.342327 3.594602 16 H 3.758382 4.176398 3.402290 2.111942 4.146592 17 C 3.525574 3.238677 1.342326 2.442197 2.975135 18 H 4.176317 3.758239 2.111943 3.402292 3.199578 19 O 1.391940 2.237125 4.246586 3.384506 3.296993 20 O 2.237127 1.391938 3.384370 4.246663 2.106629 21 C 2.237285 2.237283 4.229677 4.229790 3.241360 22 H 3.044152 3.044150 4.291680 4.291786 3.993839 23 H 2.912886 2.912884 5.247719 5.247839 3.842575 6 7 8 9 10 6 H 0.000000 7 H 3.009248 0.000000 8 H 4.799753 5.022031 0.000000 9 C 3.550296 2.219510 3.572635 0.000000 10 H 4.535155 2.544047 4.239807 1.099819 0.000000 11 H 3.329522 2.497296 4.242082 1.095661 1.742447 12 C 4.117061 3.572634 2.219513 1.560621 2.187296 13 H 4.196052 4.242194 2.497253 2.203347 2.898143 14 H 5.190912 4.239691 2.544098 2.187299 2.290541 15 C 2.975226 2.112096 3.435239 2.511472 3.162607 16 H 3.199747 2.440235 4.301339 3.499160 4.063556 17 C 3.594586 3.435240 2.112098 2.930603 3.653770 18 H 4.146542 4.301336 2.440241 4.017851 4.715453 19 O 2.106632 3.589535 4.948233 3.154109 4.069484 20 O 3.296995 4.948377 3.589304 3.681540 4.674657 21 C 3.241363 4.672438 4.672237 3.568410 4.454756 22 H 3.993838 4.741369 4.741183 3.289768 3.981017 23 H 3.842583 5.599832 5.599613 4.647885 5.504478 11 12 13 14 15 11 H 0.000000 12 C 2.203353 0.000000 13 H 2.341554 1.095661 0.000000 14 H 2.898253 1.099820 1.742449 0.000000 15 C 3.257248 2.930590 3.745998 3.653632 0.000000 16 H 4.158257 4.017839 4.810601 4.715293 1.088093 17 C 3.745903 2.511467 3.257308 3.162520 1.461543 18 H 4.810485 3.499158 4.158312 4.063482 2.198950 19 O 2.373608 3.681567 3.323295 4.674727 4.073652 20 O 3.323165 3.154146 2.373791 4.069603 4.468869 21 C 2.817942 3.568436 2.818059 4.454872 4.828472 22 H 2.470685 3.289781 2.470718 3.981145 5.070700 23 H 3.830320 4.647911 3.830431 5.504603 5.822223 16 17 18 19 20 16 H 0.000000 17 C 2.198950 0.000000 18 H 2.498341 1.088094 0.000000 19 O 4.710812 4.468843 5.287938 0.000000 20 O 5.288004 4.073556 4.710658 2.310179 0.000000 21 C 5.625501 4.828410 5.625390 1.429171 1.429170 22 H 5.974949 5.070647 5.974856 2.073131 2.073131 23 H 6.546883 5.822154 6.546757 2.076580 2.076580 21 22 23 21 C 0.000000 22 H 1.095875 0.000000 23 H 1.101567 1.804556 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): 1.8038341 0.9001025 0.8560744 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 631.9847318217 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) = -500.519031231 A.U. after 10 cycles NFock= 10 Conv=0.44D-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= 9.92D-02 1.13D-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= 2.41D-02 6.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.98D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.24D-10 4.30D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.37D-13 1.07D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.28D-16 2.29D-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 -0.005469776 0.000031151 -0.003094210 2 6 -0.005469647 -0.000031444 -0.003094168 3 6 0.004612359 -0.000301720 0.002219603 4 6 0.004611868 0.000301749 0.002219220 5 1 -0.000501738 0.000005906 -0.000306447 6 1 -0.000501803 -0.000005934 -0.000306487 7 1 0.000611281 0.000014183 0.000325768 8 1 0.000611391 -0.000014173 0.000325805 9 6 0.002134628 0.000014075 0.000764983 10 1 -0.000087185 0.000019284 0.000174673 11 1 0.000163464 -0.000052111 -0.000218092 12 6 0.002134276 -0.000014268 0.000765180 13 1 0.000163390 0.000052054 -0.000218145 14 1 -0.000087278 -0.000019276 0.000174758 15 6 0.001367205 0.000107101 0.000256384 16 1 0.000135823 0.000005375 0.000029955 17 6 0.001367436 -0.000106898 0.000256716 18 1 0.000135880 -0.000005370 0.000030012 19 8 -0.001381367 -0.000176787 0.000601399 20 8 -0.001381261 0.000177164 0.000601277 21 6 -0.002580262 -0.000000028 -0.001071821 22 1 -0.000450519 -0.000000001 -0.000088635 23 1 -0.000138164 -0.000000030 -0.000347728 ------------------------------------------------------------------- Cartesian Forces: Max 0.005469776 RMS 0.001524769 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 = 0.000000058 at pt 69 Maximum DWI gradient std dev = 0.003739552 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.00669 # 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 -1.048771 0.663755 -1.166204 2 6 0 -1.048779 -0.663938 -1.166077 3 6 0 1.527760 -1.424794 0.247963 4 6 0 1.527912 1.424798 0.247697 5 1 0 -0.543468 -1.392211 -1.775141 6 1 0 -0.543440 1.391907 -1.775396 7 1 0 1.490242 2.512298 0.202467 8 1 0 1.489952 -2.512297 0.202931 9 6 0 0.873402 0.780427 1.446040 10 1 0 1.393227 1.146529 2.343424 11 1 0 -0.147558 1.169424 1.529692 12 6 0 0.873410 -0.780123 1.446234 13 1 0 -0.147536 -1.169102 1.530138 14 1 0 1.393376 -1.146000 2.343630 15 6 0 2.177421 0.730926 -0.699844 16 1 0 2.666751 1.249156 -1.521990 17 6 0 2.177327 -0.731171 -0.699719 18 1 0 2.666564 -1.249605 -1.521792 19 8 0 -1.841660 1.154724 -0.132665 20 8 0 -1.841671 -1.154703 -0.132444 21 6 0 -2.471925 0.000066 0.425622 22 1 0 -2.344657 0.000169 1.513743 23 1 0 -3.541967 0.000047 0.162843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327693 0.000000 3 C 3.605608 3.035945 0.000000 4 C 3.036049 3.605677 2.849592 0.000000 5 H 2.202982 1.075490 2.895513 4.039558 0.000000 6 H 1.075491 2.202984 4.039511 2.895597 2.784118 7 H 3.425924 4.290456 3.937533 1.089092 4.826189 8 H 4.290332 3.425751 1.089092 3.937532 3.049944 9 C 3.245331 3.550228 2.593563 1.509842 4.135684 10 H 4.302779 4.643036 3.319753 2.118406 5.211388 11 H 2.887168 3.382393 3.343574 2.125072 4.200076 12 C 3.550266 3.245378 1.509843 2.593558 3.572037 13 H 3.382580 2.887388 2.125081 3.343666 3.336377 14 H 4.643083 4.302853 2.118397 3.319644 4.558098 15 C 3.260416 3.545615 2.442852 1.342071 3.614860 16 H 3.778145 4.194254 3.402946 2.111775 4.164903 17 C 3.545580 3.260333 1.342070 2.442855 2.999372 18 H 4.194175 3.778004 2.111776 3.402947 3.223171 19 O 1.392094 2.236992 4.260490 3.401710 3.296954 20 O 2.236993 1.392093 3.401576 4.260565 2.107176 21 C 2.236015 2.236013 4.249620 4.249731 3.240484 22 H 3.049882 3.049881 4.316055 4.316160 3.999970 23 H 2.902223 2.902221 5.266834 5.266953 3.832121 6 7 8 9 10 6 H 0.000000 7 H 3.050095 0.000000 8 H 4.826103 5.024595 0.000000 9 C 3.571974 2.219537 3.573161 0.000000 10 H 4.558022 2.541345 4.240056 1.099794 0.000000 11 H 3.336140 2.499445 4.242264 1.095753 1.742614 12 C 4.135708 3.573160 2.219538 1.560550 2.187956 13 H 4.200246 4.242374 2.499403 2.202283 2.897850 14 H 5.211392 4.239942 2.541394 2.187959 2.292529 15 C 2.999465 2.111792 3.436002 2.511520 3.170042 16 H 3.223340 2.439970 4.302179 3.499287 4.071096 17 C 3.614846 3.436003 2.111794 2.930773 3.660777 18 H 4.164856 4.302176 2.439975 4.018021 4.722578 19 O 2.107178 3.613432 4.965813 3.162905 4.073767 20 O 3.296956 4.965954 3.613204 3.688896 4.678692 21 C 3.240488 4.696794 4.696597 3.583493 4.464498 22 H 3.999969 4.768300 4.768117 3.311992 3.996785 23 H 3.832129 5.624598 5.624383 4.663804 5.515931 11 12 13 14 15 11 H 0.000000 12 C 2.202288 0.000000 13 H 2.338526 1.095753 0.000000 14 H 2.897958 1.099796 1.742616 0.000000 15 C 3.250945 2.930762 3.740101 3.660644 0.000000 16 H 4.152043 4.018010 4.804547 4.722423 1.088086 17 C 3.740004 2.511516 3.251006 3.169958 1.462097 18 H 4.804429 3.499285 4.152098 4.071023 2.199401 19 O 2.373526 3.688924 3.321918 4.678763 4.080969 20 O 3.321789 3.162941 2.373706 4.073885 4.475560 21 C 2.826491 3.583519 2.826605 4.464613 4.839137 22 H 2.488906 3.312004 2.488937 3.996912 5.087550 23 H 3.841579 4.663830 3.841688 5.516055 5.830078 16 17 18 19 20 16 H 0.000000 17 C 2.199400 0.000000 18 H 2.498761 1.088086 0.000000 19 O 4.718571 4.475535 5.294767 0.000000 20 O 5.294832 4.080873 4.718419 2.309427 0.000000 21 C 5.635549 4.839075 5.635439 1.429039 1.429038 22 H 5.990815 5.087496 5.990722 2.072839 2.072838 23 H 6.553405 5.830010 6.553280 2.076451 2.076451 21 22 23 21 C 0.000000 22 H 1.095538 0.000000 23 H 1.101836 1.805126 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): 1.7998851 0.8930494 0.8504405 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 630.9000690299 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. SCF Done: E(RB3LYP) = -500.520019321 A.U. after 9 cycles NFock= 9 Conv=0.87D-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= 9.85D-02 1.16D-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= 2.39D-02 6.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.69D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.82D-10 4.24D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.03D-13 1.00D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.15D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.005022412 0.000036874 -0.002752772 2 6 -0.005022306 -0.000037188 -0.002752653 3 6 0.004127152 -0.000228416 0.001954880 4 6 0.004126738 0.000228457 0.001954578 5 1 -0.000480791 0.000005363 -0.000287854 6 1 -0.000480837 -0.000005355 -0.000287904 7 1 0.000536193 0.000007283 0.000281739 8 1 0.000536288 -0.000007249 0.000281770 9 6 0.002094090 0.000012553 0.000757157 10 1 -0.000048689 0.000017436 0.000152953 11 1 0.000164239 -0.000046759 -0.000173988 12 6 0.002093863 -0.000012747 0.000757322 13 1 0.000164196 0.000046713 -0.000174017 14 1 -0.000048752 -0.000017417 0.000153021 15 6 0.001354689 0.000087491 0.000289616 16 1 0.000129315 0.000003911 0.000029736 17 6 0.001354857 -0.000087356 0.000289924 18 1 0.000129364 -0.000003901 0.000029782 19 8 -0.001322293 -0.000188508 0.000525366 20 8 -0.001322086 0.000188908 0.000525240 21 6 -0.002497545 -0.000000076 -0.001111771 22 1 -0.000439846 0.000000007 -0.000096380 23 1 -0.000125428 -0.000000023 -0.000345744 ------------------------------------------------------------------- Cartesian Forces: Max 0.005022412 RMS 0.001397128 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 = 0.000000061 at pt 69 Maximum DWI gradient std dev = 0.003727074 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.27019 # 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 -1.065001 0.663775 -1.175079 2 6 0 -1.065009 -0.663958 -1.174952 3 6 0 1.540955 -1.425448 0.254191 4 6 0 1.541106 1.425452 0.253923 5 1 0 -0.562063 -1.392141 -1.786427 6 1 0 -0.562037 1.391836 -1.786683 7 1 0 1.510393 2.513333 0.212970 8 1 0 1.510106 -2.513332 0.213436 9 6 0 0.880434 0.780395 1.448520 10 1 0 1.392442 1.147484 2.349954 11 1 0 -0.141854 1.167933 1.523566 12 6 0 0.880442 -0.780092 1.448714 13 1 0 -0.141834 -1.167614 1.524012 14 1 0 1.392589 -1.146955 2.350163 15 6 0 2.182008 0.731171 -0.698858 16 1 0 2.671814 1.249326 -1.520759 17 6 0 2.181915 -0.731415 -0.698732 18 1 0 2.671628 -1.249775 -1.520560 19 8 0 -1.844987 1.154289 -0.131353 20 8 0 -1.844997 -1.154267 -0.131133 21 6 0 -2.480192 0.000066 0.421788 22 1 0 -2.362092 0.000169 1.510592 23 1 0 -3.547961 0.000045 0.148826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327734 0.000000 3 C 3.632998 3.068121 0.000000 4 C 3.068224 3.633065 2.850899 0.000000 5 H 2.203062 1.075688 2.930514 4.065117 0.000000 6 H 1.075689 2.203064 4.065074 2.930600 2.783977 7 H 3.461242 4.319051 3.939114 1.089085 4.852359 8 H 4.318930 3.461072 1.089085 3.939114 3.090373 9 C 3.268270 3.571206 2.593926 1.509849 4.155188 10 H 4.324218 4.663191 3.321785 2.119602 5.232536 11 H 2.896388 3.389697 3.341973 2.123832 4.205545 12 C 3.571245 3.268316 1.509850 2.593921 3.594657 13 H 3.389884 2.896606 2.123841 3.342065 3.344549 14 H 4.663242 4.324293 2.119592 3.321679 4.581720 15 C 3.282438 3.565974 2.443410 1.341855 3.636094 16 H 3.798178 4.212373 3.403484 2.111639 4.184004 17 C 3.565940 3.282354 1.341854 2.443412 3.024740 18 H 4.212295 3.798037 2.111639 3.403484 3.247725 19 O 1.392245 2.236848 4.274142 3.418713 3.296888 20 O 2.236849 1.392243 3.418580 4.274215 2.107724 21 C 2.234560 2.234558 4.269637 4.269747 3.239394 22 H 3.055429 3.055427 4.341049 4.341152 4.006116 23 H 2.891081 2.891079 5.285849 5.285966 3.820860 6 7 8 9 10 6 H 0.000000 7 H 3.090523 0.000000 8 H 4.852277 5.026665 0.000000 9 C 3.594596 2.219573 3.573592 0.000000 10 H 4.581644 2.538928 4.240298 1.099768 0.000000 11 H 3.344315 2.501536 4.242302 1.095851 1.742813 12 C 4.155215 3.573591 2.219574 1.560487 2.188590 13 H 4.205718 4.242411 2.501494 2.201243 2.897561 14 H 5.232544 4.240186 2.538976 2.188593 2.294439 15 C 3.024834 2.111539 3.436645 2.511523 3.176789 16 H 3.247894 2.439760 4.302858 3.499365 4.077939 17 C 3.636084 3.436646 2.111541 2.930890 3.667154 18 H 4.183960 4.302856 2.439765 4.018134 4.729064 19 O 2.107726 3.636500 4.982667 3.172336 4.078956 20 O 3.296889 4.982804 3.636276 3.696782 4.683467 21 C 3.239397 4.720687 4.720493 3.599569 4.475677 22 H 4.006115 4.795409 4.795229 3.335653 4.014646 23 H 3.820867 5.648688 5.648476 4.680688 5.528939 11 12 13 14 15 11 H 0.000000 12 C 2.201248 0.000000 13 H 2.335547 1.095851 0.000000 14 H 2.897668 1.099769 1.742815 0.000000 15 C 3.245037 2.930880 3.734538 3.667024 0.000000 16 H 4.146235 4.018124 4.798837 4.728913 1.088079 17 C 3.734439 2.511519 3.245099 3.176708 1.462586 18 H 4.798718 3.499362 4.146292 4.077868 2.199788 19 O 2.374786 3.696811 3.321476 4.683540 4.088738 20 O 3.321346 3.172372 2.374963 4.079074 4.482629 21 C 2.836486 3.599595 2.836599 4.475792 4.850409 22 H 2.508644 3.335665 2.508674 4.014773 5.105377 23 H 3.854276 4.680713 3.854383 5.529062 5.838292 16 17 18 19 20 16 H 0.000000 17 C 2.199788 0.000000 18 H 2.499101 1.088079 0.000000 19 O 4.726624 4.482604 5.301814 0.000000 20 O 5.301878 4.088642 4.726472 2.308557 0.000000 21 C 5.645999 4.850347 5.645890 1.428874 1.428874 22 H 6.007469 5.105323 6.007377 2.072528 2.072528 23 H 6.560017 5.838225 6.559893 2.076271 2.076271 21 22 23 21 C 0.000000 22 H 1.095190 0.000000 23 H 1.102107 1.805739 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): 1.7961835 0.8859332 0.8447192 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 629.8142660791 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= 0.000000 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. SCF Done: E(RB3LYP) = -500.520923633 A.U. after 9 cycles NFock= 9 Conv=0.76D-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= 9.79D-02 1.19D-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= 2.37D-02 6.10D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.47D-07 9.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.46D-10 4.17D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.74D-13 9.35D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.02D-16 2.18D-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 -0.004596322 0.000040444 -0.002437969 2 6 -0.004596095 -0.000040550 -0.002437985 3 6 0.003679640 -0.000171643 0.001710553 4 6 0.003679330 0.000171653 0.001710291 5 1 -0.000455567 0.000004931 -0.000266013 6 1 -0.000455644 -0.000005009 -0.000266021 7 1 0.000466757 0.000002787 0.000241078 8 1 0.000466829 -0.000002815 0.000241103 9 6 0.002040020 0.000011130 0.000741201 10 1 -0.000014644 0.000015520 0.000133701 11 1 0.000162720 -0.000041374 -0.000134207 12 6 0.002039907 -0.000011220 0.000741428 13 1 0.000162670 0.000041301 -0.000134213 14 1 -0.000014668 -0.000015516 0.000133764 15 6 0.001338971 0.000071311 0.000315760 16 1 0.000122965 0.000002743 0.000029251 17 6 0.001339164 -0.000071137 0.000315926 18 1 0.000123001 -0.000002749 0.000029290 19 8 -0.001272483 -0.000196363 0.000453723 20 8 -0.001272364 0.000196605 0.000453801 21 6 -0.002405854 0.000000012 -0.001132078 22 1 -0.000426059 -0.000000013 -0.000102962 23 1 -0.000112275 -0.000000048 -0.000339422 ------------------------------------------------------------------- Cartesian Forces: Max 0.004596322 RMS 0.001278206 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 = 0.000000065 at pt 68 Maximum DWI gradient std dev = 0.003749689 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.53370 # 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 -1.081230 0.663817 -1.183669 2 6 0 -1.081238 -0.664001 -1.183542 3 6 0 1.553810 -1.425984 0.260139 4 6 0 1.553961 1.425989 0.259871 5 1 0 -0.581205 -1.392105 -1.797820 6 1 0 -0.581181 1.391799 -1.798078 7 1 0 1.529538 2.514159 0.222766 8 1 0 1.529254 -2.514158 0.223233 9 6 0 0.887905 0.780368 1.451173 10 1 0 1.392878 1.148387 2.356157 11 1 0 -0.135570 1.166482 1.518483 12 6 0 0.887913 -0.780066 1.451368 13 1 0 -0.135551 -1.166166 1.518929 14 1 0 1.393025 -1.147857 2.356368 15 6 0 2.186959 0.731388 -0.697692 16 1 0 2.677090 1.249459 -1.519444 17 6 0 2.186866 -0.731632 -0.697565 18 1 0 2.676906 -1.249908 -1.519243 19 8 0 -1.848501 1.153798 -0.130115 20 8 0 -1.848510 -1.153775 -0.129895 21 6 0 -2.488877 0.000066 0.417552 22 1 0 -2.380489 0.000170 1.507007 23 1 0 -3.554114 0.000044 0.133817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327819 0.000000 3 C 3.659958 3.099727 0.000000 4 C 3.099830 3.660023 2.851973 0.000000 5 H 2.203185 1.075874 2.965575 4.090804 0.000000 6 H 1.075875 2.203186 4.090764 2.965662 2.783904 7 H 3.495416 4.346787 3.940395 1.089077 4.878207 8 H 4.346669 3.495248 1.089077 3.940395 3.130127 9 C 3.291424 3.592415 2.594221 1.509853 4.175390 10 H 4.345847 4.683531 3.323639 2.120713 5.254201 11 H 2.906642 3.397925 3.340407 2.122725 4.212223 12 C 3.592456 3.291470 1.509854 2.594217 3.618028 13 H 3.398114 2.906861 2.122734 3.340500 3.354173 14 H 4.683585 4.345924 2.120704 3.323535 4.605922 15 C 3.304815 3.586679 2.443884 1.341672 3.658174 16 H 3.818467 4.230743 3.403919 2.111526 4.203789 17 C 3.586646 3.304732 1.341671 2.443886 3.051066 18 H 4.230667 3.818327 2.111526 3.403920 3.273089 19 O 1.392393 2.236693 4.287575 3.435538 3.296801 20 O 2.236694 1.392392 3.435405 4.287646 2.108278 21 C 2.232922 2.232921 4.289723 4.289832 3.238090 22 H 3.060757 3.060756 4.366613 4.366716 4.012198 23 H 2.879499 2.879498 5.304753 5.304869 3.808869 6 7 8 9 10 6 H 0.000000 7 H 3.130278 0.000000 8 H 4.878129 5.028317 0.000000 9 C 3.617968 2.219618 3.573943 0.000000 10 H 4.605847 2.536802 4.240542 1.099741 0.000000 11 H 3.353940 2.503537 4.242219 1.095954 1.743037 12 C 4.175420 3.573942 2.219620 1.560434 2.189192 13 H 4.212399 4.242328 2.503495 2.200238 2.897275 14 H 5.254214 4.240431 2.536849 2.189195 2.296244 15 C 3.051162 2.111331 3.437186 2.511486 3.182836 16 H 3.273259 2.439597 4.303402 3.499399 4.084078 17 C 3.658165 3.437186 2.111333 2.930959 3.672888 18 H 4.203748 4.303399 2.439602 4.018198 4.734899 19 O 2.108280 3.658723 4.998798 3.182427 4.085109 20 O 3.296803 4.998932 3.658501 3.705220 4.689030 21 C 3.238093 4.744077 4.743887 3.616615 4.488302 22 H 4.012198 4.822627 4.822449 3.360689 4.034571 23 H 3.808875 5.672055 5.671846 4.698497 5.543484 11 12 13 14 15 11 H 0.000000 12 C 2.200243 0.000000 13 H 2.332648 1.095954 0.000000 14 H 2.897381 1.099743 1.743039 0.000000 15 C 3.239580 2.930951 3.729366 3.672761 0.000000 16 H 4.140886 4.018190 4.793527 4.734751 1.088072 17 C 3.729265 2.511482 3.239644 3.182757 1.463019 18 H 4.793406 3.499397 4.140944 4.084009 2.200119 19 O 2.377429 3.705250 3.322013 4.689105 4.097012 20 O 3.321883 3.182462 2.377604 4.085228 4.490127 21 C 2.847917 3.616641 2.848029 4.488419 4.862309 22 H 2.529838 3.360701 2.529867 4.034698 5.124155 23 H 3.868375 4.698523 3.868482 5.543609 5.846896 16 17 18 19 20 16 H 0.000000 17 C 2.200119 0.000000 18 H 2.499367 1.088073 0.000000 19 O 4.735014 4.490104 5.309122 0.000000 20 O 5.309184 4.096916 4.734862 2.307573 0.000000 21 C 5.656868 4.862247 5.656759 1.428678 1.428677 22 H 6.024884 5.124101 6.024792 2.072206 2.072206 23 H 6.566750 5.846828 6.566627 2.076036 2.076036 21 22 23 21 C 0.000000 22 H 1.094834 0.000000 23 H 1.102377 1.806391 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): 1.7927305 0.8787596 0.8389084 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 628.7274117486 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. SCF Done: E(RB3LYP) = -500.521749892 A.U. after 10 cycles NFock= 10 Conv=0.38D-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= 9.74D-02 1.22D-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= 2.35D-02 6.05D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-07 9.92D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.16D-10 4.09D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.48D-13 8.61D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.91D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.004192392 0.000042540 -0.002148613 2 6 -0.004192235 -0.000042728 -0.002148518 3 6 0.003272423 -0.000128097 0.001488336 4 6 0.003272181 0.000128122 0.001488151 5 1 -0.000426981 0.000004684 -0.000242220 6 1 -0.000427029 -0.000004700 -0.000242250 7 1 0.000403762 0.000000263 0.000204285 8 1 0.000403821 -0.000000250 0.000204303 9 6 0.001973562 0.000009468 0.000717671 10 1 0.000014400 0.000013652 0.000116715 11 1 0.000159196 -0.000036116 -0.000099436 12 6 0.001973567 -0.000009586 0.000717867 13 1 0.000159180 0.000036060 -0.000099417 14 1 0.000014406 -0.000013630 0.000116763 15 6 0.001319056 0.000057674 0.000334218 16 1 0.000116931 0.000001884 0.000028555 17 6 0.001319158 -0.000057580 0.000334390 18 1 0.000116958 -0.000001881 0.000028582 19 8 -0.001233421 -0.000200157 0.000384793 20 8 -0.001233182 0.000200467 0.000384811 21 6 -0.002305077 -0.000000058 -0.001132703 22 1 -0.000408994 0.000000001 -0.000107940 23 1 -0.000099292 -0.000000032 -0.000328344 ------------------------------------------------------------------- Cartesian Forces: Max 0.004192392 RMS 0.001167989 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 = 0.000000070 at pt 68 Maximum DWI gradient std dev = 0.003833220 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.79721 # 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 -1.097426 0.663878 -1.191952 2 6 0 -1.097432 -0.664063 -1.191825 3 6 0 1.566329 -1.426425 0.265798 4 6 0 1.566479 1.426429 0.265529 5 1 0 -0.600729 -1.392103 -1.809177 6 1 0 -0.600707 1.391796 -1.809437 7 1 0 1.547657 2.514813 0.231836 8 1 0 1.547375 -2.514812 0.232303 9 6 0 0.895798 0.780346 1.453984 10 1 0 1.394533 1.149229 2.362037 11 1 0 -0.128738 1.165084 1.514442 12 6 0 0.895805 -0.780044 1.454180 13 1 0 -0.128719 -1.164770 1.514890 14 1 0 1.394681 -1.148698 2.362251 15 6 0 2.192292 0.731580 -0.696349 16 1 0 2.682597 1.249561 -1.518046 17 6 0 2.192199 -0.731824 -0.696222 18 1 0 2.682414 -1.250010 -1.517844 19 8 0 -1.852245 1.153255 -0.128970 20 8 0 -1.852254 -1.153231 -0.128750 21 6 0 -2.497965 0.000066 0.412946 22 1 0 -2.399738 0.000170 1.503003 23 1 0 -3.560416 0.000042 0.117960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327941 0.000000 3 C 3.686461 3.130732 0.000000 4 C 3.130834 3.686524 2.852853 0.000000 5 H 2.203346 1.076048 3.000474 4.116469 0.000000 6 H 1.076048 2.203347 4.116432 3.000563 2.783899 7 H 3.528398 4.373621 3.941428 1.089068 4.903599 8 H 4.373505 3.528232 1.089068 3.941428 3.168986 9 C 3.314736 3.613804 2.594462 1.509854 4.196110 10 H 4.367638 4.704025 3.325316 2.121733 5.276217 11 H 2.917898 3.407055 3.338904 2.121755 4.220003 12 C 3.613847 3.314783 1.509855 2.594458 3.641940 13 H 3.407248 2.918118 2.121764 3.338998 3.365099 14 H 4.704082 4.367717 2.121724 3.325212 4.630521 15 C 3.327528 3.607714 2.444287 1.341517 3.680948 16 H 3.839001 4.249353 3.404269 2.111431 4.224142 17 C 3.607681 3.327445 1.341516 2.444288 3.078163 18 H 4.249277 3.838861 2.111432 3.404270 3.299105 19 O 1.392542 2.236526 4.300842 3.452235 3.296700 20 O 2.236527 1.392540 3.452103 4.300911 2.108841 21 C 2.231111 2.231109 4.309874 4.309982 3.236583 22 H 3.065829 3.065828 4.392669 4.392770 4.018133 23 H 2.867554 2.867553 5.323549 5.323665 3.796270 6 7 8 9 10 6 H 0.000000 7 H 3.169137 0.000000 8 H 4.903524 5.029625 0.000000 9 C 3.641883 2.219672 3.574230 0.000000 10 H 4.630445 2.534961 4.240793 1.099715 0.000000 11 H 3.364866 2.505424 4.242036 1.096061 1.743279 12 C 4.196144 3.574229 2.219673 1.560389 2.189755 13 H 4.220183 4.242145 2.505381 2.199277 2.896990 14 H 5.276236 4.240682 2.535007 2.189759 2.297927 15 C 3.078261 2.111161 3.437641 2.511415 3.188193 16 H 3.299277 2.439474 4.303831 3.499396 4.089525 17 C 3.680942 3.437641 2.111162 2.930989 3.677986 18 H 4.224103 4.303829 2.439478 4.018221 4.740091 19 O 2.108842 3.680130 5.014245 3.193202 4.092273 20 O 3.296701 5.014376 3.679910 3.714236 4.695420 21 C 3.236585 4.766950 4.766762 3.634586 4.502341 22 H 4.018133 4.849869 4.849692 3.386980 4.056448 23 H 3.796276 5.694686 5.694479 4.717167 5.559499 11 12 13 14 15 11 H 0.000000 12 C 2.199282 0.000000 13 H 2.329854 1.096061 0.000000 14 H 2.897097 1.099717 1.743281 0.000000 15 C 3.234610 2.930982 3.724622 3.677861 0.000000 16 H 4.136027 4.018214 4.788652 4.739945 1.088067 17 C 3.724519 2.511412 3.234675 3.188115 1.463404 18 H 4.788528 3.499395 4.136086 4.089457 2.200402 19 O 2.381474 3.714268 3.323561 4.695497 4.105850 20 O 3.323428 3.193237 2.381650 4.092394 4.498114 21 C 2.860734 3.634613 2.860847 4.502459 4.874849 22 H 2.552371 3.386993 2.552401 4.056577 5.143816 23 H 3.883800 4.717194 3.883908 5.559625 5.855928 16 17 18 19 20 16 H 0.000000 17 C 2.200402 0.000000 18 H 2.499571 1.088067 0.000000 19 O 4.743796 4.498091 5.316745 0.000000 20 O 5.316806 4.105753 4.743644 2.306486 0.000000 21 C 5.668173 4.874788 5.668065 1.428451 1.428451 22 H 6.042999 5.143763 6.042907 2.071881 2.071881 23 H 6.573661 5.855860 6.573538 2.075746 2.075746 21 22 23 21 C 0.000000 22 H 1.094474 0.000000 23 H 1.102642 1.807075 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): 1.7895273 0.8715334 0.8330062 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 627.6396447463 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 0.000059 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) = -500.522503764 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= 9.70D-02 1.25D-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= 2.33D-02 5.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-07 9.94D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.91D-10 4.00D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-13 7.95D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.80D-16 2.27D-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 -0.003810183 0.000043244 -0.001883610 2 6 -0.003810019 -0.000043399 -0.001883507 3 6 0.002906855 -0.000095199 0.001288934 4 6 0.002906698 0.000095218 0.001288807 5 1 -0.000396174 0.000004545 -0.000217505 6 1 -0.000396219 -0.000004560 -0.000217533 7 1 0.000347786 -0.000000967 0.000171741 8 1 0.000347828 0.000000978 0.000171753 9 6 0.001896028 0.000007916 0.000687221 10 1 0.000038013 0.000011861 0.000101805 11 1 0.000154010 -0.000031187 -0.000070072 12 6 0.001896140 -0.000008012 0.000687432 13 1 0.000154008 0.000031129 -0.000070031 14 1 0.000038051 -0.000011834 0.000101845 15 6 0.001294219 0.000046271 0.000344951 16 1 0.000111267 0.000001248 0.000027710 17 6 0.001294267 -0.000046203 0.000345072 18 1 0.000111283 -0.000001247 0.000027729 19 8 -0.001206263 -0.000199777 0.000316698 20 8 -0.001205989 0.000200067 0.000316755 21 6 -0.002196266 -0.000000061 -0.001112755 22 1 -0.000388338 0.000000000 -0.000111011 23 1 -0.000087002 -0.000000032 -0.000312430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003810183 RMS 0.001066208 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 = 0.000000071 at pt 68 Maximum DWI gradient std dev = 0.003999545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.06072 # 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 -1.113549 0.663955 -1.199906 2 6 0 -1.113554 -0.664140 -1.199778 3 6 0 1.578532 -1.426786 0.271168 4 6 0 1.578681 1.426790 0.270899 5 1 0 -0.620474 -1.392132 -1.820365 6 1 0 -0.620455 1.391824 -1.820626 7 1 0 1.564776 2.515328 0.240184 8 1 0 1.564496 -2.515328 0.240652 9 6 0 0.904088 0.780327 1.456930 10 1 0 1.397365 1.150007 2.367607 11 1 0 -0.121395 1.163747 1.511403 12 6 0 0.904096 -0.780026 1.457127 13 1 0 -0.121376 -1.163437 1.511853 14 1 0 1.397516 -1.149474 2.367823 15 6 0 2.198019 0.731750 -0.694839 16 1 0 2.688359 1.249636 -1.516566 17 6 0 2.197927 -0.731994 -0.694711 18 1 0 2.688176 -1.250085 -1.516364 19 8 0 -1.856278 1.152667 -0.127946 20 8 0 -1.856286 -1.152643 -0.127725 21 6 0 -2.507430 0.000065 0.408026 22 1 0 -2.419670 0.000170 1.498615 23 1 0 -3.566867 0.000040 0.101470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328095 0.000000 3 C 3.712486 3.161114 0.000000 4 C 3.161216 3.712548 2.853577 0.000000 5 H 2.203539 1.076210 3.035019 4.141979 0.000000 6 H 1.076210 2.203540 4.141945 3.035111 2.783955 7 H 3.560178 4.399542 3.942260 1.089060 4.928430 8 H 4.399428 3.560012 1.089060 3.942260 3.206783 9 C 3.338139 3.635308 2.594659 1.509854 4.217171 10 H 4.389543 4.724625 3.326822 2.122657 5.298420 11 H 2.930078 3.417024 3.337484 2.120919 4.228744 12 C 3.635353 3.338186 1.509855 2.594656 3.666189 13 H 3.417222 2.930300 2.120929 3.337580 3.377141 14 H 4.724686 4.389624 2.122647 3.326718 4.655329 15 C 3.350548 3.629048 2.444629 1.341383 3.704266 16 H 3.859767 4.268189 3.404548 2.111350 4.244951 17 C 3.629017 3.350463 1.341383 2.444630 3.105844 18 H 4.268115 3.859626 2.111351 3.404548 3.325622 19 O 1.392690 2.236348 4.314023 3.468886 3.296588 20 O 2.236349 1.392688 3.468753 4.314090 2.109411 21 C 2.229147 2.229146 4.330095 4.330203 3.234894 22 H 3.070599 3.070598 4.419101 4.419202 4.023834 23 H 2.855369 2.855367 5.342262 5.342377 3.783229 6 7 8 9 10 6 H 0.000000 7 H 3.206936 0.000000 8 H 4.928358 5.030656 0.000000 9 C 3.666133 2.219731 3.574467 0.000000 10 H 4.655252 2.533389 4.241055 1.099691 0.000000 11 H 3.376906 2.507177 4.241772 1.096172 1.743533 12 C 4.217209 3.574466 2.219732 1.560353 2.190278 13 H 4.228931 4.241882 2.507135 2.198366 2.896707 14 H 5.298444 4.240943 2.533435 2.190281 2.299481 15 C 3.105944 2.111023 3.438024 2.511319 3.192892 16 H 3.325796 2.439382 4.304166 3.499365 4.094313 17 C 3.704262 3.438024 2.111024 2.930988 3.682475 18 H 4.244914 4.304164 2.439386 4.018211 4.744667 19 O 2.109413 3.700808 5.029090 3.204698 4.100486 20 O 3.296589 5.029218 3.700589 3.723864 4.702672 21 C 3.234897 4.789320 4.789133 3.653418 4.517715 22 H 4.023834 4.877036 4.876861 3.414345 4.080077 23 H 3.783234 5.716614 5.716409 4.736618 5.576863 11 12 13 14 15 11 H 0.000000 12 C 2.198370 0.000000 13 H 2.327184 1.096171 0.000000 14 H 2.896815 1.099692 1.743534 0.000000 15 C 3.230140 2.930982 3.720324 3.682350 0.000000 16 H 4.131669 4.018205 4.784230 4.744522 1.088061 17 C 3.720218 2.511316 3.230206 3.192814 1.463743 18 H 4.784103 3.499363 4.131729 4.094244 2.200643 19 O 2.386924 3.723899 3.326134 4.702753 4.115321 20 O 3.325996 3.204732 2.387100 4.100609 4.506655 21 C 2.874850 3.653446 2.874966 4.517837 4.888039 22 H 2.576072 3.414359 2.576104 4.080210 5.164252 23 H 3.900436 4.736646 3.900547 5.576991 5.865442 16 17 18 19 20 16 H 0.000000 17 C 2.200642 0.000000 18 H 2.499722 1.088061 0.000000 19 O 4.753041 4.506634 5.324752 0.000000 20 O 5.324812 4.115223 4.752888 2.305310 0.000000 21 C 5.679939 4.887978 5.679831 1.428200 1.428199 22 H 6.061720 5.164198 6.061628 2.071560 2.071560 23 H 6.580834 5.865375 6.580711 2.075402 2.075402 21 22 23 21 C 0.000000 22 H 1.094115 0.000000 23 H 1.102897 1.807782 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): 1.7865732 0.8642578 0.8270097 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 626.5507796681 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. SCF Done: E(RB3LYP) = -500.523190627 A.U. after 10 cycles NFock= 10 Conv=0.34D-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= 9.74D-02 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= 2.30D-02 5.91D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.24D-07 9.97D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.71D-10 3.90D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.10D-13 7.86D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.87D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.003448382 0.000042474 -0.001641169 2 6 -0.003448208 -0.000042592 -0.001641061 3 6 0.002582153 -0.000070804 0.001112057 4 6 0.002582078 0.000070816 0.001111985 5 1 -0.000364180 0.000004511 -0.000192788 6 1 -0.000364225 -0.000004528 -0.000192813 7 1 0.000299003 -0.000001358 0.000143525 8 1 0.000299028 0.000001364 0.000143530 9 6 0.001808571 0.000006598 0.000650550 10 1 0.000056136 0.000010223 0.000088776 11 1 0.000147543 -0.000026671 -0.000046201 12 6 0.001808779 -0.000006674 0.000650781 13 1 0.000147552 0.000026610 -0.000046140 14 1 0.000056203 -0.000010191 0.000088809 15 6 0.001264356 0.000036801 0.000348159 16 1 0.000106010 0.000000797 0.000026747 17 6 0.001264352 -0.000036753 0.000348227 18 1 0.000106014 -0.000000796 0.000026756 19 8 -0.001191480 -0.000194917 0.000248011 20 8 -0.001191179 0.000195183 0.000248109 21 6 -0.002079858 -0.000000060 -0.001072541 22 1 -0.000364062 0.000000000 -0.000111666 23 1 -0.000076201 -0.000000033 -0.000291645 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448382 RMS 0.000972268 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 = 0.000000067 at pt 68 Maximum DWI gradient std dev = 0.004233231 at pt 71 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.32423 # 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 -1.129556 0.664043 -1.207505 2 6 0 -1.129561 -0.664229 -1.207376 3 6 0 1.590454 -1.427085 0.276254 4 6 0 1.590603 1.427090 0.275985 5 1 0 -0.640289 -1.392188 -1.831267 6 1 0 -0.640272 1.391879 -1.831530 7 1 0 1.580963 2.515735 0.247842 8 1 0 1.580683 -2.515734 0.248310 9 6 0 0.912748 0.780314 1.459984 10 1 0 1.401298 1.150721 2.372884 11 1 0 -0.113585 1.162478 1.509287 12 6 0 0.912757 -0.780012 1.460182 13 1 0 -0.113565 -1.162171 1.509742 14 1 0 1.401453 -1.150186 2.373101 15 6 0 2.204153 0.731900 -0.693173 16 1 0 2.694406 1.249690 -1.515006 17 6 0 2.204061 -0.732144 -0.693045 18 1 0 2.694223 -1.250139 -1.514803 19 8 0 -1.860673 1.152046 -0.127081 20 8 0 -1.860680 -1.152020 -0.126860 21 6 0 -2.517245 0.000065 0.402862 22 1 0 -2.440066 0.000170 1.493899 23 1 0 -3.573485 0.000038 0.084633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328271 0.000000 3 C 3.738023 3.190861 0.000000 4 C 3.190964 3.738083 2.854175 0.000000 5 H 2.203757 1.076360 3.069052 4.167219 0.000000 6 H 1.076361 2.203758 4.167188 3.069147 2.784067 7 H 3.590781 4.424564 3.942934 1.089052 4.952627 8 H 4.424452 3.590616 1.089052 3.942934 3.243411 9 C 3.361550 3.656848 2.594824 1.509855 4.238398 10 H 4.411492 4.745266 3.328171 2.123488 5.320653 11 H 2.943059 3.427729 3.336160 2.120215 4.238283 12 C 3.656896 3.361598 1.509855 2.594821 3.690576 13 H 3.427933 2.943285 2.120225 3.336258 3.390087 14 H 4.745331 4.411576 2.123479 3.328066 4.680170 15 C 3.373835 3.650648 2.444920 1.341267 3.727983 16 H 3.880751 4.287242 3.404768 2.111279 4.266114 17 C 3.650618 3.373749 1.341267 2.444921 3.133933 18 H 4.287168 3.880609 2.111279 3.404769 3.352506 19 O 1.392837 2.236161 4.327225 3.485602 3.296469 20 O 2.236161 1.392835 3.485468 4.327291 2.109985 21 C 2.227067 2.227065 4.350400 4.350507 3.233058 22 H 3.075019 3.075018 4.445763 4.445864 4.029216 23 H 2.843116 2.843115 5.360940 5.361054 3.769961 6 7 8 9 10 6 H 0.000000 7 H 3.243566 0.000000 8 H 4.952557 5.031469 0.000000 9 C 3.690521 2.219794 3.574664 0.000000 10 H 4.680092 2.532064 4.241331 1.099668 0.000000 11 H 3.389850 2.508792 4.241445 1.096284 1.743791 12 C 4.238441 3.574663 2.219795 1.560326 2.190759 13 H 4.238478 4.241557 2.508749 2.197508 2.896428 14 H 5.320682 4.241217 2.532110 2.190763 2.300906 15 C 3.134036 2.110910 3.438348 2.511206 3.196982 16 H 3.352683 2.439315 4.304426 3.499312 4.098489 17 C 3.727982 3.438348 2.110911 2.930964 3.686398 18 H 4.266079 4.304425 2.439318 4.018177 4.748673 19 O 2.109987 3.720897 5.043457 3.216959 4.109779 20 O 3.296470 5.043583 3.720679 3.734151 4.710821 21 C 3.233060 4.811230 4.811044 3.673029 4.534310 22 H 4.029217 4.904018 4.903844 3.442548 4.105175 23 H 3.769965 5.737918 5.737714 4.756754 5.595412 11 12 13 14 15 11 H 0.000000 12 C 2.197512 0.000000 13 H 2.324650 1.096284 0.000000 14 H 2.896537 1.099669 1.743792 0.000000 15 C 3.226165 2.930959 3.716471 3.686273 0.000000 16 H 4.127804 4.018172 4.780259 4.748527 1.088055 17 C 3.716362 2.511204 3.226234 3.196903 1.464044 18 H 4.780129 3.499311 4.127867 4.098420 2.200846 19 O 2.393769 3.734189 3.329742 4.710907 4.125506 20 O 3.329598 3.216993 2.393947 4.109905 4.515832 21 C 2.890149 3.673059 2.890269 4.534436 4.901885 22 H 2.600714 3.442564 2.600749 4.105312 5.185314 23 H 3.918140 4.756783 3.918255 5.595544 5.875518 16 17 18 19 20 16 H 0.000000 17 C 2.200846 0.000000 18 H 2.499829 1.088055 0.000000 19 O 4.762837 4.515811 5.333230 0.000000 20 O 5.333288 4.125407 4.762683 2.304066 0.000000 21 C 5.692195 4.901823 5.692086 1.427930 1.427930 22 H 6.080922 5.185260 6.080829 2.071253 2.071253 23 H 6.588394 5.875450 6.588270 2.075011 2.075011 21 22 23 21 C 0.000000 22 H 1.093763 0.000000 23 H 1.103138 1.808499 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): 1.7838657 0.8569328 0.8209140 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 625.4601173276 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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523815355 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= 9.79D-02 1.29D-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= 2.29D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.17D-07 9.98D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.56D-10 3.80D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.96D-13 7.91D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.79D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.003105111 0.000040151 -0.001419486 2 6 -0.003104927 -0.000040238 -0.001419368 3 6 0.002295641 -0.000053024 0.000956477 4 6 0.002295640 0.000053028 0.000956456 5 1 -0.000331660 0.000004467 -0.000168688 6 1 -0.000331705 -0.000004482 -0.000168711 7 1 0.000257107 -0.000001295 0.000119426 8 1 0.000257116 0.000001297 0.000119424 9 6 0.001712280 0.000005571 0.000608116 10 1 0.000068991 0.000008756 0.000077326 11 1 0.000140062 -0.000022573 -0.000027542 12 6 0.001712573 -0.000005633 0.000608366 13 1 0.000140081 0.000022511 -0.000027465 14 1 0.000069083 -0.000008721 0.000077354 15 6 0.001229709 0.000029036 0.000344603 16 1 0.000101183 0.000000488 0.000025699 17 6 0.001229651 -0.000029005 0.000344622 18 1 0.000101174 -0.000000488 0.000025700 19 8 -0.001188325 -0.000185334 0.000178077 20 8 -0.001187997 0.000185580 0.000178211 21 6 -0.001956698 -0.000000057 -0.001012839 22 1 -0.000336268 0.000000000 -0.000109465 23 1 -0.000067599 -0.000000033 -0.000266294 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105111 RMS 0.000885407 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 = 0.000000059 at pt 69 Maximum DWI gradient std dev = 0.004482261 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.58774 # 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 -1.145399 0.664138 -1.214721 2 6 0 -1.145403 -0.664324 -1.214592 3 6 0 1.602143 -1.427336 0.281069 4 6 0 1.602292 1.427340 0.280800 5 1 0 -0.660026 -1.392268 -1.841774 6 1 0 -0.660012 1.391958 -1.842038 7 1 0 1.596317 2.516058 0.254855 8 1 0 1.596037 -2.516058 0.255323 9 6 0 0.921744 0.780304 1.463115 10 1 0 1.406229 1.151373 2.377886 11 1 0 -0.105355 1.161282 1.507990 12 6 0 0.921756 -0.780003 1.463314 13 1 0 -0.105333 -1.160979 1.508451 14 1 0 1.406391 -1.150835 2.378104 15 6 0 2.210710 0.732034 -0.691365 16 1 0 2.700779 1.249727 -1.513360 17 6 0 2.210617 -0.732277 -0.691237 18 1 0 2.700595 -1.250176 -1.513158 19 8 0 -1.865517 1.151404 -0.126421 20 8 0 -1.865523 -1.151378 -0.126200 21 6 0 -2.527377 0.000065 0.397547 22 1 0 -2.460658 0.000170 1.488934 23 1 0 -3.580312 0.000036 0.067799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328462 0.000000 3 C 3.763062 3.219968 0.000000 4 C 3.220072 3.763121 2.854675 0.000000 5 H 2.203993 1.076498 3.102435 4.192087 0.000000 6 H 1.076499 2.203994 4.192058 3.102533 2.784226 7 H 3.620258 4.448722 3.943485 1.089044 4.976138 8 H 4.448612 3.620091 1.089044 3.943485 3.278802 9 C 3.384875 3.678337 2.594966 1.509857 4.259619 10 H 4.433400 4.765866 3.329379 2.124234 5.342757 11 H 2.956687 3.439039 3.334941 2.119633 4.248434 12 C 3.678389 3.384924 1.509858 2.594963 3.714904 13 H 3.439252 2.956920 2.119643 3.335042 3.403702 14 H 4.765937 4.433487 2.124224 3.329272 4.704863 15 C 3.397348 3.672475 2.445170 1.341166 3.751963 16 H 3.901946 4.306503 3.404943 2.111215 4.287540 17 C 3.672445 3.397262 1.341165 2.445171 3.162264 18 H 4.306429 3.901802 2.111215 3.404944 3.379638 19 O 1.392981 2.235967 4.340578 3.502524 3.296348 20 O 2.235968 1.392980 3.502389 4.340642 2.110555 21 C 2.224919 2.224918 4.370810 4.370917 3.231122 22 H 3.079044 3.079042 4.472479 4.472580 4.034200 23 H 2.831023 2.831022 5.379658 5.379773 3.756734 6 7 8 9 10 6 H 0.000000 7 H 3.278961 0.000000 8 H 4.976070 5.032116 0.000000 9 C 3.714850 2.219860 3.574833 0.000000 10 H 4.704785 2.530960 4.241621 1.099648 0.000000 11 H 3.403461 2.510269 4.241078 1.096399 1.744048 12 C 4.259667 3.574833 2.219861 1.560308 2.191203 13 H 4.248639 4.241193 2.510225 2.196707 2.896154 14 H 5.342792 4.241505 2.531007 2.191207 2.302209 15 C 3.162372 2.110818 3.438625 2.511084 3.200521 16 H 3.379819 2.439266 4.304629 3.499246 4.102113 17 C 3.751964 3.438624 2.110819 2.930926 3.689810 18 H 4.287507 4.304628 2.439268 4.018128 4.752162 19 O 2.110557 3.740581 5.057506 3.230041 4.120180 20 O 3.296349 5.057630 3.740362 3.745153 4.719901 21 C 3.231124 4.832746 4.832561 3.693325 4.551979 22 H 4.034201 4.930689 4.930515 3.471300 4.131383 23 H 3.756738 5.758719 5.758515 4.777472 5.614951 11 12 13 14 15 11 H 0.000000 12 C 2.196712 0.000000 13 H 2.322261 1.096399 0.000000 14 H 2.896267 1.099649 1.744049 0.000000 15 C 3.222665 2.930921 3.713050 3.689684 0.000000 16 H 4.124411 4.018124 4.776726 4.752014 1.088049 17 C 3.712936 2.511082 3.222737 3.200442 1.464311 18 H 4.776591 3.499245 4.124476 4.102042 2.201019 19 O 2.401993 3.745195 3.334393 4.719993 4.136503 20 O 3.334241 3.230076 2.402175 4.120310 4.525740 21 C 2.906493 3.693357 2.906618 4.552110 4.916399 22 H 2.626023 3.471319 2.626063 4.131526 5.206823 23 H 3.936746 4.777504 3.936867 5.615089 5.886263 16 17 18 19 20 16 H 0.000000 17 C 2.201019 0.000000 18 H 2.499903 1.088049 0.000000 19 O 4.773293 4.525720 5.342285 0.000000 20 O 5.342343 4.136403 4.773138 2.302782 0.000000 21 C 5.704984 4.916337 5.704874 1.427650 1.427649 22 H 6.100459 5.206769 6.100365 2.070967 2.070967 23 H 6.596507 5.886194 6.596382 2.074583 2.074583 21 22 23 21 C 0.000000 22 H 1.093424 0.000000 23 H 1.103361 1.809212 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): 1.7814016 0.8495555 0.8147120 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 624.3664400175 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 -0.000211 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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524382254 A.U. after 10 cycles NFock= 10 Conv=0.28D-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= 9.83D-02 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= 2.27D-02 5.77D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.12D-07 9.97D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.46D-10 3.69D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.87D-13 7.86D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.72D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.002778987 0.000036508 -0.001217053 2 6 -0.002778794 -0.000036569 -0.001216925 3 6 0.002043611 -0.000040149 0.000820408 4 6 0.002043674 0.000040144 0.000820436 5 1 -0.000298848 0.000004315 -0.000145513 6 1 -0.000298893 -0.000004329 -0.000145535 7 1 0.000221473 -0.000001025 0.000099064 8 1 0.000221468 0.000001025 0.000099055 9 6 0.001608022 0.000004780 0.000560255 10 1 0.000077025 0.000007447 0.000067165 11 1 0.000131787 -0.000018875 -0.000013621 12 6 0.001608388 -0.000004834 0.000560523 13 1 0.000131815 0.000018811 -0.000013530 14 1 0.000077138 -0.000007408 0.000067188 15 6 0.001190748 0.000022752 0.000335426 16 1 0.000096794 0.000000283 0.000024629 17 6 0.001190638 -0.000022735 0.000335398 18 1 0.000096775 -0.000000285 0.000024622 19 8 -0.001194597 -0.000171006 0.000107258 20 8 -0.001194240 0.000171235 0.000107426 21 6 -0.001827873 -0.000000053 -0.000935480 22 1 -0.000305352 0.000000000 -0.000104134 23 1 -0.000061774 -0.000000032 -0.000237063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778987 RMS 0.000804919 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 = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.004669038 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.85125 # 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 -1.161022 0.664235 -1.221527 2 6 0 -1.161025 -0.664422 -1.221397 3 6 0 1.613655 -1.427548 0.285625 4 6 0 1.613804 1.427552 0.285356 5 1 0 -0.679526 -1.392367 -1.851774 6 1 0 -0.679515 1.392057 -1.852041 7 1 0 1.610957 2.516319 0.261279 8 1 0 1.610677 -2.516318 0.261746 9 6 0 0.931040 0.780300 1.466281 10 1 0 1.412036 1.151968 2.382628 11 1 0 -0.096756 1.160163 1.507381 12 6 0 0.931053 -0.779999 1.466483 13 1 0 -0.096730 -1.159865 1.507850 14 1 0 1.412206 -1.151427 2.382846 15 6 0 2.217708 0.732152 -0.689428 16 1 0 2.707531 1.249751 -1.511622 17 6 0 2.217614 -0.732395 -0.689301 18 1 0 2.707345 -1.250200 -1.511420 19 8 0 -1.870908 1.150762 -0.126019 20 8 0 -1.870911 -1.150735 -0.125797 21 6 0 -2.537797 0.000064 0.392187 22 1 0 -2.481144 0.000170 1.483823 23 1 0 -3.587413 0.000034 0.051371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328658 0.000000 3 C 3.787598 3.248434 0.000000 4 C 3.248540 3.787656 2.855100 0.000000 5 H 2.204238 1.076625 3.135026 4.216472 0.000000 6 H 1.076625 2.204239 4.216446 3.135129 2.784424 7 H 3.648670 4.472060 3.943943 1.089036 4.998913 8 H 4.471950 3.648502 1.089036 3.943943 3.312894 9 C 3.408006 3.699672 2.595093 1.509864 4.280642 10 H 4.455159 4.786325 3.330461 2.124901 5.364554 11 H 2.970782 3.450799 3.333833 2.119164 4.258986 12 C 3.699728 3.408056 1.509864 2.595090 3.738956 13 H 3.451022 2.971022 2.119175 3.333938 3.417716 14 H 4.786401 4.455251 2.124891 3.330352 4.729208 15 C 3.421047 3.694489 2.445386 1.341076 3.776056 16 H 3.923351 4.325969 3.405083 2.111156 4.309135 17 C 3.694459 3.420958 1.341076 2.445387 3.190663 18 H 4.325895 3.923205 2.111157 3.405083 3.406897 19 O 1.393119 2.235773 4.354229 3.519810 3.296230 20 O 2.235773 1.393118 3.519672 4.354291 2.111110 21 C 2.222769 2.222768 4.391353 4.391460 3.229148 22 H 3.082632 3.082631 4.499049 4.499150 4.038713 23 H 2.819362 2.819361 5.398515 5.398631 3.743868 6 7 8 9 10 6 H 0.000000 7 H 3.313057 0.000000 8 H 4.998847 5.032637 0.000000 9 C 3.738903 2.219928 3.574983 0.000000 10 H 4.729127 2.530048 4.241924 1.099630 0.000000 11 H 3.417470 2.511615 4.240690 1.096517 1.744298 12 C 4.280696 3.574982 2.219929 1.560299 2.191612 13 H 4.259203 4.240809 2.511569 2.195968 2.895890 14 H 5.364595 4.241805 2.530096 2.191616 2.303394 15 C 3.190774 2.110744 3.438863 2.510959 3.203573 16 H 3.407083 2.439231 4.304788 3.499173 4.105246 17 C 3.776059 3.438863 2.110745 2.930880 3.692767 18 H 4.309102 4.304787 2.439233 4.018071 4.755191 19 O 2.111111 3.760070 5.071417 3.244006 4.131711 20 O 3.296230 5.071540 3.759849 3.756932 4.729945 21 C 3.229151 4.853950 4.853765 3.714199 4.570549 22 H 4.038714 4.956906 4.956732 3.500273 4.158286 23 H 3.743872 5.779169 5.778964 4.798666 5.635264 11 12 13 14 15 11 H 0.000000 12 C 2.195972 0.000000 13 H 2.320028 1.096516 0.000000 14 H 2.896006 1.099631 1.744299 0.000000 15 C 3.219613 2.930876 3.710038 3.692638 0.000000 16 H 4.121460 4.018067 4.773608 4.755040 1.088043 17 C 3.709919 2.510958 3.219688 3.203492 1.464548 18 H 4.773468 3.499172 4.121527 4.105174 2.201167 19 O 2.411577 3.756979 3.340094 4.730044 4.148426 20 O 3.339933 3.244042 2.411763 4.131846 4.536491 21 C 2.923725 3.714234 2.923858 4.570687 4.931599 22 H 2.651688 3.500294 2.651733 4.158437 5.228578 23 H 3.956078 4.798701 3.956205 5.635408 5.897814 16 17 18 19 20 16 H 0.000000 17 C 2.201166 0.000000 18 H 2.499950 1.088043 0.000000 19 O 4.784537 4.536472 5.352042 0.000000 20 O 5.352100 4.148323 4.784378 2.301497 0.000000 21 C 5.718362 4.931536 5.718251 1.427370 1.427369 22 H 6.120171 5.228523 6.120076 2.070711 2.070711 23 H 6.605380 5.897744 6.605254 2.074134 2.074134 21 22 23 21 C 0.000000 22 H 1.093105 0.000000 23 H 1.103562 1.809903 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): 1.7791785 0.8421220 0.8083954 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 623.2682841481 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= 0.000059 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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524895181 A.U. after 10 cycles NFock= 10 Conv=0.25D-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= 9.87D-02 1.32D-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= 2.25D-02 5.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.07D-07 9.94D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.39D-10 3.58D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.81D-13 7.73D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-16 2.33D-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 -0.002469734 0.000031961 -0.001032832 2 6 -0.002469535 -0.000031998 -0.001032696 3 6 0.001822118 -0.000030782 0.000701914 4 6 0.001822237 0.000030769 0.000701986 5 1 -0.000265835 0.000004002 -0.000123452 6 1 -0.000265878 -0.000004014 -0.000123473 7 1 0.000191344 -0.000000716 0.000081996 8 1 0.000191326 0.000000714 0.000081981 9 6 0.001496712 0.000004133 0.000507509 10 1 0.000080781 0.000006268 0.000058045 11 1 0.000122896 -0.000015567 -0.000003900 12 6 0.001497142 -0.000004185 0.000507795 13 1 0.000122932 0.000015500 -0.000003796 14 1 0.000080911 -0.000006227 0.000058064 15 6 0.001148128 0.000017676 0.000321895 16 1 0.000092846 0.000000154 0.000023605 17 6 0.001147968 -0.000017670 0.000321824 18 1 0.000092816 -0.000000155 0.000023590 19 8 -0.001206712 -0.000152296 0.000037067 20 8 -0.001206331 0.000152512 0.000037266 21 6 -0.001695019 -0.000000048 -0.000843603 22 1 -0.000272109 0.000000001 -0.000095712 23 1 -0.000059003 -0.000000030 -0.000205072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002469734 RMS 0.000730336 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 = 0.000000045 at pt 68 Maximum DWI gradient std dev = 0.004710059 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 7.11476 # 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 -1.176367 0.664332 -1.227891 2 6 0 -1.176368 -0.664518 -1.227760 3 6 0 1.625047 -1.427731 0.289938 4 6 0 1.625198 1.427735 0.289669 5 1 0 -0.698603 -1.392481 -1.861148 6 1 0 -0.698595 1.392171 -1.861417 7 1 0 1.625011 2.516532 0.267171 8 1 0 1.624729 -2.516532 0.267637 9 6 0 0.940586 0.780300 1.469437 10 1 0 1.418574 1.152507 2.387118 11 1 0 -0.087844 1.159127 1.507312 12 6 0 0.940602 -0.779999 1.469640 13 1 0 -0.087815 -1.158833 1.507789 14 1 0 1.418754 -1.151962 2.387338 15 6 0 2.225171 0.732258 -0.687374 16 1 0 2.714726 1.249765 -1.509776 17 6 0 2.225076 -0.732501 -0.687247 18 1 0 2.714538 -1.250214 -1.509576 19 8 0 -1.876945 1.150140 -0.125929 20 8 0 -1.876946 -1.150112 -0.125705 21 6 0 -2.548473 0.000064 0.386898 22 1 0 -2.501204 0.000171 1.478688 23 1 0 -3.594872 0.000032 0.035779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328850 0.000000 3 C 3.811620 3.276252 0.000000 4 C 3.276360 3.811678 2.855466 0.000000 5 H 2.204485 1.076740 3.166664 4.240246 0.000000 6 H 1.076741 2.204486 4.240222 3.166773 2.784652 7 H 3.676081 4.494622 3.944329 1.089029 5.020887 8 H 4.494511 3.675910 1.089029 3.944329 3.345607 9 C 3.430818 3.720735 2.595208 1.509873 4.301246 10 H 4.476642 4.806522 3.331430 2.125497 5.385831 11 H 2.985137 3.462830 3.332841 2.118801 4.269691 12 C 3.720796 3.430870 1.509874 2.595206 3.762483 13 H 3.463066 2.985386 2.118812 3.332951 3.431821 14 H 4.806605 4.476739 2.125486 3.331316 4.752966 15 C 3.444885 3.716647 2.445575 1.340996 3.800094 16 H 3.944971 4.345645 3.405196 2.111102 4.330790 17 C 3.716618 3.444793 1.340996 2.445576 3.218931 18 H 4.345569 3.944820 2.111102 3.405196 3.434148 19 O 1.393248 2.235582 4.368330 3.537624 3.296119 20 O 2.235583 1.393247 3.537483 4.368391 2.111634 21 C 2.220691 2.220690 4.412059 4.412167 3.227214 22 H 3.085754 3.085752 4.525260 4.525361 4.042692 23 H 2.808438 2.808437 5.417624 5.417741 3.731729 6 7 8 9 10 6 H 0.000000 7 H 3.345776 0.000000 8 H 5.020822 5.033064 0.000000 9 C 3.762431 2.219996 3.575118 0.000000 10 H 4.752883 2.529300 4.242233 1.099614 0.000000 11 H 3.431568 2.512841 4.240303 1.096637 1.744534 12 C 4.301306 3.575117 2.219997 1.560299 2.191986 13 H 4.269921 4.240426 2.512792 2.195294 2.895638 14 H 5.385879 4.242110 2.529349 2.191990 2.304469 15 C 3.219048 2.110683 3.439071 2.510837 3.206199 16 H 3.434340 2.439205 4.304914 3.499097 4.107951 17 C 3.800099 3.439071 2.110684 2.930830 3.695325 18 H 4.330758 4.304913 2.439207 4.018010 4.757816 19 O 2.111636 3.779583 5.085380 3.258903 4.144376 20 O 3.296120 5.085502 3.779358 3.769543 4.740969 21 C 3.227216 4.874926 4.874740 3.735530 4.589822 22 H 4.042693 4.982519 4.982344 3.529108 4.185425 23 H 3.731732 5.799439 5.799231 4.820225 5.656115 11 12 13 14 15 11 H 0.000000 12 C 2.195298 0.000000 13 H 2.317961 1.096637 0.000000 14 H 2.895758 1.099615 1.744535 0.000000 15 C 3.216971 2.930827 3.707407 3.695192 0.000000 16 H 4.118912 4.018007 4.770879 4.757661 1.088037 17 C 3.707283 2.510835 3.217050 3.206115 1.464759 18 H 4.770732 3.499096 4.118983 4.107876 2.201293 19 O 2.422486 3.769595 3.346846 4.741077 4.161394 20 O 3.346672 3.258940 2.422679 4.144518 4.548203 21 C 2.941674 3.735569 2.941816 4.589968 4.947508 22 H 2.677369 3.529133 2.677421 4.185585 5.250371 23 H 3.975947 4.820263 3.976083 5.656267 5.910330 16 17 18 19 20 16 H 0.000000 17 C 2.201293 0.000000 18 H 2.499980 1.088037 0.000000 19 O 4.796707 4.548185 5.362638 0.000000 20 O 5.362697 4.161288 4.796545 2.300252 0.000000 21 C 5.732398 4.947444 5.732284 1.427100 1.427100 22 H 6.139897 5.250315 6.139800 2.070489 2.070489 23 H 6.615255 5.910259 6.615125 2.073686 2.073686 21 22 23 21 C 0.000000 22 H 1.092813 0.000000 23 H 1.103737 1.810552 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): 1.7771971 0.8346293 0.8019572 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 622.1644068574 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) = -500.525357796 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= 9.90D-02 1.34D-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 5.64D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.03D-07 9.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.35D-10 3.48D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.77D-13 7.56D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.63D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.002178445 0.000026912 -0.000866289 2 6 -0.002178243 -0.000026929 -0.000866147 3 6 0.001627492 -0.000023867 0.000599037 4 6 0.001627662 0.000023847 0.000599151 5 1 -0.000232956 0.000003531 -0.000102762 6 1 -0.000232998 -0.000003541 -0.000102782 7 1 0.000165970 -0.000000453 0.000067795 8 1 0.000165941 0.000000449 0.000067773 9 6 0.001379667 0.000003584 0.000450867 10 1 0.000080850 0.000005198 0.000049800 11 1 0.000113573 -0.000012658 0.000002183 12 6 0.001380160 -0.000003641 0.000451174 13 1 0.000113617 0.000012588 0.000002303 14 1 0.000080998 -0.000005155 0.000049816 15 6 0.001102660 0.000013581 0.000305315 16 1 0.000089324 0.000000075 0.000022678 17 6 0.001102453 -0.000013582 0.000305207 18 1 0.000089284 -0.000000077 0.000022657 19 8 -0.001219969 -0.000130113 -0.000029806 20 8 -0.001219567 0.000130317 -0.000029581 21 6 -0.001560567 -0.000000042 -0.000741870 22 1 -0.000237781 0.000000002 -0.000084648 23 1 -0.000059127 -0.000000028 -0.000171869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178445 RMS 0.000661484 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.004535860 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 7.37826 # 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 -1.191367 0.664422 -1.233783 2 6 0 -1.191367 -0.664609 -1.233651 3 6 0 1.636374 -1.427891 0.294020 4 6 0 1.636526 1.427895 0.293753 5 1 0 -0.717057 -1.392603 -1.869772 6 1 0 -0.717052 1.392291 -1.870043 7 1 0 1.638601 2.516709 0.272590 8 1 0 1.638316 -2.516709 0.273053 9 6 0 0.950320 0.780303 1.472524 10 1 0 1.425675 1.152993 2.391361 11 1 0 -0.078690 1.158178 1.507614 12 6 0 0.950341 -0.780003 1.472730 13 1 0 -0.078655 -1.157890 1.508103 14 1 0 1.425869 -1.152443 2.391580 15 6 0 2.233123 0.732352 -0.685213 16 1 0 2.722437 1.249774 -1.507803 17 6 0 2.233027 -0.732595 -0.685087 18 1 0 2.722245 -1.250223 -1.507605 19 8 0 -1.883718 1.149561 -0.126196 20 8 0 -1.883717 -1.149532 -0.125971 21 6 0 -2.559374 0.000064 0.381797 22 1 0 -2.520529 0.000171 1.473660 23 1 0 -3.602784 0.000029 0.021437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329031 0.000000 3 C 3.835111 3.303407 0.000000 4 C 3.303519 3.835168 2.855785 0.000000 5 H 2.204723 1.076845 3.197168 4.263262 0.000000 6 H 1.076845 2.204724 4.263240 3.197282 2.784894 7 H 3.702545 4.516444 3.944658 1.089022 5.041979 8 H 4.516332 3.702369 1.089022 3.944658 3.376847 9 C 3.453165 3.741388 2.595315 1.509886 4.321182 10 H 4.497697 4.826313 3.332295 2.126027 5.406349 11 H 2.999517 3.474930 3.331967 2.118531 4.280272 12 C 3.741456 3.453220 1.509887 2.595313 3.785210 13 H 3.475181 2.999778 2.118543 3.332083 3.445677 14 H 4.826404 4.497800 2.126016 3.332177 4.775870 15 C 3.468815 3.738906 2.445742 1.340925 3.823895 16 H 3.966811 4.365534 3.405288 2.111050 4.352389 17 C 3.738877 3.468720 1.340925 2.445742 3.246858 18 H 4.365456 3.966655 2.111050 3.405288 3.461247 19 O 1.393362 2.235402 4.383023 3.556114 3.296021 20 O 2.235403 1.393361 3.555970 4.383082 2.112114 21 C 2.218764 2.218763 4.432952 4.433062 3.225402 22 H 3.088389 3.088388 4.550908 4.551010 4.046094 23 H 2.798558 2.798557 5.437099 5.437217 3.720688 6 7 8 9 10 6 H 0.000000 7 H 3.377024 0.000000 8 H 5.041915 5.033418 0.000000 9 C 3.785158 2.220063 3.575242 0.000000 10 H 4.775783 2.528686 4.242541 1.099600 0.000000 11 H 3.445415 2.513957 4.239934 1.096760 1.744749 12 C 4.321249 3.575241 2.220063 1.560306 2.192327 13 H 4.280519 4.240063 2.513907 2.194686 2.895398 14 H 5.406405 4.242411 2.528737 2.192332 2.305436 15 C 3.246980 2.110633 3.439253 2.510719 3.208460 16 H 3.461447 2.439185 4.305016 3.499022 4.110284 17 C 3.823902 3.439253 2.110634 2.930782 3.697538 18 H 4.352357 4.305015 2.439187 4.017950 4.760091 19 O 2.112115 3.799323 5.099574 3.274757 4.158147 20 O 3.296022 5.099696 3.799094 3.783017 4.752963 21 C 3.225404 4.895756 4.895567 3.757182 4.609578 22 H 4.046094 5.007384 5.007208 3.557443 4.212327 23 H 3.720691 5.819697 5.819486 4.842029 5.677259 11 12 13 14 15 11 H 0.000000 12 C 2.194691 0.000000 13 H 2.316067 1.096760 0.000000 14 H 2.895524 1.099602 1.744750 0.000000 15 C 3.214700 2.930779 3.705127 3.697400 0.000000 16 H 4.116727 4.017947 4.768506 4.759929 1.088030 17 C 3.704996 2.510718 3.214783 3.208373 1.464947 18 H 4.768352 3.499021 4.116802 4.110206 2.201402 19 O 2.434653 3.783077 3.354626 4.753082 4.175517 20 O 3.354437 3.274795 2.434855 4.158297 4.560988 21 C 2.960150 3.757225 2.960302 4.609736 4.964150 22 H 2.702723 3.557473 2.702784 4.212500 5.272005 23 H 3.996157 4.842071 3.996303 5.677422 5.923974 16 17 18 19 20 16 H 0.000000 17 C 2.201402 0.000000 18 H 2.499997 1.088030 0.000000 19 O 4.809942 4.560971 5.374212 0.000000 20 O 5.374271 4.175408 4.809775 2.299093 0.000000 21 C 5.747164 4.964085 5.747048 1.426854 1.426853 22 H 6.159491 5.271947 6.159392 2.070306 2.070306 23 H 6.626376 5.923901 6.626243 2.073260 2.073261 21 22 23 21 C 0.000000 22 H 1.092554 0.000000 23 H 1.103886 1.811140 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): 1.7754624 0.8270798 0.7953950 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 621.0543733301 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) = -500.525773842 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= 9.94D-02 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= 2.22D-02 5.58D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.99D-07 9.81D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.33D-10 3.38D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.76D-13 7.36D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.59D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.001907395 0.000021672 -0.000717264 2 6 -0.001907205 -0.000021697 -0.000717091 3 6 0.001456363 -0.000018648 0.000509877 4 6 0.001456584 0.000018625 0.000510036 5 1 -0.000201047 0.000002971 -0.000083809 6 1 -0.000201084 -0.000002965 -0.000083835 7 1 0.000144663 -0.000000250 0.000056048 8 1 0.000144624 0.000000253 0.000056020 9 6 0.001258873 0.000003118 0.000391763 10 1 0.000077897 0.000004238 0.000042335 11 1 0.000104043 -0.000010172 0.000005225 12 6 0.001259434 -0.000003192 0.000392090 13 1 0.000104101 0.000010100 0.000005365 14 1 0.000078064 -0.000004188 0.000042348 15 6 0.001055370 0.000010280 0.000286987 16 1 0.000086212 0.000000038 0.000021865 17 6 0.001055108 -0.000010297 0.000286855 18 1 0.000086163 -0.000000037 0.000021837 19 8 -0.001228980 -0.000105929 -0.000089717 20 8 -0.001228541 0.000106145 -0.000089496 21 6 -0.001427780 -0.000000051 -0.000636272 22 1 -0.000203998 0.000000007 -0.000071857 23 1 -0.000061469 -0.000000022 -0.000139310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907395 RMS 0.000598391 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004118063 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 7.64175 # 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 -1.205957 0.664504 -1.239171 2 6 0 -1.205955 -0.664691 -1.239038 3 6 0 1.647679 -1.428031 0.297879 4 6 0 1.647833 1.428034 0.297613 5 1 0 -0.734697 -1.392723 -1.877540 6 1 0 -0.734696 1.392411 -1.877813 7 1 0 1.651836 2.516858 0.277583 8 1 0 1.651547 -2.516858 0.278044 9 6 0 0.960165 0.780310 1.475480 10 1 0 1.433153 1.153427 2.395349 11 1 0 -0.069378 1.157317 1.508107 12 6 0 0.960190 -0.780011 1.475688 13 1 0 -0.069336 -1.157037 1.508611 14 1 0 1.433363 -1.152873 2.395568 15 6 0 2.241588 0.732435 -0.682951 16 1 0 2.730741 1.249779 -1.505677 17 6 0 2.241489 -0.732679 -0.682827 18 1 0 2.730544 -1.250228 -1.505482 19 8 0 -1.891290 1.149047 -0.126849 20 8 0 -1.891286 -1.149017 -0.126623 21 6 0 -2.570474 0.000064 0.376987 22 1 0 -2.538871 0.000172 1.468861 23 1 0 -3.611236 0.000027 0.008683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329195 0.000000 3 C 3.858039 3.329870 0.000000 4 C 3.329986 3.858096 2.856065 0.000000 5 H 2.204945 1.076939 3.226362 4.285372 0.000000 6 H 1.076940 2.204946 4.285352 3.226483 2.785134 7 H 3.728101 4.537551 3.944943 1.089015 5.062106 8 H 4.537437 3.727919 1.089015 3.944942 3.406520 9 C 3.474885 3.761477 2.595416 1.509902 4.340203 10 H 4.518150 4.845536 3.333065 2.126497 5.425867 11 H 3.013672 3.486880 3.331210 2.118348 4.290450 12 C 3.761553 3.474943 1.509902 2.595414 3.806862 13 H 3.487152 3.013949 2.118360 3.331332 3.458941 14 H 4.845637 4.518262 2.126486 3.332940 4.797652 15 C 3.492787 3.761217 2.445889 1.340862 3.847286 16 H 3.988880 4.385644 3.405364 2.111001 4.373827 17 C 3.761187 3.492688 1.340862 2.445889 3.274245 18 H 4.385563 3.988718 2.111001 3.405364 3.488069 19 O 1.393457 2.235239 4.398412 3.575387 3.295940 20 O 2.235240 1.393456 3.575238 4.398470 2.112534 21 C 2.217060 2.217058 4.454046 4.454157 3.223789 22 H 3.090540 3.090538 4.575824 4.575927 4.048901 23 H 2.789989 2.789988 5.457029 5.457151 3.711073 6 7 8 9 10 6 H 0.000000 7 H 3.406707 0.000000 8 H 5.062041 5.033716 0.000000 9 C 3.806809 2.220127 3.575357 0.000000 10 H 4.797561 2.528180 4.242837 1.099588 0.000000 11 H 3.458667 2.514979 4.239599 1.096885 1.744939 12 C 4.340280 3.575356 2.220127 1.560320 2.192636 13 H 4.290717 4.239736 2.514925 2.194147 2.895172 14 H 5.425932 4.242701 2.528234 2.192641 2.306300 15 C 3.274375 2.110592 3.439414 2.510610 3.210410 16 H 3.488278 2.439169 4.305099 3.498948 4.112302 17 C 3.847295 3.439414 2.110592 2.930736 3.699455 18 H 4.373792 4.305098 2.439170 4.017892 4.762065 19 O 2.112536 3.819452 5.114146 3.291537 4.172939 20 O 3.295940 5.114268 3.819216 3.797342 4.765867 21 C 3.223792 4.916506 4.916314 3.779005 4.629585 22 H 4.048902 5.031389 5.031211 3.584956 4.238555 23 H 3.711076 5.840092 5.839876 4.863953 5.698453 11 12 13 14 15 11 H 0.000000 12 C 2.194151 0.000000 13 H 2.314354 1.096885 0.000000 14 H 2.895305 1.099590 1.744940 0.000000 15 C 3.212760 2.930734 3.703164 3.699310 0.000000 16 H 4.114865 4.017890 4.766459 4.761895 1.088022 17 C 3.703024 2.510609 3.212848 3.210319 1.465114 18 H 4.766294 3.498948 4.114945 4.112220 2.201497 19 O 2.447961 3.797411 3.363372 4.765999 4.190882 20 O 3.363163 3.291578 2.448175 4.173099 4.574933 21 C 2.978951 3.779054 2.979118 4.629757 4.981544 22 H 2.727439 3.584991 2.727511 4.238743 5.293326 23 H 4.016510 4.864000 4.016670 5.698630 5.938883 16 17 18 19 20 16 H 0.000000 17 C 2.201497 0.000000 18 H 2.500007 1.088023 0.000000 19 O 4.824364 4.574917 5.386882 0.000000 20 O 5.386943 4.190768 4.824190 2.298064 0.000000 21 C 5.762733 4.981476 5.762613 1.426641 1.426641 22 H 6.178852 5.293267 6.178750 2.070162 2.070162 23 H 6.638964 5.938808 6.638826 2.072880 2.072881 21 22 23 21 C 0.000000 22 H 1.092332 0.000000 23 H 1.104008 1.811653 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): 1.7739840 0.8194841 0.7887142 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 619.9391201300 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= 0.000167 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) = -500.526147310 A.U. after 9 cycles NFock= 9 Conv=0.72D-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= 9.96D-02 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= 2.21D-02 5.54D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.96D-07 9.85D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.34D-10 3.37D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.76D-13 7.16D-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= 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 -0.001659623 0.000016775 -0.000585638 2 6 -0.001659410 -0.000016751 -0.000585493 3 6 0.001305500 -0.000014805 0.000432605 4 6 0.001305783 0.000014770 0.000432804 5 1 -0.000171128 0.000002350 -0.000066968 6 1 -0.000171172 -0.000002358 -0.000066989 7 1 0.000126771 -0.000000143 0.000046389 8 1 0.000126721 0.000000134 0.000046355 9 6 0.001136997 0.000002857 0.000331999 10 1 0.000072652 0.000003372 0.000035591 11 1 0.000094466 -0.000008124 0.000005841 12 6 0.001137639 -0.000002922 0.000332375 13 1 0.000094529 0.000008038 0.000006007 14 1 0.000072846 -0.000003320 0.000035605 15 6 0.001007519 0.000007684 0.000267934 16 1 0.000083454 0.000000009 0.000021207 17 6 0.001007217 -0.000007691 0.000267748 18 1 0.000083394 -0.000000010 0.000021172 19 8 -0.001228414 -0.000081779 -0.000138691 20 8 -0.001227978 0.000081961 -0.000138415 21 6 -0.001300481 -0.000000024 -0.000533579 22 1 -0.000172496 0.000000004 -0.000058609 23 1 -0.000064787 -0.000000025 -0.000109249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659623 RMS 0.000541114 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 = 0.000000046 at pt 67 Maximum DWI gradient std dev = 0.003496806 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 7.90523 # 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 -1.220079 0.664575 -1.244029 2 6 0 -1.220075 -0.664762 -1.243895 3 6 0 1.658985 -1.428154 0.301517 4 6 0 1.659142 1.428158 0.301253 5 1 0 -0.751376 -1.392835 -1.884373 6 1 0 -0.751379 1.392523 -1.884649 7 1 0 1.664801 2.516984 0.282191 8 1 0 1.664506 -2.516985 0.282647 9 6 0 0.970027 0.780319 1.478234 10 1 0 1.440809 1.153814 2.399068 11 1 0 -0.060004 1.156545 1.508608 12 6 0 0.970059 -0.780020 1.478446 13 1 0 -0.059953 -1.156274 1.509131 14 1 0 1.441042 -1.153252 2.399287 15 6 0 2.250583 0.732510 -0.680598 16 1 0 2.739713 1.249782 -1.503373 17 6 0 2.250482 -0.732754 -0.680475 18 1 0 2.739508 -1.250231 -1.503182 19 8 0 -1.899678 1.148614 -0.127886 20 8 0 -1.899671 -1.148582 -0.127657 21 6 0 -2.581748 0.000063 0.372541 22 1 0 -2.556089 0.000173 1.464388 23 1 0 -3.620283 0.000024 -0.002283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329337 0.000000 3 C 3.880365 3.355600 0.000000 4 C 3.355721 3.880423 2.856312 0.000000 5 H 2.205144 1.077024 3.254105 4.306455 0.000000 6 H 1.077024 2.205145 4.306437 3.254236 2.785358 7 H 3.752772 4.557955 3.945190 1.089008 5.081200 8 H 4.557839 3.752581 1.089008 3.945190 3.434556 9 C 3.495808 3.780845 2.595511 1.509920 4.358090 10 H 4.537823 4.864021 3.333749 2.126914 5.444168 11 H 3.027344 3.498456 3.330565 2.118241 4.299959 12 C 3.780930 3.495870 1.509921 2.595510 3.827196 13 H 3.498753 3.027642 2.118254 3.330697 3.471296 14 H 4.864135 4.537944 2.126902 3.333615 4.818074 15 C 3.516755 3.783536 2.446019 1.340805 3.870133 16 H 4.011194 4.405987 3.405428 2.110953 4.395029 17 C 3.783505 3.516650 1.340805 2.446019 3.300943 18 H 4.405902 4.011022 2.110953 3.405428 3.514529 19 O 1.393529 2.235099 4.414544 3.595483 3.295877 20 O 2.235100 1.393527 3.595328 4.414601 2.112887 21 C 2.215629 2.215628 4.475339 4.475453 3.222434 22 H 3.092228 3.092227 4.599917 4.600022 4.051130 23 H 2.782901 2.782901 5.477468 5.477593 3.703099 6 7 8 9 10 6 H 0.000000 7 H 3.434754 0.000000 8 H 5.081134 5.033969 0.000000 9 C 3.827142 2.220189 3.575463 0.000000 10 H 4.817977 2.527761 4.243117 1.099578 0.000000 11 H 3.471005 2.515919 4.239308 1.097011 1.745099 12 C 4.358177 3.575463 2.220189 1.560339 2.192913 13 H 4.300253 4.239455 2.515861 2.193673 2.894958 14 H 5.444244 4.242970 2.527819 2.192918 2.307066 15 C 3.301081 2.110557 3.439556 2.510511 3.212098 16 H 3.514750 2.439154 4.305167 3.498880 4.114050 17 C 3.870143 3.439556 2.110557 2.930695 3.701121 18 H 4.394993 4.305166 2.439156 4.017840 4.763781 19 O 2.112888 3.840066 5.129186 3.309149 4.188601 20 O 3.295878 5.129309 3.839822 3.812441 4.779558 21 C 3.222436 4.937229 4.937032 3.800850 4.649615 22 H 4.051132 5.054488 5.054307 3.611415 4.263768 23 H 3.703102 5.860728 5.860504 4.885871 5.719473 11 12 13 14 15 11 H 0.000000 12 C 2.193678 0.000000 13 H 2.312819 1.097010 0.000000 14 H 2.895101 1.099580 1.745100 0.000000 15 C 3.211112 2.930693 3.701485 3.700966 0.000000 16 H 4.113288 4.017837 4.764704 4.763599 1.088015 17 C 3.701335 2.510510 3.211207 3.212001 1.465264 18 H 4.764527 3.498879 4.113373 4.113962 2.201580 19 O 2.462229 3.812521 3.372969 4.779707 4.207529 20 O 3.372736 3.309192 2.462458 4.188775 4.590083 21 C 2.997880 3.800906 2.998066 4.649804 4.999700 22 H 2.751289 3.611456 2.751376 4.263975 5.314262 23 H 4.036820 4.885925 4.036997 5.719667 5.955142 16 17 18 19 20 16 H 0.000000 17 C 2.201580 0.000000 18 H 2.500012 1.088015 0.000000 19 O 4.840056 4.590067 5.400735 0.000000 20 O 5.400798 4.207409 4.839874 2.297196 0.000000 21 C 5.779168 4.999630 5.779042 1.426469 1.426468 22 H 6.197955 5.314202 6.197849 2.070055 2.070055 23 H 6.653173 5.955064 6.653028 2.072563 2.072563 21 22 23 21 C 0.000000 22 H 1.092149 0.000000 23 H 1.104105 1.812079 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): 1.7727770 0.8118626 0.7819300 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 618.8212303658 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 -0.000080 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) = -500.526482387 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= 9.98D-02 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= 2.20D-02 5.51D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.03D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.94D-07 9.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.38D-10 3.37D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.78D-13 7.18D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.56D-16 2.18D-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 -0.001437751 0.000012261 -0.000471134 2 6 -0.001437532 -0.000012230 -0.000470975 3 6 0.001171989 -0.000011842 0.000365370 4 6 0.001172343 0.000011801 0.000365619 5 1 -0.000144125 0.000001770 -0.000052358 6 1 -0.000144169 -0.000001773 -0.000052382 7 1 0.000111658 -0.000000052 0.000038423 8 1 0.000111596 0.000000044 0.000038380 9 6 0.001016839 0.000002680 0.000273270 10 1 0.000065896 0.000002626 0.000029531 11 1 0.000085078 -0.000006486 0.000004658 12 6 0.001017589 -0.000002754 0.000273699 13 1 0.000085153 0.000006389 0.000004857 14 1 0.000066124 -0.000002564 0.000029546 15 6 0.000960208 0.000005548 0.000249185 16 1 0.000080989 -0.000000008 0.000020711 17 6 0.000959842 -0.000005561 0.000248961 18 1 0.000080918 0.000000008 0.000020668 19 8 -0.001214176 -0.000059610 -0.000173457 20 8 -0.001213713 0.000059791 -0.000173161 21 6 -0.001182167 -0.000000021 -0.000439874 22 1 -0.000144820 0.000000006 -0.000046259 23 1 -0.000067771 -0.000000023 -0.000083278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437751 RMS 0.000489509 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 = 0.000000048 at pt 67 Maximum DWI gradient std dev = 0.002769806 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 8.16871 # 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 -1.233693 0.664635 -1.248335 2 6 0 -1.233687 -0.664821 -1.248199 3 6 0 1.670298 -1.428264 0.304924 4 6 0 1.670459 1.428267 0.304663 5 1 0 -0.767006 -1.392934 -1.890231 6 1 0 -0.767014 1.392622 -1.890511 7 1 0 1.677551 2.517092 0.286435 8 1 0 1.677248 -2.517094 0.286886 9 6 0 0.979806 0.780330 1.480716 10 1 0 1.448447 1.154155 2.402497 11 1 0 -0.050673 1.155857 1.508936 12 6 0 0.979846 -0.780032 1.480933 13 1 0 -0.050610 -1.155597 1.509486 14 1 0 1.448709 -1.153584 2.402716 15 6 0 2.260122 0.732577 -0.678157 16 1 0 2.749420 1.249783 -1.500862 17 6 0 2.260016 -0.732820 -0.678037 18 1 0 2.749206 -1.250232 -1.500677 19 8 0 -1.908849 1.148268 -0.129264 20 8 0 -1.908839 -1.148235 -0.129033 21 6 0 -2.593184 0.000063 0.368488 22 1 0 -2.572195 0.000174 1.460290 23 1 0 -3.629938 0.000021 -0.011456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329456 0.000000 3 C 3.902051 3.380557 0.000000 4 C 3.380686 3.902110 2.856531 0.000000 5 H 2.205316 1.077100 3.280306 4.326427 0.000000 6 H 1.077100 2.205317 4.326410 3.280448 2.785556 7 H 3.776567 4.577661 3.945406 1.089001 5.099220 8 H 4.577540 3.776366 1.089001 3.945406 3.460918 9 C 3.515776 3.799341 2.595602 1.509942 4.374667 10 H 4.556543 4.881609 3.334354 2.127283 5.461082 11 H 3.040293 3.509443 3.330025 2.118202 4.308574 12 C 3.799438 3.515845 1.509942 2.595601 3.846023 13 H 3.509773 3.040618 2.118216 3.330169 3.482474 14 H 4.881739 4.556678 2.127270 3.334209 4.836949 15 C 3.540687 3.805834 2.446134 1.340755 3.892355 16 H 4.033777 4.426589 3.405482 2.110909 4.415973 17 C 3.805802 3.540575 1.340754 2.446135 3.326865 18 H 4.426497 4.033595 2.110908 3.405482 3.540602 19 O 1.393577 2.234984 4.431402 3.616370 3.295834 20 O 2.234984 1.393575 3.616207 4.431459 2.113168 21 C 2.214495 2.214494 4.496825 4.496942 3.221363 22 H 3.093501 3.093499 4.623208 4.623314 4.052832 23 H 2.777332 2.777331 5.498418 5.498548 3.696823 6 7 8 9 10 6 H 0.000000 7 H 3.461131 0.000000 8 H 5.099152 5.034186 0.000000 9 C 3.845966 2.220248 3.575563 0.000000 10 H 4.836844 2.527411 4.243375 1.099569 0.000000 11 H 3.482161 2.516790 4.239066 1.097135 1.745227 12 C 4.374767 3.575563 2.220248 1.560362 2.193160 13 H 4.308902 4.239227 2.516726 2.193262 2.894754 14 H 5.461172 4.243215 2.527473 2.193166 2.307739 15 C 3.327013 2.110527 3.439681 2.510423 3.213561 16 H 3.540839 2.439141 4.305224 3.498818 4.115567 17 C 3.892366 3.439681 2.110528 2.930661 3.702568 18 H 4.415932 4.305224 2.439142 4.017793 4.765273 19 O 2.113170 3.861185 5.144720 3.327423 4.204912 20 O 3.295834 5.144845 3.860929 3.828175 4.793852 21 C 3.221365 4.957958 4.957754 3.822581 4.669465 22 H 4.052834 5.076727 5.076541 3.636725 4.287772 23 H 3.696826 5.881652 5.881419 4.907667 5.740139 11 12 13 14 15 11 H 0.000000 12 C 2.193268 0.000000 13 H 2.311455 1.097134 0.000000 14 H 2.894911 1.099571 1.745228 0.000000 15 C 3.209723 2.930659 3.700063 3.702400 0.000000 16 H 4.111962 4.017791 4.763215 4.765075 1.088007 17 C 3.699898 2.510422 3.209827 3.213456 1.465397 18 H 4.763021 3.498818 4.112056 4.115472 2.201653 19 O 2.477211 3.828268 3.383245 4.794021 4.225447 20 O 3.382981 3.327471 2.477461 4.205105 4.606433 21 C 3.016760 3.822647 3.016971 4.669677 5.018628 22 H 2.774174 3.636776 2.774278 4.288006 5.334853 23 H 4.056930 4.907731 4.057131 5.740356 5.972766 16 17 18 19 20 16 H 0.000000 17 C 2.201653 0.000000 18 H 2.500016 1.088007 0.000000 19 O 4.857062 4.606417 5.415815 0.000000 20 O 5.415882 4.225320 4.856871 2.296503 0.000000 21 C 5.796524 5.018554 5.796391 1.426340 1.426340 22 H 6.216875 5.334790 6.216764 2.069983 2.069984 23 H 6.669067 5.972684 6.668913 2.072317 2.072318 21 22 23 21 C 0.000000 22 H 1.092004 0.000000 23 H 1.104181 1.812417 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): 1.7718626 0.8042430 0.7750658 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 617.7048008379 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 -0.000047 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) = -500.526783252 A.U. after 9 cycles NFock= 9 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=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 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= 2.20D-02 5.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.91D-07 9.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.43D-10 3.37D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.82D-13 7.20D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.54D-16 2.16D-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 -0.001243041 0.000008518 -0.000372755 2 6 -0.001242809 -0.000008478 -0.000372580 3 6 0.001053143 -0.000009589 0.000306863 4 6 0.001053584 0.000009543 0.000307173 5 1 -0.000120566 0.000001261 -0.000039988 6 1 -0.000120611 -0.000001261 -0.000040015 7 1 0.000098781 -0.000000013 0.000031775 8 1 0.000098704 0.000000005 0.000031723 9 6 0.000901137 0.000002610 0.000216955 10 1 0.000058295 0.000001987 0.000024066 11 1 0.000076011 -0.000005213 0.000002235 12 6 0.000902022 -0.000002687 0.000217459 13 1 0.000076099 0.000005100 0.000002472 14 1 0.000058569 -0.000001915 0.000024084 15 6 0.000914258 0.000004031 0.000231354 16 1 0.000078783 -0.000000021 0.000020295 17 6 0.000913815 -0.000004048 0.000231081 18 1 0.000078697 0.000000020 0.000020242 19 8 -0.001184364 -0.000040967 -0.000192512 20 8 -0.001183865 0.000041149 -0.000192187 21 6 -0.001075450 -0.000000019 -0.000359564 22 1 -0.000121894 0.000000008 -0.000035861 23 1 -0.000069299 -0.000000022 -0.000062314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243041 RMS 0.000443184 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 = 0.000000047 at pt 67 Maximum DWI gradient std dev = 0.002094228 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 8.43219 # 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 -1.246784 0.664684 -1.252077 2 6 0 -1.246775 -0.664869 -1.251939 3 6 0 1.681610 -1.428361 0.308090 4 6 0 1.681777 1.428364 0.307833 5 1 0 -0.781565 -1.393017 -1.895111 6 1 0 -0.781579 1.392706 -1.895395 7 1 0 1.690117 2.517186 0.290329 8 1 0 1.689802 -2.517188 0.290772 9 6 0 0.989404 0.780342 1.482858 10 1 0 1.455883 1.154456 2.405609 11 1 0 -0.041488 1.155245 1.508927 12 6 0 0.989454 -0.780046 1.483082 13 1 0 -0.041408 -1.155001 1.509511 14 1 0 1.456184 -1.153872 2.405826 15 6 0 2.270215 0.732636 -0.675634 16 1 0 2.759926 1.249784 -1.498118 17 6 0 2.270104 -0.732880 -0.675517 18 1 0 2.759699 -1.250234 -1.497942 19 8 0 -1.918726 1.148008 -0.130909 20 8 0 -1.918711 -1.147973 -0.130675 21 6 0 -2.604787 0.000063 0.364812 22 1 0 -2.587349 0.000175 1.456566 23 1 0 -3.640170 0.000018 -0.019019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329553 0.000000 3 C 3.923066 3.404710 0.000000 4 C 3.404849 3.923127 2.856725 0.000000 5 H 2.205460 1.077168 3.304932 4.345251 0.000000 6 H 1.077168 2.205461 4.345235 3.305088 2.785724 7 H 3.799496 4.596673 3.945596 1.088995 5.116156 8 H 4.596545 3.799280 1.088995 3.945596 3.485612 9 C 3.534655 3.816838 2.595689 1.509966 4.389818 10 H 4.574162 4.898160 3.334889 2.127609 5.476494 11 H 3.052300 3.519647 3.329580 2.118222 4.316113 12 C 3.816949 3.534732 1.509966 2.595688 3.863215 13 H 3.520021 3.052662 2.118237 3.329740 3.492268 14 H 4.898310 4.574315 2.127594 3.334728 4.854150 15 C 3.564574 3.828103 2.446238 1.340710 3.913935 16 H 4.056674 4.447489 3.405528 2.110866 4.436683 17 C 3.828068 3.564453 1.340710 2.446238 3.351995 18 H 4.447388 4.056477 2.110866 3.405528 3.566326 19 O 1.393601 2.234893 4.448911 3.637954 3.295808 20 O 2.234894 1.393600 3.637780 4.448967 2.113382 21 C 2.213645 2.213643 4.518497 4.518619 3.220569 22 H 3.094419 3.094418 4.645829 4.645939 4.054082 23 H 2.773177 2.773177 5.519838 5.519975 3.692140 6 7 8 9 10 6 H 0.000000 7 H 3.485846 0.000000 8 H 5.116084 5.034374 0.000000 9 C 3.863155 2.220304 3.575658 0.000000 10 H 4.854033 2.527115 4.243609 1.099561 0.000000 11 H 3.491924 2.517602 4.238872 1.097256 1.745326 12 C 4.389934 3.575657 2.220304 1.560388 2.193378 13 H 4.316486 4.239050 2.517531 2.192906 2.894558 14 H 5.476600 4.243433 2.527185 2.193385 2.308328 15 C 3.352157 2.110501 3.439793 2.510347 3.214829 16 H 3.566583 2.439128 4.305273 3.498764 4.116881 17 C 3.913948 3.439792 2.110502 2.930634 3.703826 18 H 4.436637 4.305272 2.439129 4.017755 4.766569 19 O 2.113384 3.882761 5.160711 3.346138 4.221605 20 O 3.295809 5.160840 3.882490 3.844349 4.808514 21 C 3.220572 4.978720 4.978506 3.844095 4.688978 22 H 4.054083 5.098252 5.098059 3.660944 4.310543 23 H 3.692142 5.902863 5.902618 4.929249 5.760322 11 12 13 14 15 11 H 0.000000 12 C 2.192912 0.000000 13 H 2.310247 1.097255 0.000000 14 H 2.894732 1.099563 1.745327 0.000000 15 C 3.208563 2.930633 3.698869 3.703641 0.000000 16 H 4.110862 4.017753 4.761964 4.766350 1.087998 17 C 3.698685 2.510346 3.208679 3.214712 1.465516 18 H 4.761747 3.498763 4.110966 4.116775 2.201717 19 O 2.492616 3.844460 3.393987 4.808710 4.244583 20 O 3.393682 3.346193 2.492895 4.221823 4.623935 21 C 3.035448 3.844174 3.035691 4.689221 5.038337 22 H 2.796129 3.661007 2.796257 4.310810 5.355250 23 H 4.076724 4.929324 4.076955 5.760570 5.991705 16 17 18 19 20 16 H 0.000000 17 C 2.201717 0.000000 18 H 2.500018 1.087998 0.000000 19 O 4.875387 4.623919 5.432126 0.000000 20 O 5.432199 4.244446 4.875182 2.295980 0.000000 21 C 5.814848 5.038259 5.814706 1.426253 1.426252 22 H 6.235787 5.355184 6.235668 2.069940 2.069941 23 H 6.686620 5.991617 6.686454 2.072142 2.072142 21 22 23 21 C 0.000000 22 H 1.091893 0.000000 23 H 1.104240 1.812673 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): 1.7712670 0.7966565 0.7681490 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 616.5948394587 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= 0.000284 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) = -500.527053827 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= 1.00D-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= 2.20D-02 5.48D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.89D-07 9.86D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.51D-10 3.47D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.87D-13 7.23D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.53D-16 2.16D-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 -0.001074756 0.000005566 -0.000288901 2 6 -0.001074485 -0.000005481 -0.000288744 3 6 0.000946963 -0.000007891 0.000255729 4 6 0.000947513 0.000007834 0.000256109 5 1 -0.000100570 0.000000835 -0.000029682 6 1 -0.000100623 -0.000000850 -0.000029704 7 1 0.000087665 -0.000000002 0.000026189 8 1 0.000087569 -0.000000019 0.000026125 9 6 0.000791800 0.000002626 0.000164179 10 1 0.000050389 0.000001445 0.000019142 11 1 0.000067394 -0.000004253 -0.000000973 12 6 0.000792852 -0.000002691 0.000164788 13 1 0.000067489 0.000004115 -0.000000690 14 1 0.000050720 -0.000001362 0.000019167 15 6 0.000870149 0.000002904 0.000214669 16 1 0.000076700 -0.000000050 0.000020012 17 6 0.000869621 -0.000002910 0.000214317 18 1 0.000076596 0.000000046 0.000019946 19 8 -0.001139701 -0.000026681 -0.000196555 20 8 -0.001139178 0.000026837 -0.000196157 21 6 -0.000981264 0.000000005 -0.000294571 22 1 -0.000103938 0.000000006 -0.000027862 23 1 -0.000068906 -0.000000028 -0.000046532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139701 RMS 0.000401570 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 = 0.000000045 at pt 67 Maximum DWI gradient std dev = 0.001618827 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 8.69567 # 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 -1.259357 0.664722 -1.255247 2 6 0 -1.259345 -0.664907 -1.255107 3 6 0 1.692906 -1.428448 0.310999 4 6 0 1.693081 1.428450 0.310747 5 1 0 -0.795081 -1.393086 -1.899031 6 1 0 -0.795102 1.392775 -1.899320 7 1 0 1.702512 2.517267 0.293875 8 1 0 1.702181 -2.517270 0.294307 9 6 0 0.998726 0.780356 1.484597 10 1 0 1.462949 1.154720 2.408376 11 1 0 -0.032546 1.154699 1.508426 12 6 0 0.998792 -0.780061 1.484830 13 1 0 -0.032444 -1.154475 1.509057 14 1 0 1.463302 -1.154120 2.408591 15 6 0 2.280871 0.732689 -0.673030 16 1 0 2.771284 1.249785 -1.495119 17 6 0 2.280752 -0.732933 -0.672918 18 1 0 2.771039 -1.250234 -1.494953 19 8 0 -1.929204 1.147821 -0.132723 20 8 0 -1.929184 -1.147785 -0.132486 21 6 0 -2.616577 0.000063 0.361459 22 1 0 -2.601830 0.000177 1.453169 23 1 0 -3.650918 0.000015 -0.025299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329629 0.000000 3 C 3.943393 3.428042 0.000000 4 C 3.428193 3.943458 2.856898 0.000000 5 H 2.205580 1.077229 3.327997 4.362927 0.000000 6 H 1.077229 2.205581 4.362912 3.328171 2.785861 7 H 3.821567 4.614995 3.945765 1.088989 5.132024 8 H 4.614856 3.821330 1.088989 3.945765 3.508680 9 C 3.552332 3.833230 2.595772 1.509993 4.403468 10 H 4.590554 4.913556 3.335360 2.127895 5.490334 11 H 3.063174 3.528898 3.329215 2.118292 4.322434 12 C 3.833361 3.552421 1.509993 2.595771 3.878697 13 H 3.529330 3.063586 2.118310 3.329397 3.500516 14 H 4.913733 4.590732 2.127878 3.335178 4.869600 15 C 3.588428 3.850353 2.446330 1.340671 3.934905 16 H 4.079939 4.468738 3.405568 2.110828 4.457226 17 C 3.850315 3.588295 1.340671 2.446330 3.376375 18 H 4.468625 4.079722 2.110827 3.405568 3.591782 19 O 1.393606 2.234824 4.466961 3.660104 3.295798 20 O 2.234825 1.393605 3.659916 4.467017 2.113538 21 C 2.213043 2.213041 4.540357 4.540486 3.220019 22 H 3.095056 3.095054 4.668007 4.668121 4.054968 23 H 2.770229 2.770229 5.541666 5.541812 3.688821 6 7 8 9 10 6 H 0.000000 7 H 3.508940 0.000000 8 H 5.131946 5.034537 0.000000 9 C 3.878630 2.220360 3.575748 0.000000 10 H 4.869467 2.526864 4.243823 1.099554 0.000000 11 H 3.500130 2.518363 4.238717 1.097371 1.745398 12 C 4.403605 3.575748 2.220360 1.560417 2.193572 13 H 4.322865 4.238919 2.518284 2.192597 2.894366 14 H 5.490461 4.243623 2.526943 2.193580 2.308840 15 C 3.376553 2.110479 3.439892 2.510283 3.215925 16 H 3.592065 2.439115 4.305314 3.498718 4.118015 17 C 3.934918 3.439891 2.110480 2.930615 3.704917 18 H 4.457171 4.305313 2.439116 4.017724 4.767691 19 O 2.113540 3.904706 5.177084 3.365045 4.238388 20 O 3.295799 5.177220 3.904414 3.860744 4.823285 21 C 3.220022 4.999542 4.999315 3.865323 4.708040 22 H 4.054969 5.119285 5.119083 3.684247 4.332185 23 H 3.688823 5.924327 5.924064 4.950546 5.779944 11 12 13 14 15 11 H 0.000000 12 C 2.192604 0.000000 13 H 2.309174 1.097370 0.000000 14 H 2.894564 1.099557 1.745399 0.000000 15 C 3.207607 2.930614 3.697880 3.704707 0.000000 16 H 4.109961 4.017723 4.760927 4.767444 1.087990 17 C 3.697671 2.510283 3.207739 3.215793 1.465622 18 H 4.760681 3.498718 4.110080 4.117896 2.201773 19 O 2.508133 3.860876 3.404953 4.823516 4.264856 20 O 3.404594 3.365111 2.508451 4.238640 4.642514 21 C 3.053840 3.865417 3.054126 4.708323 5.058845 22 H 2.817304 3.684325 2.817462 4.332498 5.375693 23 H 4.096123 4.950637 4.096394 5.780233 6.011862 16 17 18 19 20 16 H 0.000000 17 C 2.201773 0.000000 18 H 2.500020 1.087990 0.000000 19 O 4.895007 4.642497 5.449644 0.000000 20 O 5.449725 4.264708 4.894784 2.295606 0.000000 21 C 5.834186 5.058761 5.834031 1.426201 1.426200 22 H 6.254940 5.375622 6.254812 2.069920 2.069920 23 H 6.705741 6.011766 6.705560 2.072028 2.072028 21 22 23 21 C 0.000000 22 H 1.091810 0.000000 23 H 1.104283 1.812857 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): 1.7710206 0.7891333 0.7612075 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 615.4966131243 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) = -500.527297617 A.U. after 8 cycles NFock= 8 Conv=0.73D-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= 1.00D-01 1.38D-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= 2.19D-02 5.47D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.87D-07 9.85D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.61D-10 3.60D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.93D-13 7.31D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-16 2.17D-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 -0.000930402 0.000003434 -0.000217757 2 6 -0.000930102 -0.000003340 -0.000217576 3 6 0.000851937 -0.000006339 0.000210896 4 6 0.000852620 0.000006277 0.000211372 5 1 -0.000083926 0.000000552 -0.000021129 6 1 -0.000083983 -0.000000565 -0.000021156 7 1 0.000077995 0.000000033 0.000021447 8 1 0.000077876 -0.000000056 0.000021367 9 6 0.000690180 0.000002600 0.000115406 10 1 0.000042508 0.000001003 0.000014701 11 1 0.000059281 -0.000003511 -0.000004547 12 6 0.000691443 -0.000002665 0.000116133 13 1 0.000059388 0.000003346 -0.000004205 14 1 0.000042909 -0.000000904 0.000014735 15 6 0.000827771 0.000002121 0.000199404 16 1 0.000074664 -0.000000097 0.000019836 17 6 0.000827121 -0.000002128 0.000198975 18 1 0.000074538 0.000000092 0.000019753 19 8 -0.001082918 -0.000016402 -0.000188095 20 8 -0.001082336 0.000016566 -0.000187647 21 6 -0.000899269 0.000000005 -0.000244333 22 1 -0.000090506 0.000000008 -0.000022087 23 1 -0.000066788 -0.000000029 -0.000035493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082918 RMS 0.000364089 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 = 0.000000041 at pt 35 Maximum DWI gradient std dev = 0.001382678 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 8.95916 # 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 -1.271427 0.664753 -1.257839 2 6 0 -1.271410 -0.664937 -1.257695 3 6 0 1.704171 -1.428526 0.313636 4 6 0 1.704357 1.428527 0.313391 5 1 0 -0.807611 -1.393140 -1.902018 6 1 0 -0.807640 1.392830 -1.902314 7 1 0 1.714744 2.517339 0.297071 8 1 0 1.714390 -2.517342 0.297488 9 6 0 1.007693 0.780370 1.485875 10 1 0 1.469497 1.154953 2.410770 11 1 0 -0.023931 1.154207 1.507297 12 6 0 1.007777 -0.780077 1.486118 13 1 0 -0.023801 -1.154009 1.507989 14 1 0 1.469919 -1.154331 2.410982 15 6 0 2.292097 0.732737 -0.670349 16 1 0 2.783538 1.249786 -1.491842 17 6 0 2.291968 -0.732981 -0.670244 18 1 0 2.783270 -1.250235 -1.491690 19 8 0 -1.940169 1.147695 -0.134602 20 8 0 -1.940143 -1.147657 -0.134360 21 6 0 -2.628584 0.000063 0.358354 22 1 0 -2.615969 0.000179 1.450029 23 1 0 -3.662101 0.000011 -0.030688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329691 0.000000 3 C 3.963021 3.450541 0.000000 4 C 3.450710 3.963091 2.857053 0.000000 5 H 2.205678 1.077284 3.349541 4.379478 0.000000 6 H 1.077284 2.205680 4.379462 3.349739 2.785970 7 H 3.842790 4.632634 3.945914 1.088984 5.146854 8 H 4.632481 3.842526 1.088984 3.945914 3.530177 9 C 3.568713 3.848428 2.595852 1.510022 4.415574 10 H 4.605611 4.927698 3.335777 2.128144 5.502558 11 H 3.072749 3.537043 3.328915 2.118405 4.327420 12 C 3.848585 3.568819 1.510022 2.595851 3.892422 13 H 3.537551 3.073228 2.118426 3.329127 3.507092 14 H 4.927909 4.605821 2.128125 3.335566 4.883251 15 C 3.612266 3.872602 2.446414 1.340637 3.955319 16 H 4.103628 4.490389 3.405604 2.110793 4.477684 17 C 3.872559 3.612117 1.340637 2.446414 3.400069 18 H 4.490260 4.103384 2.110793 3.405604 3.617073 19 O 1.393596 2.234774 4.485427 3.682680 3.295799 20 O 2.234774 1.393594 3.682474 4.485485 2.113648 21 C 2.212638 2.212636 4.562416 4.562555 3.219664 22 H 3.095481 3.095479 4.690011 4.690132 4.055579 23 H 2.768232 2.768232 5.563826 5.563984 3.686579 6 7 8 9 10 6 H 0.000000 7 H 3.530472 0.000000 8 H 5.146768 5.034681 0.000000 9 C 3.892347 2.220414 3.575834 0.000000 10 H 4.883096 2.526651 4.244018 1.099549 0.000000 11 H 3.506649 2.519081 4.238594 1.097480 1.745449 12 C 4.415738 3.575833 2.220414 1.560446 2.193742 13 H 4.327928 4.238827 2.518988 2.192325 2.894177 14 H 5.502711 4.243786 2.526741 2.193751 2.309284 15 C 3.400269 2.110460 3.439981 2.510232 3.216867 16 H 3.617390 2.439102 4.305349 3.498681 4.118989 17 C 3.955331 3.439980 2.110461 2.930604 3.705860 18 H 4.477616 4.305349 2.439103 4.017701 4.768661 19 O 2.113650 3.926915 5.193747 3.383898 4.254973 20 O 3.295800 5.193893 3.926595 3.877135 4.837907 21 C 3.219667 5.020452 5.020205 3.886218 4.726569 22 H 4.055580 5.140086 5.139872 3.706873 4.352880 23 H 3.686580 5.945993 5.945707 4.971509 5.798958 11 12 13 14 15 11 H 0.000000 12 C 2.192333 0.000000 13 H 2.308216 1.097478 0.000000 14 H 2.894406 1.099552 1.745450 0.000000 15 C 3.206831 2.930603 3.697073 3.705618 0.000000 16 H 4.109240 4.017700 4.760081 4.768375 1.087982 17 C 3.696830 2.510231 3.206984 3.216714 1.465718 18 H 4.759795 3.498681 4.109378 4.118852 2.201824 19 O 2.523458 3.877297 3.415906 4.838184 4.286175 20 O 3.415476 3.383977 2.523829 4.255271 4.662083 21 C 3.071862 3.886334 3.072204 4.726906 5.080171 22 H 2.837908 3.706972 2.838106 4.353253 5.396458 23 H 4.115076 4.971620 4.115400 5.799301 6.033119 16 17 18 19 20 16 H 0.000000 17 C 2.201824 0.000000 18 H 2.500021 1.087982 0.000000 19 O 4.915886 4.662064 5.468330 0.000000 20 O 5.468423 4.286011 4.915638 2.295351 0.000000 21 C 5.854579 5.080078 5.854406 1.426176 1.426176 22 H 6.274616 5.396381 6.274475 2.069916 2.069917 23 H 6.726305 6.033013 6.726102 2.071962 2.071963 21 22 23 21 C 0.000000 22 H 1.091748 0.000000 23 H 1.104315 1.812985 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): 1.7711557 0.7817005 0.7542668 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 614.4151997977 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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527517684 A.U. after 8 cycles NFock= 8 Conv=0.96D-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= 1.00D-01 1.38D-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= 2.20D-02 5.48D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-07 9.83D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.73D-10 3.73D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.02D-13 7.40D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000806658 0.000002025 -0.000157360 2 6 -0.000806334 -0.000001947 -0.000157119 3 6 0.000766740 -0.000005183 0.000171818 4 6 0.000767586 0.000005120 0.000172424 5 1 -0.000070124 0.000000363 -0.000014064 6 1 -0.000070181 -0.000000360 -0.000014102 7 1 0.000069513 0.000000023 0.000017408 8 1 0.000069365 -0.000000039 0.000017308 9 6 0.000596655 0.000002660 0.000071118 10 1 0.000034901 0.000000617 0.000010646 11 1 0.000051861 -0.000002979 -0.000008231 12 6 0.000598182 -0.000002733 0.000071987 13 1 0.000051982 0.000002783 -0.000007816 14 1 0.000035392 -0.000000498 0.000010698 15 6 0.000787139 0.000001704 0.000185175 16 1 0.000072582 -0.000000178 0.000019768 17 6 0.000786328 -0.000001721 0.000184660 18 1 0.000072430 0.000000172 0.000019661 19 8 -0.001017997 -0.000009635 -0.000170605 20 8 -0.001017315 0.000009835 -0.000170120 21 6 -0.000827833 -0.000000013 -0.000206786 22 1 -0.000080789 0.000000013 -0.000018141 23 1 -0.000063428 -0.000000027 -0.000028327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017997 RMS 0.000330268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 37 Maximum DWI gradient std dev = 0.001341451 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 9.22264 # 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 -1.283006 0.664779 -1.259843 2 6 0 -1.282984 -0.664961 -1.259695 3 6 0 1.715389 -1.428596 0.315987 4 6 0 1.715589 1.428595 0.315753 5 1 0 -0.819209 -1.393182 -1.904099 6 1 0 -0.819249 1.392874 -1.904402 7 1 0 1.726816 2.517402 0.299916 8 1 0 1.726431 -2.517407 0.300313 9 6 0 1.016229 0.780384 1.486639 10 1 0 1.475394 1.155160 2.412764 11 1 0 -0.015722 1.153758 1.505415 12 6 0 1.016340 -0.780093 1.486898 13 1 0 -0.015554 -1.153594 1.506191 14 1 0 1.475910 -1.154509 2.412972 15 6 0 2.303894 0.732780 -0.667593 16 1 0 2.796724 1.249787 -1.488269 17 6 0 2.303751 -0.733024 -0.667497 18 1 0 2.796423 -1.250236 -1.488138 19 8 0 -1.951515 1.147613 -0.136447 20 8 0 -1.951480 -1.147572 -0.136199 21 6 0 -2.640837 0.000063 0.355419 22 1 0 -2.630092 0.000182 1.447069 23 1 0 -3.673642 0.000006 -0.035575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329740 0.000000 3 C 3.981938 3.472197 0.000000 4 C 3.472389 3.982017 2.857192 0.000000 5 H 2.205760 1.077334 3.369603 4.394926 0.000000 6 H 1.077335 2.205762 4.394908 3.369832 2.786057 7 H 3.863170 4.649593 3.946047 1.088979 5.160677 8 H 4.649419 3.862869 1.088979 3.946047 3.550154 9 C 3.583714 3.862351 2.595928 1.510052 4.426096 10 H 4.619230 4.940491 3.336145 2.128360 5.513126 11 H 3.080869 3.543942 3.328669 2.118554 4.330967 12 C 3.862542 3.583841 1.510052 2.595926 3.904353 13 H 3.544553 3.081439 2.118578 3.328919 3.511886 14 H 4.940748 4.619484 2.128337 3.335896 4.895062 15 C 3.636101 3.894863 2.446490 1.340609 3.975227 16 H 4.127785 4.512485 3.405637 2.110763 4.498129 17 C 3.894811 3.635931 1.340608 2.446490 3.423137 18 H 4.512332 4.127505 2.110762 3.405637 3.642286 19 O 1.393575 2.234736 4.504191 3.705549 3.295808 20 O 2.234737 1.393573 3.705317 4.504253 2.113725 21 C 2.212380 2.212378 4.584684 4.584837 3.219454 22 H 3.095755 3.095753 4.712107 4.712238 4.055994 23 H 2.766929 2.766929 5.586247 5.586422 3.685124 6 7 8 9 10 6 H 0.000000 7 H 3.550497 0.000000 8 H 5.160577 5.034808 0.000000 9 C 3.904265 2.220467 3.575916 0.000000 10 H 4.894877 2.526468 4.244198 1.099544 0.000000 11 H 3.511365 2.519760 4.238492 1.097581 1.745483 12 C 4.426295 3.575915 2.220467 1.560476 2.193892 13 H 4.331579 4.238769 2.519651 2.192083 2.893985 14 H 5.513314 4.243924 2.526575 2.193903 2.309670 15 C 3.423367 2.110443 3.440060 2.510191 3.217672 16 H 3.642650 2.439089 4.305380 3.498653 4.119821 17 C 3.975237 3.440060 2.110444 2.930600 3.706672 18 H 4.498043 4.305380 2.439091 4.017687 4.769496 19 O 2.113728 3.949285 5.210606 3.402466 4.271094 20 O 3.295809 5.210767 3.948927 3.893317 4.852139 21 C 3.219457 5.041475 5.041202 3.906750 4.744500 22 H 4.055996 5.160911 5.160678 3.729067 4.372821 23 H 3.685126 5.967812 5.967493 4.992095 5.817329 11 12 13 14 15 11 H 0.000000 12 C 2.192093 0.000000 13 H 2.307352 1.097579 0.000000 14 H 2.894257 1.099548 1.745485 0.000000 15 C 3.206214 2.930599 3.696428 3.706386 0.000000 16 H 4.108676 4.017686 4.759405 4.769158 1.087974 17 C 3.696139 2.510191 3.206396 3.217492 1.465804 18 H 4.759066 3.498653 4.108840 4.119658 2.201870 19 O 2.538315 3.893515 3.426625 4.852479 4.308446 20 O 3.426102 3.402564 2.538758 4.271454 4.682554 21 C 3.089455 3.906895 3.089873 4.744910 5.102332 22 H 2.858159 3.729193 2.858409 4.373275 5.417814 23 H 4.133542 4.992234 4.133938 5.817746 6.055356 16 17 18 19 20 16 H 0.000000 17 C 2.201870 0.000000 18 H 2.500023 1.087974 0.000000 19 O 4.937979 4.682531 5.488139 0.000000 20 O 5.488248 4.308262 4.937699 2.295185 0.000000 21 C 5.876059 5.102227 5.875862 1.426173 1.426172 22 H 6.295082 5.417729 6.294923 2.069925 2.069925 23 H 6.748178 6.055236 6.747947 2.071931 2.071931 21 22 23 21 C 0.000000 22 H 1.091703 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): 1.7717047 0.7743822 0.7473504 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 613.3552803281 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) = -500.527716700 A.U. after 9 cycles NFock= 9 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=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 1.38D-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= 2.20D-02 5.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.84D-07 9.82D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.87D-10 3.87D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.11D-13 7.50D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-16 2.20D-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 -0.000700064 0.000001051 -0.000106013 2 6 -0.000699746 -0.000001069 -0.000105612 3 6 0.000690490 -0.000004012 0.000137679 4 6 0.000691543 0.000003959 0.000138467 5 1 -0.000058658 0.000000294 -0.000008161 6 1 -0.000058701 -0.000000232 -0.000008230 7 1 0.000062067 0.000000024 0.000013975 8 1 0.000061883 -0.000000010 0.000013847 9 6 0.000511457 0.000002745 0.000031265 10 1 0.000027706 0.000000297 0.000006980 11 1 0.000045174 -0.000002598 -0.000011770 12 6 0.000513329 -0.000002856 0.000032295 13 1 0.000045318 0.000002371 -0.000011261 14 1 0.000028313 -0.000000146 0.000007056 15 6 0.000747746 0.000001552 0.000172197 16 1 0.000070398 -0.000000292 0.000019808 17 6 0.000746705 -0.000001607 0.000171603 18 1 0.000070212 0.000000289 0.000019667 19 8 -0.000948851 -0.000005457 -0.000147767 20 8 -0.000947987 0.000005771 -0.000147314 21 6 -0.000765137 -0.000000088 -0.000179186 22 1 -0.000073827 0.000000027 -0.000015501 23 1 -0.000059368 -0.000000014 -0.000024024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948851 RMS 0.000299757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 45 Maximum DWI gradient std dev = 0.001478235 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 9.48613 # 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 -1.294097 0.664800 -1.261249 2 6 0 -1.294069 -0.664981 -1.261096 3 6 0 1.726542 -1.428659 0.318042 4 6 0 1.726763 1.428656 0.317822 5 1 0 -0.829912 -1.393215 -1.905287 6 1 0 -0.829966 1.392909 -1.905601 7 1 0 1.738729 2.517458 0.302412 8 1 0 1.738302 -2.517464 0.302780 9 6 0 1.024271 0.780397 1.486844 10 1 0 1.480522 1.155346 2.414335 11 1 0 -0.007986 1.153340 1.502674 12 6 0 1.024416 -0.780108 1.487125 13 1 0 -0.007766 -1.153223 1.503566 14 1 0 1.481165 -1.154655 2.414538 15 6 0 2.316255 0.732819 -0.664765 16 1 0 2.810860 1.249788 -1.484386 17 6 0 2.316093 -0.733064 -0.664681 18 1 0 2.810515 -1.250237 -1.484284 19 8 0 -1.963147 1.147561 -0.138177 20 8 0 -1.963101 -1.147518 -0.137921 21 6 0 -2.653361 0.000062 0.352585 22 1 0 -2.644477 0.000185 1.444217 23 1 0 -3.685465 -0.000001 -0.040297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329782 0.000000 3 C 4.000124 3.492988 0.000000 4 C 3.493213 4.000215 2.857315 0.000000 5 H 2.205829 1.077380 3.388201 4.409281 0.000000 6 H 1.077381 2.205831 4.409259 3.388473 2.786124 7 H 3.882707 4.665870 3.946166 1.088976 5.173511 8 H 4.665666 3.882354 1.088976 3.946166 3.568644 9 C 3.597250 3.874918 2.595999 1.510083 4.434990 10 H 4.631313 4.951842 3.336473 2.128544 5.521993 11 H 3.087398 3.549469 3.328462 2.118733 4.332979 12 C 3.875155 3.597407 1.510083 2.595997 3.914447 13 H 3.550220 3.088091 2.118762 3.328766 3.514797 14 H 4.952162 4.631629 2.128516 3.336171 4.904985 15 C 3.659927 3.917128 2.446560 1.340585 3.994657 16 H 4.152430 4.535046 3.405668 2.110738 4.518611 17 C 3.917064 3.659728 1.340585 2.446560 3.445614 18 H 4.534860 4.152101 2.110737 3.405668 3.667478 19 O 1.393548 2.234709 4.523146 3.728590 3.295822 20 O 2.234710 1.393544 3.728324 4.523214 2.113780 21 C 2.212224 2.212221 4.607166 4.607339 3.219344 22 H 3.095930 3.095927 4.734519 4.734663 4.056278 23 H 2.766102 2.766103 5.608858 5.609057 3.684211 6 7 8 9 10 6 H 0.000000 7 H 3.569052 0.000000 8 H 5.173390 5.034922 0.000000 9 C 3.914339 2.220520 3.575994 0.000000 10 H 4.904757 2.526308 4.244367 1.099541 0.000000 11 H 3.514169 2.520409 4.238404 1.097675 1.745504 12 C 4.435237 3.575993 2.220520 1.560505 2.194023 13 H 4.333731 4.238740 2.520276 2.191863 2.893786 14 H 5.522229 4.244034 2.526438 2.194036 2.310002 15 C 3.445882 2.110428 3.440132 2.510162 3.218359 16 H 3.667904 2.439077 4.305408 3.498634 4.120527 17 C 3.994663 3.440132 2.110428 2.930602 3.707372 18 H 4.518499 4.305407 2.439078 4.017679 4.770214 19 O 2.113783 3.971728 5.227579 3.420551 4.286518 20 O 3.295823 5.227761 3.971316 3.909105 4.865771 21 C 3.219347 5.062633 5.062323 3.926887 4.761773 22 H 4.056280 5.181976 5.181717 3.751034 4.392169 23 H 3.684213 5.989736 5.989371 5.012264 5.835021 11 12 13 14 15 11 H 0.000000 12 C 2.191876 0.000000 13 H 2.306564 1.097672 0.000000 14 H 2.894116 1.099546 1.745505 0.000000 15 C 3.205734 2.930602 3.695928 3.707026 0.000000 16 H 4.108251 4.017678 4.758883 4.769806 1.087966 17 C 3.695577 2.510161 3.205955 3.218141 1.465882 18 H 4.758471 3.498634 4.108450 4.120330 2.201911 19 O 2.552466 3.909354 3.436924 4.866194 4.331580 20 O 3.436273 3.420675 2.553007 4.286965 4.703840 21 C 3.106568 3.927071 3.107088 4.762282 5.125331 22 H 2.878241 3.751197 2.878562 4.392733 5.439984 23 H 4.151483 5.012441 4.151976 5.835539 6.078456 16 17 18 19 20 16 H 0.000000 17 C 2.201911 0.000000 18 H 2.500026 1.087966 0.000000 19 O 4.961237 4.703812 5.509019 0.000000 20 O 5.509151 4.331367 4.960912 2.295079 0.000000 21 C 5.898643 5.125209 5.898412 1.426183 1.426182 22 H 6.316560 5.439886 6.316376 2.069941 2.069941 23 H 6.771233 6.078317 6.770963 2.071922 2.071923 21 22 23 21 C 0.000000 22 H 1.091668 0.000000 23 H 1.104353 1.813129 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): 1.7726974 0.7672003 0.7404799 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 612.3211809116 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) = -500.527897020 A.U. after 9 cycles NFock= 9 Conv=0.27D-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= 1.00D-01 1.38D-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= 2.20D-02 5.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.83D-07 9.82D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.03D-10 4.01D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.23D-13 7.60D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000607575 0.000000610 -0.000062174 2 6 -0.000607109 -0.000000474 -0.000061859 3 6 0.000622213 -0.000002817 0.000108015 4 6 0.000623554 0.000002738 0.000109014 5 1 -0.000049037 0.000000250 -0.000003218 6 1 -0.000049116 -0.000000253 -0.000003268 7 1 0.000055510 -0.000000011 0.000011059 8 1 0.000055275 -0.000000020 0.000010896 9 6 0.000434614 0.000002919 -0.000004013 10 1 0.000020972 -0.000000012 0.000003568 11 1 0.000039245 -0.000002345 -0.000015019 12 6 0.000436932 -0.000002966 -0.000002687 13 1 0.000039374 0.000002036 -0.000014386 14 1 0.000021744 0.000000176 0.000003695 15 6 0.000709249 0.000001711 0.000160421 16 1 0.000068044 -0.000000451 0.000019941 17 6 0.000707984 -0.000001714 0.000159596 18 1 0.000067815 0.000000432 0.000019756 19 8 -0.000878746 -0.000003081 -0.000122910 20 8 -0.000877819 0.000003311 -0.000122209 21 6 -0.000709353 -0.000000011 -0.000158814 22 1 -0.000068738 0.000000014 -0.000013755 23 1 -0.000055031 -0.000000042 -0.000021650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878746 RMS 0.000272286 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.001788308 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 9.74962 # 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 -1.304693 0.664820 -1.262045 2 6 0 -1.304655 -0.664998 -1.261885 3 6 0 1.737611 -1.428714 0.319792 4 6 0 1.737861 1.428710 0.319592 5 1 0 -0.839738 -1.393240 -1.905590 6 1 0 -0.839810 1.392936 -1.905917 7 1 0 1.750486 2.517507 0.304563 8 1 0 1.749998 -2.517515 0.304891 9 6 0 1.031762 0.780409 1.486456 10 1 0 1.484782 1.155516 2.415463 11 1 0 -0.000778 1.152946 1.498991 12 6 0 1.031956 -0.780124 1.486765 13 1 0 -0.000487 -1.152893 1.500041 14 1 0 1.485602 -1.154770 2.415660 15 6 0 2.329162 0.732854 -0.661869 16 1 0 2.825946 1.249790 -1.480183 17 6 0 2.328973 -0.733100 -0.661802 18 1 0 2.825538 -1.250238 -1.480121 19 8 0 -1.974984 1.147530 -0.139730 20 8 0 -1.974923 -1.147483 -0.139464 21 6 0 -2.666165 0.000061 0.349796 22 1 0 -2.659332 0.000190 1.441415 23 1 0 -3.697505 -0.000010 -0.045117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329818 0.000000 3 C 4.017550 3.512883 0.000000 4 C 3.513153 4.017660 2.857425 0.000000 5 H 2.205888 1.077423 3.405336 4.422540 0.000000 6 H 1.077423 2.205891 4.422510 3.405666 2.786176 7 H 3.901388 4.681451 3.946272 1.088973 5.185362 8 H 4.681205 3.900963 1.088973 3.946272 3.585659 9 C 3.609244 3.886055 2.596065 1.510114 4.442211 10 H 4.641770 4.961665 3.336766 2.128700 5.529110 11 H 3.092213 3.553513 3.328284 2.118937 4.333369 12 C 3.886354 3.609443 1.510114 2.596064 3.922655 13 H 3.554456 3.093078 2.118974 3.328662 3.515740 14 H 4.962073 4.642170 2.128665 3.336391 4.912970 15 C 3.683714 3.939371 2.446624 1.340566 4.013608 16 H 4.177553 4.558062 3.405697 2.110717 4.539143 17 C 3.939289 3.683475 1.340566 2.446624 3.467495 18 H 4.557830 4.177155 2.110717 3.405697 3.692658 19 O 1.393517 2.234688 4.542198 3.751701 3.295839 20 O 2.234689 1.393513 3.751389 4.542276 2.113822 21 C 2.212135 2.212132 4.629853 4.630054 3.219299 22 H 3.096043 3.096039 4.757407 4.757570 4.056478 23 H 2.765585 2.765586 5.631593 5.631826 3.683651 6 7 8 9 10 6 H 0.000000 7 H 3.586156 0.000000 8 H 5.185210 5.035022 0.000000 9 C 3.922520 2.220573 3.576068 0.000000 10 H 4.912680 2.526167 4.244528 1.099540 0.000000 11 H 3.514964 2.521033 4.238322 1.097761 1.745513 12 C 4.442521 3.576067 2.220572 1.560533 2.194136 13 H 4.334312 4.238739 2.520868 2.191661 2.893575 14 H 5.529410 4.244114 2.526327 2.194153 2.310286 15 C 3.467816 2.110413 3.440197 2.510141 3.218943 16 H 3.693170 2.439065 4.305432 3.498623 4.121125 17 C 4.013607 3.440196 2.110414 2.930610 3.707976 18 H 4.538992 4.305431 2.439066 4.017678 4.770834 19 O 2.113826 3.994165 5.244591 3.437991 4.301053 20 O 3.295841 5.244805 3.993679 3.924351 4.878628 21 C 3.219303 5.083933 5.083572 3.946593 4.778328 22 H 4.056481 5.203442 5.203145 3.772923 4.411035 23 H 3.683652 6.011719 6.011291 5.031971 5.851991 11 12 13 14 15 11 H 0.000000 12 C 2.191677 0.000000 13 H 2.305839 1.097757 0.000000 14 H 2.893986 1.099545 1.745515 0.000000 15 C 3.205373 2.930610 3.695560 3.707546 0.000000 16 H 4.107946 4.017678 4.758502 4.770327 1.087959 17 C 3.695123 2.510141 3.205648 3.218672 1.465954 18 H 4.757989 3.498622 4.108194 4.120880 2.201949 19 O 2.565722 3.924669 3.446656 4.879166 4.355486 20 O 3.445831 3.438152 2.566399 4.301621 4.725857 21 C 3.123152 3.946832 3.123813 4.778974 5.149150 22 H 2.898288 3.773136 2.898706 4.411753 5.463120 23 H 4.168857 5.032200 4.169484 5.852648 6.102310 16 17 18 19 20 16 H 0.000000 17 C 2.201949 0.000000 18 H 2.500029 1.087959 0.000000 19 O 4.985599 4.725820 5.530909 0.000000 20 O 5.531074 4.355235 4.985213 2.295013 0.000000 21 C 5.922324 5.149006 5.922047 1.426202 1.426201 22 H 6.339204 5.463005 6.338986 2.069963 2.069963 23 H 6.795353 6.102144 6.795027 2.071926 2.071928 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): 1.7741582 0.7601753 0.7336764 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 611.3167913645 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) = -500.528060730 A.U. after 9 cycles NFock= 9 Conv=0.33D-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= 1.00D-01 1.38D-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= 2.20D-02 5.52D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.83D-07 9.83D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.22D-10 4.15D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.36D-13 7.70D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000526663 0.000000378 -0.000024988 2 6 -0.000526129 -0.000000275 -0.000024536 3 6 0.000560966 -0.000001577 0.000082311 4 6 0.000562673 0.000001498 0.000083634 5 1 -0.000040917 0.000000337 0.000001003 6 1 -0.000041001 -0.000000309 0.000000927 7 1 0.000049732 -0.000000029 0.000008613 8 1 0.000049432 0.000000010 0.000008400 9 6 0.000365859 0.000003170 -0.000034658 10 1 0.000014799 -0.000000292 0.000000426 11 1 0.000034109 -0.000002187 -0.000017858 12 6 0.000368791 -0.000003213 -0.000032999 13 1 0.000034233 0.000001795 -0.000017058 14 1 0.000015791 0.000000491 0.000000627 15 6 0.000671422 0.000002096 0.000149641 16 1 0.000065476 -0.000000654 0.000020184 17 6 0.000669788 -0.000002113 0.000148607 18 1 0.000065192 0.000000625 0.000019933 19 8 -0.000810194 -0.000001757 -0.000098208 20 8 -0.000809036 0.000002076 -0.000097408 21 6 -0.000658935 -0.000000053 -0.000143504 22 1 -0.000064805 0.000000024 -0.000012678 23 1 -0.000050583 -0.000000042 -0.000020411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810194 RMS 0.000247596 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.002302115 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.01310 # 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 -1.314776 0.664837 -1.262223 2 6 0 -1.314725 -0.665013 -1.262053 3 6 0 1.748575 -1.428764 0.321234 4 6 0 1.748867 1.428758 0.321062 5 1 0 -0.848684 -1.393258 -1.905007 6 1 0 -0.848780 1.392957 -1.905353 7 1 0 1.762082 2.517550 0.306378 8 1 0 1.761508 -2.517561 0.306647 9 6 0 1.038660 0.780419 1.485450 10 1 0 1.488097 1.155674 2.416136 11 1 0 0.005858 1.152566 1.494307 12 6 0 1.038921 -0.780139 1.485800 13 1 0 0.006247 -1.152603 1.495580 14 1 0 1.489165 -1.154850 2.416323 15 6 0 2.342584 0.732887 -0.658908 16 1 0 2.841959 1.249793 -1.475653 17 6 0 2.342357 -0.733132 -0.658866 18 1 0 2.841463 -1.250240 -1.475648 19 8 0 -1.986960 1.147512 -0.141065 20 8 0 -1.986879 -1.147459 -0.140784 21 6 0 -2.679246 0.000061 0.347010 22 1 0 -2.674793 0.000196 1.438620 23 1 0 -3.709703 -0.000022 -0.050220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329851 0.000000 3 C 4.034181 3.531843 0.000000 4 C 3.532176 4.034318 2.857522 0.000000 5 H 2.205939 1.077462 3.420988 4.434684 0.000000 6 H 1.077463 2.205942 4.434642 3.421399 2.786215 7 H 3.919197 4.696320 3.946366 1.088972 5.196224 8 H 4.696013 3.918669 1.088972 3.946366 3.601191 9 C 3.619631 3.895698 2.596126 1.510145 4.447712 10 H 4.650521 4.969888 3.337032 2.128829 5.534427 11 H 3.095224 3.555988 3.328127 2.119166 4.332066 12 C 3.896085 3.619889 1.510145 2.596125 3.928937 13 H 3.557200 3.096329 2.119212 3.328609 3.514657 14 H 4.970418 4.651042 2.128784 3.336555 4.918971 15 C 3.707412 3.961542 2.446683 1.340551 4.032053 16 H 4.203114 4.581498 3.405724 2.110702 4.559705 17 C 3.961436 3.707118 1.340551 2.446683 3.488750 18 H 4.581200 4.202620 2.110701 3.405725 3.717794 19 O 1.393486 2.234673 4.561265 3.774793 3.295858 20 O 2.234674 1.393481 3.774415 4.561359 2.113856 21 C 2.212089 2.212086 4.652719 4.652959 3.219297 22 H 3.096118 3.096114 4.780864 4.781055 4.056627 23 H 2.765260 2.765262 5.654385 5.654665 3.683310 6 7 8 9 10 6 H 0.000000 7 H 3.601814 0.000000 8 H 5.196028 5.035112 0.000000 9 C 3.928763 2.220625 3.576138 0.000000 10 H 4.918594 2.526035 4.244685 1.099539 0.000000 11 H 3.513671 2.521642 4.238240 1.097839 1.745512 12 C 4.448110 3.576137 2.220624 1.560559 2.194233 13 H 4.333278 4.238772 2.521431 2.191473 2.893345 14 H 5.534817 4.244158 2.526239 2.194253 2.310524 15 C 3.489144 2.110399 3.440256 2.510129 3.219439 16 H 3.718426 2.439053 4.305453 3.498619 4.121629 17 C 4.032040 3.440255 2.110400 2.930624 3.708502 18 H 4.559499 4.305452 2.439054 4.017683 4.771373 19 O 2.113861 4.016532 5.261580 3.454661 4.314553 20 O 3.295859 5.261840 4.015941 3.938939 4.890575 21 C 3.219302 5.105369 5.104934 3.965832 4.794108 22 H 4.056631 5.225409 5.225058 3.794822 4.429483 23 H 3.683312 6.033718 6.033201 5.051170 5.868191 11 12 13 14 15 11 H 0.000000 12 C 2.191493 0.000000 13 H 2.305169 1.097834 0.000000 14 H 2.893870 1.099546 1.745514 0.000000 15 C 3.205114 2.930624 3.695316 3.707954 0.000000 16 H 4.107747 4.017683 4.758255 4.770727 1.087952 17 C 3.694758 2.510129 3.205464 3.219095 1.466019 18 H 4.757601 3.498618 4.108063 4.121316 2.201984 19 O 2.577943 3.939351 3.455722 4.891274 4.380072 20 O 3.454655 3.454876 2.578811 4.315291 4.748516 21 C 3.139162 3.966147 3.140019 4.794948 5.173749 22 H 2.918381 3.795105 2.918932 4.430416 5.487306 23 H 4.185620 5.051472 4.186434 5.869045 6.126813 16 17 18 19 20 16 H 0.000000 17 C 2.201984 0.000000 18 H 2.500032 1.087952 0.000000 19 O 5.010993 4.748466 5.553737 0.000000 20 O 5.553951 4.379767 5.010521 2.294971 0.000000 21 C 5.947069 5.173573 5.946727 1.426226 1.426225 22 H 6.363099 5.487168 6.362832 2.069988 2.069989 23 H 6.820423 6.126608 6.820019 2.071938 2.071940 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): 1.7761045 0.7533256 0.7269600 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 610.3454966494 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) = -500.528209668 A.U. after 9 cycles NFock= 9 Conv=0.37D-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= 1.00D-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= 2.21D-02 5.52D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.83D-07 9.85D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.44D-10 4.29D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.50D-13 7.79D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.44D-16 2.22D-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 -0.000455598 0.000000366 0.000006440 2 6 -0.000454917 -0.000000223 0.000006991 3 6 0.000505789 -0.000000296 0.000060125 4 6 0.000507999 0.000000206 0.000061897 5 1 -0.000033990 0.000000480 0.000004618 6 1 -0.000034098 -0.000000453 0.000004523 7 1 0.000044617 -0.000000064 0.000006578 8 1 0.000044228 0.000000034 0.000006295 9 6 0.000304953 0.000003547 -0.000060673 10 1 0.000009227 -0.000000566 -0.000002495 11 1 0.000029771 -0.000002122 -0.000020211 12 6 0.000308729 -0.000003541 -0.000058530 13 1 0.000029859 0.000001600 -0.000019183 14 1 0.000010533 0.000000801 -0.000002170 15 6 0.000634002 0.000002718 0.000139838 16 1 0.000062655 -0.000000908 0.000020525 17 6 0.000631881 -0.000002723 0.000138477 18 1 0.000062299 0.000000857 0.000020177 19 8 -0.000744559 -0.000001148 -0.000075379 20 8 -0.000743136 0.000001517 -0.000074346 21 6 -0.000612600 -0.000000055 -0.000131626 22 1 -0.000061520 0.000000026 -0.000012123 23 1 -0.000046122 -0.000000056 -0.000019749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744559 RMS 0.000225416 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 = 0.000000018 at pt 57 Maximum DWI gradient std dev = 0.003023879 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.27658 # 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 -1.324325 0.664854 -1.261780 2 6 0 -1.324256 -0.665027 -1.261596 3 6 0 1.759406 -1.428809 0.322365 4 6 0 1.759758 1.428799 0.322235 5 1 0 -0.856739 -1.393269 -1.903541 6 1 0 -0.856870 1.392972 -1.903913 7 1 0 1.773512 2.517588 0.307867 8 1 0 1.772815 -2.517603 0.308053 9 6 0 1.044935 0.780428 1.483816 10 1 0 1.490418 1.155826 2.416344 11 1 0 0.011893 1.152192 1.488593 12 6 0 1.045293 -0.780154 1.484225 13 1 0 0.012422 -1.152357 1.490185 14 1 0 1.491840 -1.154892 2.416520 15 6 0 2.356478 0.732917 -0.655886 16 1 0 2.858856 1.249796 -1.470796 17 6 0 2.356196 -0.733162 -0.655880 18 1 0 2.858234 -1.250241 -1.470874 19 8 0 -1.999022 1.147502 -0.142158 20 8 0 -1.998913 -1.147443 -0.141857 21 6 0 -2.692588 0.000059 0.344198 22 1 0 -2.690930 0.000205 1.435796 23 1 0 -3.722005 -0.000038 -0.055728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329881 0.000000 3 C 4.049979 3.549826 0.000000 4 C 3.550250 4.050156 2.857608 0.000000 5 H 2.205984 1.077499 3.435132 4.445695 0.000000 6 H 1.077499 2.205987 4.445633 3.435659 2.786241 7 H 3.936116 4.710459 3.946449 1.088971 5.206089 8 H 4.710062 3.935440 1.088971 3.946449 3.615222 9 C 3.628367 3.903805 2.596183 1.510175 4.451462 10 H 4.657513 4.976458 3.337281 2.128933 5.537910 11 H 3.096373 3.556841 3.327980 2.119418 4.329026 12 C 3.904316 3.628712 1.510175 2.596181 3.933268 13 H 3.558435 3.097821 2.119477 3.328612 3.511532 14 H 4.977163 4.658208 2.128875 3.336656 4.922964 15 C 3.730958 3.983584 2.446738 1.340540 4.049948 16 H 4.229048 4.605295 3.405751 2.110692 4.580252 17 C 3.983440 3.730585 1.340539 2.446737 3.509324 18 H 4.604900 4.228416 2.110690 3.405751 3.742818 19 O 1.393456 2.234661 4.580277 3.797790 3.295876 20 O 2.234663 1.393449 3.797318 4.580394 2.113888 21 C 2.212071 2.212067 4.675723 4.676019 3.219322 22 H 3.096173 3.096167 4.804924 4.805156 4.056747 23 H 2.765053 2.765055 5.677165 5.677513 3.683104 6 7 8 9 10 6 H 0.000000 7 H 3.616026 0.000000 8 H 5.205827 5.035192 0.000000 9 C 3.933037 2.220677 3.576204 0.000000 10 H 4.922461 2.525908 4.244847 1.099540 0.000000 11 H 3.510245 2.522245 4.238150 1.097910 1.745500 12 C 4.451986 3.576203 2.220675 1.560582 2.194312 13 H 4.330620 4.238846 2.521968 2.191297 2.893087 14 H 5.538429 4.244157 2.526175 2.194339 2.310719 15 C 3.509822 2.110384 3.440308 2.510125 3.219862 16 H 3.743622 2.439040 4.305471 3.498621 4.122052 17 C 4.049917 3.440307 2.110386 2.930642 3.708964 18 H 4.579966 4.305471 2.439041 4.017694 4.771849 19 O 2.113894 4.038771 5.278488 3.470477 4.326915 20 O 3.295878 5.278816 4.038031 3.952785 4.901517 21 C 3.219327 5.126921 5.126378 3.984568 4.809067 22 H 4.056752 5.247923 5.247493 3.816771 4.447539 23 H 3.683106 6.055688 6.055041 5.069817 5.883580 11 12 13 14 15 11 H 0.000000 12 C 2.191323 0.000000 13 H 2.304550 1.097904 0.000000 14 H 2.893774 1.099548 1.745503 0.000000 15 C 3.204943 2.930643 3.695197 3.708247 0.000000 16 H 4.107640 4.017694 4.758144 4.771005 1.087946 17 C 3.694466 2.510125 3.205402 3.219411 1.466079 18 H 4.757287 3.498621 4.108053 4.121644 2.202017 19 O 2.589044 3.953332 3.464073 4.902445 4.405244 20 O 3.462662 3.470768 2.590184 4.327898 4.771730 21 C 3.154563 3.984990 3.155697 4.810184 5.199069 22 H 2.938557 3.817154 2.939297 4.448779 5.512561 23 H 4.201733 5.070223 4.202812 5.884716 6.151860 16 17 18 19 20 16 H 0.000000 17 C 2.202017 0.000000 18 H 2.500036 1.087946 0.000000 19 O 5.037333 4.771659 5.577418 0.000000 20 O 5.577701 4.404864 5.036738 2.294945 0.000000 21 C 5.972819 5.198845 5.972383 1.426254 1.426252 22 H 6.388262 5.512388 6.387924 2.070017 2.070018 23 H 6.846330 6.151600 6.845816 2.071954 2.071956 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): 1.7785447 0.7466670 0.7203492 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 609.4100157644 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) = -500.528345429 A.U. after 9 cycles NFock= 9 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=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 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= 2.21D-02 5.56D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.93D-07 9.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.67D-10 4.44D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.66D-13 7.92D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.54D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000393067 0.000000449 0.000032604 2 6 -0.000392197 -0.000000285 0.000033330 3 6 0.000455794 0.000001035 0.000041032 4 6 0.000458697 -0.000001131 0.000043456 5 1 -0.000028078 0.000000699 0.000007732 6 1 -0.000028212 -0.000000658 0.000007604 7 1 0.000040064 -0.000000095 0.000004902 8 1 0.000039551 0.000000059 0.000004517 9 6 0.000251566 0.000004028 -0.000082096 10 1 0.000004287 -0.000000831 -0.000005209 11 1 0.000026192 -0.000002134 -0.000022040 12 6 0.000256528 -0.000003945 -0.000079283 13 1 0.000026205 0.000001428 -0.000020695 14 1 0.000006041 0.000001110 -0.000004687 15 6 0.000596822 0.000003532 0.000130933 16 1 0.000059565 -0.000001207 0.000020938 17 6 0.000594007 -0.000003527 0.000129124 18 1 0.000059113 0.000001122 0.000020446 19 8 -0.000682550 -0.000000932 -0.000055299 20 8 -0.000680740 0.000001397 -0.000053957 21 6 -0.000569362 -0.000000075 -0.000122076 22 1 -0.000058543 0.000000033 -0.000011986 23 1 -0.000041683 -0.000000071 -0.000019291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682550 RMS 0.000205450 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.004002039 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.54006 # 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 -1.333325 0.664871 -1.260723 2 6 0 -1.333232 -0.665038 -1.260519 3 6 0 1.770075 -1.428848 0.323187 4 6 0 1.770515 1.428834 0.323119 5 1 0 -0.863895 -1.393273 -1.901200 6 1 0 -0.864073 1.392981 -1.901610 7 1 0 1.784770 2.517621 0.309050 8 1 0 1.783891 -2.517641 0.309110 9 6 0 1.050574 0.780434 1.481558 10 1 0 1.491718 1.155981 2.416089 11 1 0 0.017315 1.151814 1.481846 12 6 0 1.051071 -0.780170 1.482053 13 1 0 0.018044 -1.152163 1.483904 14 1 0 1.493656 -1.154888 2.416248 15 6 0 2.370793 0.732944 -0.652806 16 1 0 2.876576 1.249800 -1.465615 17 6 0 2.370431 -0.733190 -0.652854 18 1 0 2.875768 -1.250241 -1.465815 19 8 0 -2.011124 1.147498 -0.143002 20 8 0 -2.010976 -1.147429 -0.142673 21 6 0 -2.706164 0.000058 0.341337 22 1 0 -2.707765 0.000217 1.432920 23 1 0 -3.734365 -0.000062 -0.061710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329909 0.000000 3 C 4.064914 3.566798 0.000000 4 C 3.567355 4.065152 2.857683 0.000000 5 H 2.206022 1.077533 3.447747 4.455559 0.000000 6 H 1.077533 2.206026 4.455466 3.448443 2.786254 7 H 3.952138 4.723855 3.946523 1.088971 5.214952 8 H 4.723325 3.951244 1.088971 3.946523 3.627733 9 C 3.635443 3.910360 2.596235 1.510205 4.453454 10 H 4.662725 4.981355 3.337524 2.129013 5.539548 11 H 3.095647 3.556051 3.327834 2.119693 4.324235 12 C 3.911050 3.635912 1.510205 2.596233 3.935657 13 H 3.558200 3.097594 2.119772 3.328682 3.506405 14 H 4.982315 4.663675 2.128936 3.336684 4.924960 15 C 3.754290 4.005431 2.446788 1.340532 4.067247 16 H 4.255278 4.629379 3.405776 2.110685 4.600727 17 C 4.005232 3.753801 1.340531 2.446787 3.529156 18 H 4.628843 4.254444 2.110684 3.405777 3.767638 19 O 1.393428 2.234652 4.599169 3.820630 3.295894 20 O 2.234654 1.393419 3.820022 4.599323 2.113919 21 C 2.212071 2.212066 4.698810 4.699190 3.219363 22 H 3.096218 3.096210 4.829574 4.829865 4.056850 23 H 2.764916 2.764918 5.699863 5.700311 3.682983 6 7 8 9 10 6 H 0.000000 7 H 3.628802 0.000000 8 H 5.214591 5.035263 0.000000 9 C 3.935342 2.220729 3.576267 0.000000 10 H 4.924271 2.525778 4.245024 1.099541 0.000000 11 H 3.504681 2.522852 4.238042 1.097975 1.745477 12 C 4.454160 3.576266 2.220726 1.560604 2.194373 13 H 4.326383 4.238976 2.522477 2.191131 2.892787 14 H 5.540255 4.244097 2.526136 2.194410 2.310870 15 C 3.529805 2.110370 3.440355 2.510128 3.220225 16 H 3.768693 2.439026 4.305487 3.498631 4.122409 17 C 4.067187 3.440353 2.110372 2.930664 3.709381 18 H 4.600321 4.305486 2.439027 4.017709 4.772282 19 O 2.113928 4.060837 5.295261 3.485388 4.338078 20 O 3.295896 5.295690 4.059877 3.965838 4.911397 21 C 3.219371 5.148558 5.147857 4.002771 4.823169 22 H 4.056856 5.270985 5.270440 3.838778 4.465207 23 H 3.682985 6.077585 6.076747 5.087877 5.898124 11 12 13 14 15 11 H 0.000000 12 C 2.191167 0.000000 13 H 2.303978 1.097966 0.000000 14 H 2.893711 1.099552 1.745481 0.000000 15 C 3.204848 2.930666 3.695211 3.708419 0.000000 16 H 4.107615 4.017709 4.758181 4.771148 1.087940 17 C 3.694230 2.510128 3.205463 3.219620 1.466134 18 H 4.757030 3.498629 4.108168 4.121861 2.202047 19 O 2.598983 3.966579 3.471712 4.912659 4.430908 20 O 3.469805 3.485792 2.600518 4.339421 4.795408 21 C 3.169328 4.003349 3.170863 4.824690 5.225030 22 H 2.958822 3.839306 2.959833 4.466893 5.538853 23 H 4.217165 5.088435 4.218628 5.899669 6.177349 16 17 18 19 20 16 H 0.000000 17 C 2.202047 0.000000 18 H 2.500041 1.087940 0.000000 19 O 5.064521 4.795305 5.601848 0.000000 20 O 5.602235 4.430418 5.063748 2.294928 0.000000 21 C 5.999492 5.224737 5.998917 1.426284 1.426281 22 H 6.414657 5.538629 6.414215 2.070047 2.070048 23 H 6.872964 6.177010 6.872286 2.071971 2.071974 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): 1.7814775 0.7402113 0.7138603 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 608.5122216716 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) = -500.528469371 A.U. after 9 cycles NFock= 9 Conv=0.54D-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= 9.99D-02 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= 2.22D-02 5.58D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.05D-07 9.93D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.94D-10 4.59D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.84D-13 8.12D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.65D-16 2.25D-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 -0.000338176 0.000000602 0.000053895 2 6 -0.000337024 -0.000000405 0.000054861 3 6 0.000410204 0.000002385 0.000024667 4 6 0.000414084 -0.000002486 0.000028051 5 1 -0.000023057 0.000000975 0.000010394 6 1 -0.000023230 -0.000000923 0.000010220 7 1 0.000035994 -0.000000126 0.000003544 8 1 0.000035304 0.000000077 0.000003011 9 6 0.000205247 0.000004601 -0.000099059 10 1 -0.000000024 -0.000001086 -0.000007724 11 1 0.000023330 -0.000002230 -0.000023360 12 6 0.000211902 -0.000004378 -0.000095289 13 1 0.000023195 0.000001249 -0.000021563 14 1 0.000002382 0.000001415 -0.000006881 15 6 0.000559785 0.000004505 0.000122858 16 1 0.000056208 -0.000001547 0.000021399 17 6 0.000555977 -0.000004478 0.000120396 18 1 0.000055626 0.000001404 0.000020686 19 8 -0.000624340 -0.000000954 -0.000038411 20 8 -0.000621990 0.000001544 -0.000036592 21 6 -0.000528459 -0.000000091 -0.000114096 22 1 -0.000055663 0.000000042 -0.000012190 23 1 -0.000037277 -0.000000096 -0.000018818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624340 RMS 0.000187394 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 = 0.000000013 at pt 12 Maximum DWI gradient std dev = 0.005257339 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.80354 # 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 -1.341774 0.664887 -1.259073 2 6 0 -1.341644 -0.665049 -1.258838 3 6 0 1.780552 -1.428884 0.323705 4 6 0 1.781125 1.428864 0.323732 5 1 0 -0.870154 -1.393271 -1.898004 6 1 0 -0.870402 1.392984 -1.898471 7 1 0 1.795852 2.517650 0.309949 8 1 0 1.794701 -2.517676 0.309819 9 6 0 1.055579 0.780437 1.478693 10 1 0 1.491990 1.156152 2.415378 11 1 0 0.022124 1.151416 1.474082 12 6 0 1.056282 -0.780186 1.479314 13 1 0 0.023147 -1.152036 1.476829 14 1 0 1.494692 -1.154822 2.415516 15 6 0 2.385474 0.732971 -0.649668 16 1 0 2.895045 1.249806 -1.460113 17 6 0 2.384992 -0.733214 -0.649797 18 1 0 2.893961 -1.250241 -1.460497 19 8 0 -2.023231 1.147499 -0.143604 20 8 0 -2.023027 -1.147416 -0.143231 21 6 0 -2.719940 0.000056 0.338415 22 1 0 -2.725280 0.000236 1.429971 23 1 0 -3.746737 -0.000096 -0.068197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329936 0.000000 3 C 4.078969 3.582736 0.000000 4 C 3.583493 4.079299 2.857748 0.000000 5 H 2.206053 1.077564 3.458830 4.464284 0.000000 6 H 1.077565 2.206060 4.464142 3.459778 2.786255 7 H 3.967273 4.736512 3.946587 1.088972 5.222829 8 H 4.735779 3.966053 1.088972 3.946588 3.638712 9 C 3.640881 3.915378 2.596283 1.510235 4.453711 10 H 4.666171 4.984588 3.337780 2.129073 5.539363 11 H 3.093067 3.553626 3.327670 2.119992 4.317702 12 C 3.916334 3.641536 1.510235 2.596280 3.936154 13 H 3.556596 3.095752 2.120098 3.328839 3.499382 14 H 4.985929 4.667500 2.128966 3.336621 4.925019 15 C 3.777352 4.027029 2.446835 1.340527 4.083915 16 H 4.281726 4.653678 3.405801 2.110683 4.621074 17 C 4.026746 3.776691 1.340526 2.446834 3.548193 18 H 4.652928 4.280592 2.110680 3.405801 3.792154 19 O 1.393403 2.234645 4.617889 3.843266 3.295910 20 O 2.234648 1.393391 3.842456 4.618099 2.113951 21 C 2.212083 2.212076 4.721919 4.722425 3.219416 22 H 3.096257 3.096247 4.854764 4.855144 4.056942 23 H 2.764821 2.764825 5.722408 5.723005 3.682915 6 7 8 9 10 6 H 0.000000 7 H 3.640179 0.000000 8 H 5.222316 5.035326 0.000000 9 C 3.935715 2.220782 3.576328 0.000000 10 H 4.924051 2.525636 4.245235 1.099543 0.000000 11 H 3.497009 2.523473 4.237897 1.098033 1.745442 12 C 4.454685 3.576325 2.220778 1.560624 2.194416 13 H 4.320672 4.239185 2.522953 2.190976 2.892423 14 H 5.540349 4.243956 2.526130 2.194468 2.310976 15 C 3.549064 2.110355 3.440397 2.510138 3.220543 16 H 3.793580 2.439010 4.305500 3.498645 4.122713 17 C 4.083809 3.440394 2.110358 2.930690 3.709778 18 H 4.620486 4.305499 2.439013 4.017729 4.772699 19 O 2.113963 4.082698 5.311846 3.499379 4.348016 20 O 3.295913 5.312430 4.081411 3.978074 4.920188 21 C 3.219426 5.170249 5.169312 4.020420 4.836393 22 H 4.056951 5.294569 5.293850 3.860827 4.482470 23 H 3.682917 6.099372 6.098249 5.105325 5.911795 11 12 13 14 15 11 H 0.000000 12 C 2.191027 0.000000 13 H 2.303454 1.098020 0.000000 14 H 2.893698 1.099559 1.745448 0.000000 15 C 3.204814 2.930693 3.695379 3.708450 0.000000 16 H 4.107658 4.017729 4.758390 4.771134 1.087935 17 C 3.694027 2.510137 3.205661 3.219709 1.466185 18 H 4.756802 3.498644 4.108419 4.121958 2.202075 19 O 2.607757 3.979100 3.478696 4.921947 4.456974 20 O 3.476056 3.499951 2.609874 4.349895 4.819462 21 C 3.183439 4.021230 3.185566 4.838514 5.251546 22 H 2.979158 3.861568 2.980566 4.484821 5.566112 23 H 4.231892 5.106107 4.233922 5.913950 6.203185 16 17 18 19 20 16 H 0.000000 17 C 2.202075 0.000000 18 H 2.500047 1.087935 0.000000 19 O 5.092456 4.819310 5.626913 0.000000 20 O 5.627458 4.456321 5.091418 2.294915 0.000000 21 C 6.026993 5.251150 6.026211 1.426314 1.426311 22 H 6.442209 5.565812 6.441613 2.070078 2.070080 23 H 6.900214 6.202727 6.899293 2.071988 2.071992 21 22 23 21 C 0.000000 22 H 1.091570 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): 1.7848919 0.7339654 0.7075059 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 607.6529865131 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 -0.000001 -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) = -500.528582628 A.U. after 9 cycles NFock= 9 Conv=0.66D-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= 9.98D-02 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= 2.22D-02 5.60D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.17D-07 9.98D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-10 4.73D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.04D-13 8.32D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000290279 0.000000803 0.000070569 2 6 -0.000288711 -0.000000570 0.000071891 3 6 0.000368376 0.000003729 0.000010693 4 6 0.000373664 -0.000003824 0.000015522 5 1 -0.000018850 0.000001301 0.000012627 6 1 -0.000019080 -0.000001233 0.000012381 7 1 0.000032350 -0.000000155 0.000002481 8 1 0.000031405 0.000000089 0.000001725 9 6 0.000165413 0.000005248 -0.000111797 10 1 -0.000003757 -0.000001323 -0.000010057 11 1 0.000021134 -0.000002429 -0.000024237 12 6 0.000174537 -0.000004779 -0.000106629 13 1 0.000020726 0.000001032 -0.000021781 14 1 -0.000000381 0.000001710 -0.000008690 15 6 0.000522892 0.000005596 0.000115560 16 1 0.000052611 -0.000001922 0.000021886 17 6 0.000517630 -0.000005530 0.000112135 18 1 0.000051852 0.000001683 0.000020829 19 8 -0.000569836 -0.000001104 -0.000024821 20 8 -0.000566711 0.000001868 -0.000022273 21 6 -0.000489310 -0.000000109 -0.000107152 22 1 -0.000052752 0.000000053 -0.000012653 23 1 -0.000032922 -0.000000133 -0.000018207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569836 RMS 0.000170948 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 = 0.000000011 at pt 12 Maximum DWI gradient std dev = 0.006799507 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 11.06703 # 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 -1.349683 0.664902 -1.256862 2 6 0 -1.349499 -0.665058 -1.256580 3 6 0 1.790808 -1.428917 0.323924 4 6 0 1.791582 1.428888 0.324097 5 1 0 -0.875539 -1.393262 -1.893988 6 1 0 -0.875890 1.392980 -1.894542 7 1 0 1.806771 2.517673 0.310600 8 1 0 1.805204 -2.517709 0.310177 9 6 0 1.059961 0.780436 1.475244 10 1 0 1.491224 1.156361 2.414229 11 1 0 0.026327 1.150971 1.465310 12 6 0 1.060976 -0.780205 1.476060 13 1 0 0.027792 -1.152003 1.469105 14 1 0 1.495088 -1.154673 2.414339 15 6 0 2.400470 0.732996 -0.646467 16 1 0 2.914193 1.249814 -1.454291 17 6 0 2.399804 -0.733236 -0.646721 18 1 0 2.912687 -1.250240 -1.454960 19 8 0 -2.035318 1.147505 -0.143980 20 8 0 -2.035030 -1.147401 -0.143541 21 6 0 -2.733881 0.000053 0.335421 22 1 0 -2.743429 0.000266 1.426936 23 1 0 -3.759083 -0.000146 -0.075190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329960 0.000000 3 C 4.092145 3.597639 0.000000 4 C 3.598701 4.092621 2.857806 0.000000 5 H 2.206079 1.077594 3.468402 4.471909 0.000000 6 H 1.077595 2.206087 4.471686 3.469734 2.786243 7 H 3.981570 4.748460 3.946645 1.088974 5.229762 8 H 4.747414 3.979849 1.088974 3.946646 3.648164 9 C 3.644741 3.918905 2.596328 1.510264 4.452286 10 H 4.667889 4.986192 3.338081 2.129116 5.537407 11 H 3.088670 3.549583 3.327458 2.120314 4.309450 12 C 3.920264 3.645678 1.510264 2.596324 3.934863 13 H 3.553798 3.092476 2.120459 3.329114 3.490645 14 H 4.988115 4.669801 2.128965 3.336437 4.923258 15 C 3.800113 4.048340 2.446879 1.340524 4.099940 16 H 4.308333 4.678129 3.405825 2.110684 4.641255 17 C 4.047927 3.799191 1.340523 2.446877 3.566396 18 H 4.677051 4.306741 2.110680 3.405825 3.816262 19 O 1.393380 2.234639 4.636392 3.865675 3.295924 20 O 2.234643 1.393364 3.864558 4.636692 2.113985 21 C 2.212102 2.212092 4.744987 4.745684 3.219476 22 H 3.096296 3.096281 4.880421 4.880937 4.057027 23 H 2.764751 2.764758 5.744734 5.745559 3.682882 6 7 8 9 10 6 H 0.000000 7 H 3.650241 0.000000 8 H 5.229010 5.035383 0.000000 9 C 3.934232 2.220836 3.576386 0.000000 10 H 4.921862 2.525469 4.245516 1.099545 0.000000 11 H 3.487286 2.524126 4.237682 1.098087 1.745394 12 C 4.453666 3.576382 2.220829 1.560642 2.194439 13 H 4.313664 4.239508 2.523383 2.190830 2.891961 14 H 5.538820 4.243700 2.526170 2.194512 2.311037 15 C 3.567605 2.110339 3.440435 2.510153 3.220842 16 H 3.818252 2.438994 4.305512 3.498666 4.122986 17 C 4.099759 3.440431 2.110343 2.930720 3.710190 18 H 4.640384 4.305510 2.438997 4.017752 4.773144 19 O 2.114000 4.104346 5.328195 3.512461 4.356720 20 O 3.295929 5.329020 4.102560 3.989485 4.927877 21 C 3.219489 5.191970 5.190670 4.037503 4.848712 22 H 4.057039 5.318634 5.317651 3.882883 4.499288 23 H 3.682885 6.121028 6.119470 5.122142 5.924562 11 12 13 14 15 11 H 0.000000 12 C 2.190903 0.000000 13 H 2.302978 1.098067 0.000000 14 H 2.893771 1.099567 1.745403 0.000000 15 C 3.204818 2.930723 3.695736 3.708307 0.000000 16 H 4.107749 4.017754 4.758810 4.770923 1.087930 17 C 3.693820 2.510153 3.206014 3.219660 1.466232 18 H 4.756560 3.498663 4.108823 4.121916 2.202101 19 O 2.615379 3.990944 3.485141 4.930394 4.483361 20 O 3.481394 3.513288 2.618374 4.359419 4.843809 21 C 3.196875 4.038663 3.199892 4.851749 5.278529 22 H 2.999524 3.883947 3.001528 4.502652 5.594246 23 H 4.245885 5.123264 4.248770 5.927647 6.229281 16 17 18 19 20 16 H 0.000000 17 C 2.202102 0.000000 18 H 2.500054 1.087930 0.000000 19 O 5.121039 4.843578 5.652486 0.000000 20 O 5.653274 4.482463 5.119599 2.294906 0.000000 21 C 6.055221 5.277977 6.054124 1.426345 1.426341 22 H 6.470821 5.593829 6.469987 2.070110 2.070113 23 H 6.927981 6.228640 6.926688 2.072004 2.072010 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): 1.7887676 0.7279302 0.7012940 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 606.8320919029 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 -0.000001 -0.000104 Rot= 1.000000 0.000000 0.000070 -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) = -500.528686123 A.U. after 9 cycles NFock= 9 Conv=0.79D-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= 9.96D-02 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= 2.23D-02 5.62D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.53D-10 4.88D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.26D-13 8.52D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.90D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000248899 0.000001040 0.000082810 2 6 -0.000246706 -0.000000781 0.000084677 3 6 0.000329767 0.000005036 -0.000001231 4 6 0.000337142 -0.000005101 0.000005833 5 1 -0.000015398 0.000001662 0.000014435 6 1 -0.000015709 -0.000001570 0.000014074 7 1 0.000029110 -0.000000185 0.000001703 8 1 0.000027784 0.000000094 0.000000604 9 6 0.000131305 0.000005973 -0.000120666 10 1 -0.000007035 -0.000001543 -0.000012262 11 1 0.000019574 -0.000002775 -0.000024790 12 6 0.000144120 -0.000005076 -0.000113411 13 1 0.000018670 0.000000733 -0.000021347 14 1 -0.000002182 0.000001991 -0.000010028 15 6 0.000486274 0.000006755 0.000109021 16 1 0.000048822 -0.000002331 0.000022392 17 6 0.000478822 -0.000006621 0.000104141 18 1 0.000047818 0.000001930 0.000020791 19 8 -0.000518849 -0.000001306 -0.000014462 20 8 -0.000514582 0.000002325 -0.000010777 21 6 -0.000451472 -0.000000132 -0.000100822 22 1 -0.000049731 0.000000070 -0.000013294 23 1 -0.000028642 -0.000000190 -0.000017395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518849 RMS 0.000155840 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 = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.008645209 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 11.33052 # 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 -1.357086 0.664917 -1.254141 2 6 0 -1.356819 -0.665066 -1.253785 3 6 0 1.800810 -1.428949 0.323849 4 6 0 1.801902 1.428908 0.324254 5 1 0 -0.880095 -1.393249 -1.889199 6 1 0 -0.880606 1.392969 -1.889892 7 1 0 1.817566 2.517692 0.311061 8 1 0 1.815344 -2.517742 0.310170 9 6 0 1.063733 0.780430 1.471237 10 1 0 1.489376 1.156646 2.412668 11 1 0 0.029928 1.150434 1.455507 12 6 0 1.065233 -0.780228 1.472358 13 1 0 0.032076 -1.152107 1.460941 14 1 0 1.495055 -1.154401 2.412740 15 6 0 2.415737 0.733021 -0.643192 16 1 0 2.933961 1.249826 -1.448138 17 6 0 2.414784 -0.733255 -0.643645 18 1 0 2.931793 -1.250234 -1.449260 19 8 0 -2.047370 1.147516 -0.144158 20 8 0 -2.046952 -1.147382 -0.143613 21 6 0 -2.747945 0.000049 0.332352 22 1 0 -2.762146 0.000313 1.423805 23 1 0 -3.771368 -0.000224 -0.082666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329983 0.000000 3 C 4.104465 3.611518 0.000000 4 C 3.613062 4.105173 2.857857 0.000000 5 H 2.206097 1.077621 3.476508 4.478509 0.000000 6 H 1.077623 2.206109 4.478154 3.478446 2.786218 7 H 3.995128 4.759770 3.946697 1.088977 5.235836 8 H 4.758225 3.992616 1.088976 3.946698 3.656104 9 C 3.647108 3.921004 2.596370 1.510294 4.449255 10 H 4.667937 4.986215 3.338482 2.129149 5.533752 11 H 3.082487 3.543920 3.327144 2.120653 4.299479 12 C 3.922993 3.648486 1.510294 2.596364 3.931941 13 H 3.550073 3.088037 2.120859 3.329562 3.480466 14 H 4.989053 4.670764 2.128927 3.336078 4.919864 15 C 3.822577 4.069355 2.446920 1.340523 4.115345 16 H 4.335071 4.702700 3.405848 2.110687 4.661266 17 C 4.068734 3.821244 1.340521 2.446917 3.583744 18 H 4.701102 4.332762 2.110681 3.405849 3.839855 19 O 1.393362 2.234634 4.654642 3.887864 3.295935 20 O 2.234640 1.393338 3.886267 4.655088 2.114019 21 C 2.212125 2.212112 4.767943 4.768943 3.219539 22 H 3.096335 3.096314 4.906451 4.907181 4.057108 23 H 2.764692 2.764703 5.766774 5.767958 3.682871 6 7 8 9 10 6 H 0.000000 7 H 3.659144 0.000000 8 H 5.234700 5.035435 0.000000 9 C 3.931011 2.220890 3.576442 0.000000 10 H 4.917793 2.525254 4.245926 1.099547 0.000000 11 H 3.475570 2.524836 4.237337 1.098136 1.745332 12 C 4.451270 3.576436 2.220879 1.560659 2.194439 13 H 4.305634 4.240003 2.523743 2.190689 2.891340 14 H 5.535838 4.243270 2.526279 2.194547 2.311055 15 C 3.585481 2.110322 3.440470 2.510174 3.221162 16 H 3.842729 2.438976 4.305522 3.498691 4.123267 17 C 4.115041 3.440464 2.110328 2.930752 3.710682 18 H 4.659943 4.305520 2.438981 4.017779 4.773692 19 O 2.114042 4.125813 5.344258 3.524658 4.364174 20 O 3.295942 5.345465 4.123244 4.000070 4.934444 21 C 3.219557 5.213720 5.211850 4.054004 4.860075 22 H 4.057126 5.343141 5.341741 3.904892 4.515572 23 H 3.682873 6.142565 6.140323 5.138311 5.936368 11 12 13 14 15 11 H 0.000000 12 C 2.190798 0.000000 13 H 2.302549 1.098106 0.000000 14 H 2.893987 1.099578 1.745346 0.000000 15 C 3.204817 2.930757 3.696339 3.707930 0.000000 16 H 4.107851 4.017781 4.759513 4.770445 1.087926 17 C 3.693543 2.510173 3.206559 3.219435 1.466277 18 H 4.756227 3.498686 4.109411 4.121704 2.202127 19 O 2.621851 4.002202 3.491233 4.938150 4.510008 20 O 3.485768 3.525884 2.626209 4.368158 4.868377 21 C 3.209587 4.055709 3.213984 4.864548 5.305898 22 H 3.019845 3.906460 3.022768 4.520521 5.623150 23 H 4.259090 5.139963 4.263302 5.940908 6.255566 16 17 18 19 20 16 H 0.000000 17 C 2.202128 0.000000 18 H 2.500062 1.087925 0.000000 19 O 5.150194 4.868019 5.678430 0.000000 20 O 5.679603 4.508727 5.148126 2.294898 0.000000 21 C 6.084090 5.305100 6.082498 1.426376 1.426370 22 H 6.500383 5.622551 6.499178 2.070142 2.070146 23 H 6.956190 6.254639 6.954313 2.072018 2.072027 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): 1.7930754 0.7221008 0.6952278 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 606.0482178728 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 -0.000001 -0.000122 Rot= 1.000000 0.000000 0.000077 -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) = -500.528780606 A.U. after 9 cycles NFock= 9 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=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= 9.95D-02 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= 2.23D-02 5.64D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.45D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.86D-10 5.03D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.49D-13 8.72D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.04D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000213651 0.000001288 0.000090742 2 6 -0.000210501 -0.000001046 0.000093485 3 6 0.000293850 0.000006285 -0.000011528 4 6 0.000304411 -0.000006268 -0.000000902 5 1 -0.000012644 0.000002046 0.000015816 6 1 -0.000013070 -0.000001904 0.000015265 7 1 0.000026278 -0.000000218 0.000001232 8 1 0.000024369 0.000000099 -0.000000412 9 6 0.000101930 0.000006825 -0.000126173 10 1 -0.000010088 -0.000001756 -0.000014480 11 1 0.000018686 -0.000003351 -0.000025189 12 6 0.000120434 -0.000005173 -0.000115712 13 1 0.000016884 0.000000285 -0.000020222 14 1 -0.000002919 0.000002263 -0.000010778 15 6 0.000450241 0.000007927 0.000103293 16 1 0.000044907 -0.000002790 0.000022956 17 6 0.000439391 -0.000007679 0.000096152 18 1 0.000043554 0.000002110 0.000020466 19 8 -0.000471209 -0.000001488 -0.000007191 20 8 -0.000465204 0.000002898 -0.000001707 21 6 -0.000414619 -0.000000174 -0.000094744 22 1 -0.000046551 0.000000098 -0.000014017 23 1 -0.000024478 -0.000000276 -0.000016352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471209 RMS 0.000141831 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 = 0.000000010 at pt 10 Maximum DWI gradient std dev = 0.010848661 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 11.59402 # 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 -1.364042 0.664930 -1.250977 2 6 0 -1.363642 -0.665075 -1.250497 3 6 0 1.810518 -1.428980 0.323472 4 6 0 1.812125 1.428923 0.324261 5 1 0 -0.883889 -1.393233 -1.883700 6 1 0 -0.884655 1.392947 -1.884622 7 1 0 1.828324 2.517706 0.311423 8 1 0 1.825039 -2.517776 0.309761 9 6 0 1.066892 0.780413 1.466690 10 1 0 1.486311 1.157080 2.410731 11 1 0 0.032907 1.149724 1.444564 12 6 0 1.069172 -0.780258 1.468305 13 1 0 0.036142 -1.152426 1.452646 14 1 0 1.494919 -1.153937 2.410753 15 6 0 2.431255 0.733049 -0.639816 16 1 0 2.954332 1.249847 -1.441616 17 6 0 2.429836 -0.733270 -0.640597 18 1 0 2.951092 -1.250222 -1.443480 19 8 0 -2.059383 1.147537 -0.144176 20 8 0 -2.058760 -1.147354 -0.143458 21 6 0 -2.762092 0.000044 0.329210 22 1 0 -2.781342 0.000391 1.420577 23 1 0 -3.783563 -0.000348 -0.090577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330004 0.000000 3 C 4.115966 3.624393 0.000000 4 C 3.626720 4.117060 2.857903 0.000000 5 H 2.206110 1.077647 3.483205 4.484211 0.000000 6 H 1.077649 2.206127 4.483627 3.486127 2.786181 7 H 4.008126 4.770569 3.946744 1.088979 5.241193 8 H 4.768203 4.004322 1.088979 3.946746 3.662534 9 C 3.648081 3.921739 2.596409 1.510325 4.444704 10 H 4.666351 4.984684 3.339081 2.129181 5.528479 11 H 3.074481 3.536552 3.326629 2.121002 4.287713 12 C 3.924741 3.650170 1.510323 2.596401 3.927610 13 H 3.545824 3.082838 2.121302 3.330274 3.469243 14 H 4.989008 4.670665 2.128847 3.335451 4.915111 15 C 3.844794 4.090101 2.446959 1.340524 4.130194 16 H 4.361976 4.727404 3.405872 2.110693 4.681159 17 C 4.089137 3.842799 1.340521 2.446956 3.600226 18 H 4.724960 4.358505 2.110684 3.405872 3.862813 19 O 1.393347 2.234628 4.672608 3.909883 3.295943 20 O 2.234637 1.393312 3.907512 4.673298 2.114053 21 C 2.212150 2.212131 4.790710 4.792200 3.219602 22 H 3.096377 3.096346 4.932740 4.933818 4.057187 23 H 2.764634 2.764651 5.788452 5.790219 3.682870 6 7 8 9 10 6 H 0.000000 7 H 3.667145 0.000000 8 H 5.239420 5.035483 0.000000 9 C 3.926198 2.220947 3.576496 0.000000 10 H 4.911942 2.524950 4.246572 1.099547 0.000000 11 H 3.461872 2.525650 4.236753 1.098183 1.745256 12 C 4.447739 3.576486 2.220930 1.560673 2.194413 13 H 4.296993 4.240775 2.523989 2.190550 2.890456 14 H 5.531658 4.242559 2.526500 2.194578 2.311032 15 C 3.602814 2.110303 3.440503 2.510199 3.221577 16 H 3.867113 2.438956 4.305532 3.498720 4.123624 17 C 4.129679 3.440494 2.110313 2.930786 3.711369 18 H 4.679092 4.305528 2.438964 4.017807 4.774477 19 O 2.114087 4.147192 5.359974 3.535996 4.370308 20 O 3.295953 5.361810 4.143352 4.009809 4.939821 21 C 3.219628 5.235538 5.232740 4.069884 4.870359 22 H 4.057213 5.368065 5.365988 3.926763 4.531137 23 H 3.682871 6.164047 6.160693 5.153794 5.947080 11 12 13 14 15 11 H 0.000000 12 C 2.190717 0.000000 13 H 2.302166 1.098137 0.000000 14 H 2.894452 1.099593 1.745280 0.000000 15 C 3.204736 2.930793 3.697293 3.707211 0.000000 16 H 4.107894 4.017810 4.760620 4.769571 1.087921 17 C 3.693079 2.510196 3.207355 3.218970 1.466320 18 H 4.755665 3.498712 4.110236 4.121265 2.202151 19 O 2.627124 4.013023 3.497270 4.945454 4.536881 20 O 3.489047 3.537867 2.633665 4.376377 4.893110 21 C 3.221459 4.072468 3.228065 4.877154 5.333589 22 H 3.039990 3.929141 3.044377 4.538649 5.652715 23 H 4.271390 5.156299 4.277730 5.953973 6.281999 16 17 18 19 20 16 H 0.000000 17 C 2.202153 0.000000 18 H 2.500071 1.087920 0.000000 19 O 5.179880 4.892541 5.704586 0.000000 20 O 5.706390 4.534987 5.176800 2.294891 0.000000 21 C 6.113538 5.332391 6.111143 1.426407 1.426398 22 H 6.530793 5.651821 6.528986 2.070174 2.070181 23 H 6.984807 6.280607 6.981985 2.072030 2.072043 21 22 23 21 C 0.000000 22 H 1.091537 0.000000 23 H 1.104367 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): 1.7977779 0.7164664 0.6893063 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 605.2990277740 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 -0.000002 -0.000137 Rot= 1.000000 0.000001 0.000082 -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) = -500.528866676 A.U. after 10 cycles NFock= 10 Conv=0.27D-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= 9.94D-02 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= 2.23D-02 5.67D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.60D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-09 5.17D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.75D-13 8.92D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.20D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000184198 0.000001525 0.000094453 2 6 -0.000179502 -0.000001334 0.000098581 3 6 0.000259941 0.000007403 -0.000020781 4 6 0.000275542 -0.000007211 -0.000004284 5 1 -0.000010510 0.000002419 0.000016773 6 1 -0.000011121 -0.000002216 0.000015909 7 1 0.000023901 -0.000000272 0.000001126 8 1 0.000021063 0.000000103 -0.000001412 9 6 0.000075864 0.000007952 -0.000128998 10 1 -0.000013315 -0.000002014 -0.000017043 11 1 0.000018695 -0.000004343 -0.000025673 12 6 0.000103443 -0.000004905 -0.000113414 13 1 0.000015227 -0.000000421 -0.000018271 14 1 -0.000002379 0.000002548 -0.000010777 15 6 0.000415388 0.000009010 0.000098495 16 1 0.000040944 -0.000003343 0.000023695 17 6 0.000399096 -0.000008544 0.000087694 18 1 0.000039084 0.000002168 0.000019701 19 8 -0.000426839 -0.000001605 -0.000002942 20 8 -0.000418140 0.000003578 0.000005552 21 6 -0.000378517 -0.000000212 -0.000088550 22 1 -0.000043182 0.000000138 -0.000014746 23 1 -0.000020485 -0.000000425 -0.000015088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426839 RMS 0.000128726 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 = 0.000000009 at pt 10 Maximum DWI gradient std dev = 0.013606225 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 11.85753 # OF POINTS ALONG THE PATH = 69 # 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 -1.370636 0.664937 -1.247461 2 6 0 -1.370015 -0.665087 -1.246771 3 6 0 1.819860 -1.429013 0.322768 4 6 0 1.822338 1.428932 0.324210 5 1 0 -0.887001 -1.393223 -1.877556 6 1 0 -0.888189 1.392910 -1.878874 7 1 0 1.839216 2.517713 0.311839 8 1 0 1.834138 -2.517813 0.308863 9 6 0 1.069395 0.780380 1.461591 10 1 0 1.481704 1.157792 2.408459 11 1 0 0.035180 1.148686 1.432197 12 6 0 1.072976 -0.780300 1.464039 13 1 0 0.040216 -1.153104 1.444720 14 1 0 1.495221 -1.153146 2.408414 15 6 0 2.447036 0.733083 -0.636289 16 1 0 2.975361 1.249880 -1.434637 17 6 0 2.444832 -0.733276 -0.637628 18 1 0 2.970316 -1.250195 -1.437765 19 8 0 -2.071370 1.147573 -0.144092 20 8 0 -2.070410 -1.147310 -0.143074 21 6 0 -2.776273 0.000037 0.326009 22 1 0 -2.800905 0.000528 1.417259 23 1 0 -3.795641 -0.000552 -0.098849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330024 0.000000 3 C 4.126683 3.636253 0.000000 4 C 3.639907 4.128440 2.857946 0.000000 5 H 2.206115 1.077671 3.488524 4.489193 0.000000 6 H 1.077675 2.206142 4.488207 3.493112 2.786133 7 H 4.020865 4.781072 3.946789 1.088983 5.246059 8 H 4.777302 4.014871 1.088983 3.946792 3.667387 9 C 3.647745 3.921137 2.596447 1.510357 4.438686 10 H 4.663100 4.981555 3.340062 2.129235 5.521627 11 H 3.064457 3.527210 3.325725 2.121346 4.273895 12 C 3.925835 3.651023 1.510353 2.596432 3.922173 13 H 3.541697 3.077505 2.121801 3.331428 3.457587 14 H 4.988385 4.669921 2.128712 3.334372 4.909395 15 C 3.866885 4.110651 2.446998 1.340527 4.144602 16 H 4.389178 4.752334 3.405895 2.110702 4.701064 17 C 4.109099 3.863776 1.340522 2.446993 3.615807 18 H 4.748453 4.383754 2.110687 3.405896 3.884940 19 O 1.393338 2.234622 4.690248 3.931849 3.295948 20 O 2.234635 1.393284 3.928176 4.691361 2.114086 21 C 2.212175 2.212146 4.813173 4.815493 3.219662 22 H 3.096425 3.096376 4.959130 4.960794 4.057263 23 H 2.764568 2.764596 5.809657 5.812409 3.682868 6 7 8 9 10 6 H 0.000000 7 H 3.674663 0.000000 8 H 5.243187 5.035530 0.000000 9 C 3.919953 2.221009 3.576548 0.000000 10 H 4.904375 2.524483 4.247656 1.099544 0.000000 11 H 3.446077 2.526655 4.235722 1.098232 1.745166 12 C 4.443430 3.576532 2.220980 1.560686 2.194354 13 H 4.288403 4.242019 2.524036 2.190401 2.889104 14 H 5.526652 4.241364 2.526914 2.194613 2.310977 15 C 3.619822 2.110284 3.440536 2.510226 3.222225 16 H 3.891634 2.438935 4.305542 3.498753 4.124182 17 C 4.143716 3.440522 2.110300 2.930819 3.712465 18 H 4.697726 4.305535 2.438948 4.017835 4.775751 19 O 2.114137 4.168674 5.375241 3.546470 4.374924 20 O 3.295962 5.378152 4.162694 4.018621 4.943818 21 C 3.219700 5.257531 5.253166 4.085051 4.879279 22 H 4.057303 5.393413 5.390196 3.948336 4.545600 23 H 3.682866 6.185624 6.180392 5.168501 5.956402 11 12 13 14 15 11 H 0.000000 12 C 2.190667 0.000000 13 H 2.301830 1.098157 0.000000 14 H 2.895367 1.099614 1.745207 0.000000 15 C 3.204436 2.930828 3.698796 3.705946 0.000000 16 H 4.107754 4.017838 4.762364 4.768060 1.087918 17 C 3.692205 2.510220 3.208521 3.218140 1.466361 18 H 4.754611 3.498738 4.111403 4.120487 2.202175 19 O 2.631015 4.023642 3.503746 4.952693 4.563996 20 O 3.490929 3.549420 2.641186 4.384502 4.917974 21 C 3.232230 4.089102 3.242508 4.889980 5.361561 22 H 3.059717 3.952067 3.066527 4.557418 5.682833 23 H 4.282527 5.172432 4.292409 5.967249 6.308572 16 17 18 19 20 16 H 0.000000 17 C 2.202179 0.000000 18 H 2.500082 1.087914 0.000000 19 O 5.210131 4.917037 5.730748 0.000000 20 O 5.733625 4.561077 5.205356 2.294884 0.000000 21 C 6.143555 5.359691 6.139809 1.426437 1.426424 22 H 6.561969 5.681443 6.559151 2.070206 2.070216 23 H 7.013870 6.306399 7.009456 2.072039 2.072059 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): 1.8028281 0.7110131 0.6835257 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 604.5814405174 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 -0.000003 -0.000150 Rot= 1.000000 0.000001 0.000085 -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) = -500.528944838 A.U. after 10 cycles NFock= 10 Conv=0.27D-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= 9.92D-02 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= 2.24D-02 5.69D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.75D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-09 5.32D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.02D-13 9.12D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.36D-16 2.39D-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 -0.000160222 0.000001572 0.000093864 2 6 -0.000153087 -0.000001762 0.000100549 3 6 0.000227034 0.000008548 -0.000030044 4 6 0.000250908 -0.000007949 -0.000003458 5 1 -0.000008913 0.000002823 0.000017352 6 1 -0.000009780 -0.000002408 0.000015899 7 1 0.000022083 -0.000000359 0.000001500 8 1 0.000017716 0.000000175 -0.000002568 9 6 0.000051235 0.000009680 -0.000130134 10 1 -0.000017508 -0.000002478 -0.000020736 11 1 0.000020109 -0.000006100 -0.000026593 12 6 0.000093899 -0.000004096 -0.000106115 13 1 0.000013510 -0.000001551 -0.000015154 14 1 -0.000000212 0.000002972 -0.000009840 15 6 0.000382570 0.000009997 0.000095205 16 1 0.000037045 -0.000004082 0.000024805 17 6 0.000357133 -0.000009202 0.000078345 18 1 0.000034433 0.000002013 0.000018173 19 8 -0.000385901 -0.000001430 -0.000001752 20 8 -0.000372686 0.000004453 0.000011695 21 6 -0.000343025 -0.000000391 -0.000082134 22 1 -0.000039606 0.000000222 -0.000015280 23 1 -0.000016736 -0.000000646 -0.000013582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385901 RMS 0.000116393 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 = 0.000000013 at pt 8 Maximum DWI gradient std dev = 0.017680584 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 12.12103 # 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 -1.376981 0.664930 -1.243725 2 6 0 -1.375978 -0.665110 -1.242657 3 6 0 1.828686 -1.429049 0.321653 4 6 0 1.832698 1.428935 0.324262 5 1 0 -0.889502 -1.393233 -1.870830 6 1 0 -0.891419 1.392843 -1.872858 7 1 0 1.850565 2.517712 0.312594 8 1 0 1.842329 -2.517855 0.307275 9 6 0 1.071093 0.780318 1.455870 10 1 0 1.474823 1.159037 2.405898 11 1 0 0.036531 1.147017 1.417759 12 6 0 1.076941 -0.780363 1.459782 13 1 0 0.044677 -1.154428 1.438066 14 1 0 1.496932 -1.151763 2.405769 15 6 0 2.463144 0.733131 -0.632512 16 1 0 2.997230 1.249939 -1.427006 17 6 0 2.459560 -0.733265 -0.634843 18 1 0 2.989017 -1.250136 -1.432378 19 8 0 -2.083360 1.147636 -0.143993 20 8 0 -2.081819 -1.147239 -0.142437 21 6 0 -2.790419 0.000027 0.322774 22 1 0 -2.820673 0.000774 1.413875 23 1 0 -3.807563 -0.000906 -0.107367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330041 0.000000 3 C 4.136600 3.646990 0.000000 4 C 3.652989 4.139548 2.857988 0.000000 5 H 2.206113 1.077694 3.492392 4.493710 0.000000 6 H 1.077699 2.206155 4.491984 3.499921 2.786078 7 H 4.033854 4.791632 3.946832 1.088986 5.250790 8 H 4.785361 4.023985 1.088986 3.946838 3.670397 9 C 3.646120 3.919115 2.596478 1.510392 4.431161 10 H 4.657970 4.976599 3.341779 2.129350 5.513122 11 H 3.051872 3.515224 3.324062 2.121658 4.257373 12 C 3.926775 3.651476 1.510382 2.596453 3.916055 13 H 3.538811 3.073105 2.122377 3.333368 3.446522 14 H 4.987842 4.669204 2.128495 3.332478 4.903333 15 C 3.889060 4.131127 2.447037 1.340530 4.158736 16 H 4.416962 4.777693 3.405918 2.110714 4.721231 17 C 4.128528 3.883998 1.340522 2.447028 3.630349 18 H 4.771270 4.408111 2.110688 3.405918 3.905845 19 O 1.393337 2.234614 4.707466 3.953973 3.295949 20 O 2.234634 1.393249 3.948018 4.709344 2.114113 21 C 2.212198 2.212153 4.835120 4.838903 3.219714 22 H 3.096480 3.096402 4.985367 4.988062 4.057335 23 H 2.764485 2.764535 5.830176 5.834663 3.682860 6 7 8 9 10 6 H 0.000000 7 H 3.682391 0.000000 8 H 5.245943 5.035576 0.000000 9 C 3.912425 2.221080 3.576593 0.000000 10 H 4.895050 2.523708 4.249566 1.099536 0.000000 11 H 3.427781 2.528026 4.233836 1.098289 1.745064 12 C 4.438891 3.576567 2.221029 1.560696 2.194246 13 H 4.281014 4.244117 2.523722 2.190225 2.886890 14 H 5.521403 4.239279 2.527683 2.194672 2.310906 15 C 3.636862 2.110262 3.440570 2.510253 3.223369 16 H 3.916733 2.438913 4.305554 3.498789 4.125184 17 C 4.157172 3.440547 2.110289 2.930846 3.714380 18 H 4.715628 4.305541 2.438934 4.017855 4.777998 19 O 2.114196 4.190626 5.389852 3.555989 4.377527 20 O 3.295970 5.394679 4.180881 4.026278 4.945970 21 C 3.219772 5.279921 5.272791 4.099272 4.886205 22 H 4.057399 5.419249 5.414023 3.969294 4.558176 23 H 3.682851 6.207593 6.199051 5.182210 5.963688 11 12 13 14 15 11 H 0.000000 12 C 2.190665 0.000000 13 H 2.301549 1.098165 0.000000 14 H 2.897124 1.099646 1.745136 0.000000 15 C 3.203649 2.930856 3.701237 3.703720 0.000000 16 H 4.107192 4.017858 4.765206 4.765420 1.087915 17 C 3.690489 2.510240 3.210294 3.216693 1.466403 18 H 4.752558 3.498759 4.113120 4.119147 2.202199 19 O 2.633061 4.034449 3.511546 4.960546 4.591423 20 O 3.490735 3.560825 2.649534 4.393272 4.942939 21 C 3.241331 4.105883 3.257977 4.903761 5.389799 22 H 3.078555 3.975385 3.089549 4.577545 5.713385 23 H 4.291945 5.188631 4.307984 5.981471 6.335325 16 17 18 19 20 16 H 0.000000 17 C 2.202206 0.000000 18 H 2.500094 1.087908 0.000000 19 O 5.241087 4.941341 5.756585 0.000000 20 O 5.761364 4.586716 5.233347 2.294876 0.000000 21 C 6.174212 5.386745 6.168091 1.426467 1.426448 22 H 6.593862 5.711123 6.589267 2.070235 2.070253 23 H 7.043527 6.331778 7.036316 2.072044 2.072076 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): 1.8081636 0.7057293 0.6778865 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 603.8924429382 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= 0.000271 -0.000006 -0.000160 Rot= 1.000000 0.000003 0.000087 -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) = -500.529015585 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= 9.90D-02 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= 2.24D-02 5.71D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.90D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-09 5.46D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.31D-13 9.32D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.53D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000141635 0.000001349 0.000088805 2 6 -0.000130231 -0.000002217 0.000099875 3 6 0.000193207 0.000009551 -0.000040938 4 6 0.000231262 -0.000008133 0.000003666 5 1 -0.000007690 0.000003192 0.000017623 6 1 -0.000009016 -0.000002475 0.000015132 7 1 0.000021047 -0.000000617 0.000002637 8 1 0.000014041 0.000000382 -0.000004155 9 6 0.000024324 0.000012816 -0.000130701 10 1 -0.000024206 -0.000003689 -0.000027526 11 1 0.000024737 -0.000009614 -0.000028574 12 6 0.000093158 -0.000002266 -0.000092025 13 1 0.000012034 -0.000003219 -0.000010171 14 1 0.000004286 0.000003912 -0.000007941 15 6 0.000353696 0.000010602 0.000094132 16 1 0.000033278 -0.000005294 0.000026902 17 6 0.000312345 -0.000009138 0.000066596 18 1 0.000029508 0.000001523 0.000015460 19 8 -0.000348853 -0.000000931 -0.000004304 20 8 -0.000328045 0.000005578 0.000018139 21 6 -0.000308083 -0.000000599 -0.000075157 22 1 -0.000035835 0.000000348 -0.000015558 23 1 -0.000013329 -0.000001063 -0.000011916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353696 RMS 0.000104837 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 = 0.000000015 at pt 8 Maximum DWI gradient std dev = 0.025378795 at pt 52 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26346 NET REACTION COORDINATE UP TO THIS POINT = 12.38449 # 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 -1.383215 0.664892 -1.239985 2 6 0 -1.381522 -0.665162 -1.238210 3 6 0 1.836635 -1.429090 0.319933 4 6 0 1.843467 1.428928 0.324711 5 1 0 -0.891412 -1.393299 -1.863571 6 1 0 -0.894648 1.392714 -1.866932 7 1 0 1.862962 2.517693 0.314231 8 1 0 1.848926 -2.517902 0.304559 9 6 0 1.071617 0.780195 1.449345 10 1 0 1.464111 1.161313 2.403099 11 1 0 0.036462 1.144107 1.399906 12 6 0 1.081589 -0.780458 1.455945 13 1 0 0.050217 -1.156960 1.434450 14 1 0 1.501916 -1.149242 2.402875 15 6 0 2.479692 0.733207 -0.628296 16 1 0 3.020326 1.250045 -1.418329 17 6 0 2.473580 -0.733220 -0.632468 18 1 0 3.006310 -1.250011 -1.427863 19 8 0 -2.095372 1.147749 -0.144035 20 8 0 -2.092786 -1.147114 -0.141471 21 6 0 -2.804373 0.000015 0.319557 22 1 0 -2.840344 0.001241 1.410478 23 1 0 -3.819229 -0.001547 -0.115939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330056 0.000000 3 C 4.145545 3.656218 0.000000 4 C 3.666538 4.150721 2.858030 0.000000 5 H 2.206101 1.077715 3.494454 4.498123 0.000000 6 H 1.077723 2.206172 4.494982 3.507404 2.786017 7 H 4.047978 4.802845 3.946875 1.088990 5.255973 8 H 4.791924 4.030952 1.088991 3.946886 3.670827 9 C 3.643075 3.915342 2.596491 1.510433 4.421874 10 H 4.650351 4.969182 3.344927 2.129606 5.502636 11 H 3.035483 3.499112 3.320889 2.121894 4.236704 12 C 3.928402 3.652216 1.510411 2.596446 3.909923 13 H 3.539276 3.071621 2.123085 3.336777 3.437945 14 H 4.988536 4.669695 2.128144 3.329020 4.897973 15 C 3.911635 4.151675 2.447077 1.340535 4.172802 16 H 4.445828 4.803824 3.405942 2.110732 4.742067 17 C 4.147127 3.902995 1.340523 2.447063 3.643417 18 H 4.792712 4.430698 2.110687 3.405941 3.924615 19 O 1.393350 2.234602 4.723986 3.976586 3.295945 20 O 2.234634 1.393201 3.966454 4.727304 2.114128 21 C 2.212222 2.212149 4.856058 4.862534 3.219751 22 H 3.096548 3.096417 5.010915 5.015502 4.057397 23 H 2.764377 2.764469 5.849500 5.857179 3.682839 6 7 8 9 10 6 H 0.000000 7 H 3.691539 0.000000 8 H 5.247427 5.035624 0.000000 9 C 3.903725 2.221173 3.576618 0.000000 10 H 4.883693 2.522344 4.253066 1.099522 0.000000 11 H 3.406025 2.530125 4.230263 1.098372 1.744957 12 C 4.435054 3.576571 2.221082 1.560700 2.194060 13 H 4.277001 4.247825 2.522730 2.189989 2.883013 14 H 5.516911 4.235469 2.529145 2.194790 2.310863 15 C 3.654496 2.110238 3.440610 2.510275 3.225529 16 H 3.943174 2.438890 4.305573 3.498826 4.127104 17 C 4.169947 3.440570 2.110286 2.930848 3.717922 18 H 4.732256 4.305546 2.438929 4.017848 4.782167 19 O 2.114266 4.213688 5.403307 3.564236 4.376985 20 O 3.295979 5.411693 4.197034 4.032203 4.945219 21 C 3.219845 5.303089 5.290872 4.111983 4.889756 22 H 4.057505 5.445675 5.436762 3.988949 4.567209 23 H 3.682814 6.230483 6.215853 5.194382 5.967535 11 12 13 14 15 11 H 0.000000 12 C 2.190750 0.000000 13 H 2.301368 1.098155 0.000000 14 H 2.900509 1.099705 1.745089 0.000000 15 C 3.201846 2.930859 3.705402 3.699683 0.000000 16 H 4.105742 4.017847 4.770070 4.760646 1.087915 17 C 3.687064 2.510246 3.213159 3.214111 1.466445 18 H 4.748481 3.498768 4.115820 4.116783 2.202223 19 O 2.632202 4.046110 3.522337 4.970252 4.619261 20 O 3.487009 3.572511 2.660091 4.404042 4.967913 21 C 3.247529 4.123254 3.275708 4.919871 5.418242 22 H 3.095524 3.999335 3.114056 4.600401 5.744141 23 H 4.298449 5.205338 4.325656 5.998017 6.362293 16 17 18 19 20 16 H 0.000000 17 C 2.202237 0.000000 18 H 2.500114 1.087901 0.000000 19 O 5.273012 4.965071 5.781404 0.000000 20 O 5.789702 4.611299 5.259864 2.294866 0.000000 21 C 6.205639 5.413019 6.195166 1.426498 1.426467 22 H 6.626395 5.740283 6.618547 2.070260 2.070291 23 H 7.074052 6.356224 7.061712 2.072041 2.072095 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): 1.8136809 0.7006284 0.6724180 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 603.2320490427 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= 0.000263 -0.000011 -0.000167 Rot= 1.000000 0.000006 0.000086 -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) = -500.529079691 A.U. after 10 cycles NFock= 10 Conv=0.30D-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= 9.89D-02 1.34D-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= 2.24D-02 5.73D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.03D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-09 5.61D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.61D-13 9.52D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.69D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000128797 0.000000377 0.000078402 2 6 -0.000109766 -0.000002774 0.000097634 3 6 0.000154692 0.000010296 -0.000056009 4 6 0.000218148 -0.000007210 0.000021932 5 1 -0.000006641 0.000003570 0.000017761 6 1 -0.000008781 -0.000002307 0.000013325 7 1 0.000021262 -0.000001444 0.000005101 8 1 0.000009503 0.000001167 -0.000006733 9 6 -0.000011919 0.000019256 -0.000131757 10 1 -0.000036976 -0.000007467 -0.000042849 11 1 0.000037760 -0.000017496 -0.000032659 12 6 0.000104297 0.000000905 -0.000066473 13 1 0.000013233 -0.000004861 -0.000001779 14 1 0.000011783 0.000006961 -0.000006723 15 6 0.000332409 0.000010028 0.000097114 16 1 0.000029750 -0.000007618 0.000031156 17 6 0.000262102 -0.000007274 0.000050049 18 1 0.000024088 0.000000586 0.000010690 19 8 -0.000317129 0.000000204 -0.000012134 20 8 -0.000282774 0.000007293 0.000027041 21 6 -0.000273876 -0.000000943 -0.000067555 22 1 -0.000031924 0.000000581 -0.000015351 23 1 -0.000010443 -0.000001829 -0.000010181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332409 RMS 0.000094557 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 = 0.000000025 at pt 7 Maximum DWI gradient std dev = 0.044452176 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26326 NET REACTION COORDINATE UP TO THIS POINT = 12.64775 # 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 -1.389441 0.664781 -1.236659 2 6 0 -1.386480 -0.665282 -1.233539 3 6 0 1.842878 -1.429131 0.317237 4 6 0 1.854965 1.428905 0.326108 5 1 0 -0.892629 -1.393495 -1.855893 6 1 0 -0.898290 1.392452 -1.861799 7 1 0 1.877329 2.517639 0.317764 8 1 0 1.852481 -2.517947 0.299883 9 6 0 1.070203 0.779946 1.441713 10 1 0 1.446666 1.165499 2.400118 11 1 0 0.034015 1.138795 1.376255 12 6 0 1.087797 -0.780595 1.453326 13 1 0 0.058045 -1.161712 1.437254 14 1 0 1.513598 -1.144528 2.399833 15 6 0 2.496685 0.733336 -0.623334 16 1 0 3.045102 1.250235 -1.407952 17 6 0 2.485866 -0.733096 -0.630974 18 1 0 3.020293 -1.249738 -1.425317 19 8 0 -2.107264 1.147956 -0.144503 20 8 0 -2.102766 -1.146890 -0.140016 21 6 0 -2.817664 0.000002 0.316494 22 1 0 -2.859141 0.002135 1.407211 23 1 0 -3.830286 -0.002727 -0.124149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330070 0.000000 3 C 4.152944 3.662939 0.000000 4 C 3.681345 4.162342 2.858076 0.000000 5 H 2.206076 1.077732 3.493817 4.502926 0.000000 6 H 1.077746 2.206199 4.497058 3.516914 2.785959 7 H 4.064616 4.815597 3.946920 1.088995 5.262548 8 H 4.795913 4.034182 1.088997 3.946940 3.667069 9 C 3.638240 3.909086 2.596439 1.510488 4.410302 10 H 4.639005 4.958018 3.350743 2.130166 5.489479 11 H 3.013011 3.476137 3.314777 2.121988 4.209268 12 C 3.932155 3.654393 1.510445 2.596355 3.904954 13 H 3.546985 3.076724 2.124048 3.342883 3.435451 14 H 4.992525 4.673492 2.127588 3.322563 4.895214 15 C 3.934824 4.172224 2.447121 1.340545 4.186891 16 H 4.476302 4.830999 3.405968 2.110761 4.763998 17 C 4.164003 3.919535 1.340523 2.447099 3.653872 18 H 4.811105 4.449496 2.110683 3.405967 3.939164 19 O 1.393389 2.234583 4.739008 3.999959 3.295932 20 O 2.234638 1.393128 3.982066 4.745064 2.114115 21 C 2.212247 2.212124 4.874738 4.886238 3.219761 22 H 3.096637 3.096407 5.034436 5.042545 4.057438 23 H 2.764230 2.764401 5.866365 5.879999 3.682798 6 7 8 9 10 6 H 0.000000 7 H 3.704133 0.000000 8 H 5.246984 5.035679 0.000000 9 C 3.894011 2.221327 3.576567 0.000000 10 H 4.869730 2.519912 4.259512 1.099507 0.000000 11 H 3.379131 2.533657 4.223406 1.098519 1.744876 12 C 4.433591 3.576480 2.221163 1.560683 2.193737 13 H 4.280430 4.254489 2.520514 2.189640 2.875985 14 H 5.514978 4.228330 2.531978 2.195038 2.310996 15 C 3.673429 2.110214 3.440665 2.510268 3.229639 16 H 3.971970 2.438873 4.305606 3.498856 4.130808 17 C 4.181555 3.440596 2.110300 2.930773 3.724529 18 H 4.746259 4.305558 2.438946 4.017752 4.789951 19 O 2.114357 4.238715 5.414417 3.570408 4.371021 20 O 3.295992 5.429502 4.209192 4.035134 4.939423 21 C 3.219919 5.327425 5.305714 4.121886 4.887165 22 H 4.057628 5.472550 5.456774 4.005737 4.569382 23 H 3.682737 6.254950 6.228963 5.203777 5.965141 11 12 13 14 15 11 H 0.000000 12 C 2.190994 0.000000 13 H 2.301441 1.098135 0.000000 14 H 2.906964 1.099831 1.745133 0.000000 15 C 3.198046 2.930780 3.712708 3.692205 0.000000 16 H 4.102545 4.017739 4.778619 4.751802 1.087920 17 C 3.680288 2.510211 3.218011 3.209419 1.466492 18 H 4.740438 3.498746 4.120313 4.112539 2.202255 19 O 2.626378 4.059653 3.539079 4.983951 4.647315 20 O 3.476963 3.585053 2.675277 4.419155 4.992374 21 C 3.248387 4.141781 3.297785 4.940656 5.446408 22 H 3.108586 4.024067 3.140926 4.628281 5.774309 23 H 4.299664 5.223127 4.347452 6.019243 6.389173 16 17 18 19 20 16 H 0.000000 17 C 2.202281 0.000000 18 H 2.500156 1.087894 0.000000 19 O 5.306001 4.987169 5.803556 0.000000 20 O 5.818455 4.633337 5.282832 2.294855 0.000000 21 C 6.237694 5.437147 6.219124 1.426529 1.426479 22 H 6.659053 5.767484 6.645160 2.070275 2.070332 23 H 7.105563 6.378408 7.083679 2.072026 2.072121 21 22 23 21 C 0.000000 22 H 1.091507 0.000000 23 H 1.104345 1.813342 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): 1.8191418 0.6958270 0.6672644 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 602.6135851853 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= 0.000251 -0.000020 -0.000165 Rot= 1.000000 0.000012 0.000080 -0.000015 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) = -500.529139180 A.U. after 10 cycles NFock= 10 Conv=0.33D-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= 9.87D-02 1.34D-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= 2.24D-02 5.75D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.13D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-09 5.74D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.91D-13 9.70D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.84D-16 2.53D-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 -0.000123316 -0.000002487 0.000060515 2 6 -0.000090377 -0.000003213 0.000095166 3 6 0.000103288 0.000009635 -0.000076632 4 6 0.000213717 -0.000003563 0.000061914 5 1 -0.000005384 0.000003912 0.000017956 6 1 -0.000009093 -0.000001828 0.000009953 7 1 0.000023645 -0.000004265 0.000009931 8 1 0.000003095 0.000003999 -0.000011182 9 6 -0.000072120 0.000032871 -0.000131598 10 1 -0.000063596 -0.000019594 -0.000081163 11 1 0.000073674 -0.000036750 -0.000040182 12 6 0.000131032 0.000003771 -0.000016371 13 1 0.000029305 -0.000002370 0.000013092 14 1 0.000020385 0.000018128 -0.000016334 15 6 0.000326224 0.000005305 0.000107103 16 1 0.000026697 -0.000012430 0.000039672 17 6 0.000202669 -0.000000002 0.000023541 18 1 0.000017278 -0.000000263 0.000003014 19 8 -0.000294266 0.000002398 -0.000028404 20 8 -0.000234977 0.000010330 0.000042161 21 6 -0.000241370 -0.000001413 -0.000059335 22 1 -0.000028032 0.000001060 -0.000014211 23 1 -0.000008479 -0.000003230 -0.000008606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326224 RMS 0.000088127 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 = 0.000000052 at pt 7 Maximum DWI gradient std dev = 0.096971514 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26252 NET REACTION COORDINATE UP TO THIS POINT = 12.91027 # 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 -1.395526 0.664535 -1.234470 2 6 0 -1.390420 -0.665525 -1.229007 3 6 0 1.846042 -1.429155 0.313218 4 6 0 1.867085 1.428852 0.329145 5 1 0 -0.892954 -1.393919 -1.848282 6 1 0 -0.902730 1.391959 -1.858641 7 1 0 1.894204 2.517506 0.324421 8 1 0 1.850925 -2.517952 0.292382 9 6 0 1.065950 0.779446 1.432891 10 1 0 1.419453 1.172430 2.397001 11 1 0 0.028218 1.129655 1.344733 12 6 0 1.096483 -0.780727 1.453100 13 1 0 0.069535 -1.169680 1.450870 14 1 0 1.535991 -1.136284 2.396837 15 6 0 2.513370 0.733535 -0.617414 16 1 0 3.071058 1.250507 -1.395436 17 6 0 2.494530 -0.732831 -0.631036 18 1 0 3.027852 -1.249185 -1.426309 19 8 0 -2.118334 1.148298 -0.145769 20 8 0 -2.110615 -1.146513 -0.137924 21 6 0 -2.829108 -0.000005 0.313879 22 1 0 -2.875259 0.003708 1.404397 23 1 0 -3.839809 -0.004729 -0.131122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330081 0.000000 3 C 4.157721 3.665552 0.000000 4 C 3.697797 4.174397 2.858129 0.000000 5 H 2.206032 1.077743 3.489330 4.508552 0.000000 6 H 1.077768 2.206246 4.497933 3.529822 2.785914 7 H 4.084846 4.830484 3.946971 1.089002 5.271445 8 H 4.795721 4.031429 1.089007 3.947008 3.657152 9 C 3.631375 3.899666 2.596176 1.510564 4.396239 10 H 4.622731 4.941801 3.360413 2.131233 5.473189 11 H 2.982561 3.443739 3.303940 2.121879 4.172808 12 C 3.939787 3.659461 1.510506 2.596025 3.902946 13 H 3.566763 3.093118 2.125455 3.352883 3.443991 14 H 5.002312 4.683186 2.126822 3.311328 4.897671 15 C 3.957902 4.191776 2.447169 1.340568 4.200493 16 H 4.507732 4.858360 3.405988 2.110814 4.786591 17 C 4.177236 3.931277 1.340530 2.447142 3.659751 18 H 4.823422 4.461021 2.110692 3.406007 3.946103 19 O 1.393466 2.234551 4.750811 4.023409 3.295902 20 O 2.234650 1.393016 3.992312 4.761592 2.114056 21 C 2.212273 2.212067 4.888712 4.908777 3.219725 22 H 3.096759 3.096359 5.053162 5.067250 4.057439 23 H 2.764020 2.764328 5.878378 5.902172 3.682721 6 7 8 9 10 6 H 0.000000 7 H 3.722291 0.000000 8 H 5.243750 5.035746 0.000000 9 C 3.883948 2.221614 3.576280 0.000000 10 H 4.852959 2.515991 4.270188 1.099504 0.000000 11 H 3.346203 2.539503 4.211264 1.098775 1.744888 12 C 4.436783 3.576118 2.221351 1.560603 2.193190 13 H 4.296528 4.265401 2.516602 2.189122 2.864074 14 H 5.518012 4.215852 2.537109 2.195484 2.311653 15 C 3.693765 2.110207 3.440745 2.510156 3.236662 16 H 4.003193 2.438889 4.305663 3.498827 4.137205 17 C 4.190838 3.440636 2.110352 2.930464 3.735614 18 H 4.755210 4.305599 2.439021 4.017391 4.803006 19 O 2.114472 4.265708 5.421105 3.573217 4.356856 20 O 3.296012 5.447694 4.214239 4.033280 4.925924 21 C 3.219990 5.352349 5.314436 4.126888 4.874862 22 H 4.057773 5.498482 5.471029 4.016928 4.560233 23 H 3.682593 6.280771 6.235390 5.208410 5.952894 11 12 13 14 15 11 H 0.000000 12 C 2.191459 0.000000 13 H 2.302154 1.098140 0.000000 14 H 2.918010 1.100103 1.745412 0.000000 15 C 3.191068 2.930459 3.724561 3.679294 0.000000 16 H 4.096585 4.017340 4.792484 4.736511 1.087931 17 C 3.668135 2.510071 3.225798 3.201498 1.466550 18 H 4.726030 3.498662 4.127484 4.105465 2.202313 19 O 2.613355 4.075851 3.564975 5.003823 4.674094 20 O 3.457429 3.598699 2.697750 4.441042 5.014552 21 C 3.240849 4.161444 3.326112 4.968293 5.472427 22 H 3.114722 4.048758 3.170301 4.663008 5.801525 23 H 4.292622 5.242032 4.375246 6.047331 6.414389 16 17 18 19 20 16 H 0.000000 17 C 2.202344 0.000000 18 H 2.500257 1.087894 0.000000 19 O 5.338717 5.005262 5.819874 0.000000 20 O 5.846091 4.649910 5.298521 2.294837 0.000000 21 C 6.268771 5.456283 6.236400 1.426560 1.426478 22 H 6.689713 5.789656 6.665535 2.070274 2.070372 23 H 7.136819 6.395615 7.098658 2.071994 2.072155 21 22 23 21 C 0.000000 22 H 1.091501 0.000000 23 H 1.104338 1.813352 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): 1.8240156 0.6916788 0.6628319 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 602.0823603925 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= 0.000224 -0.000034 -0.000148 Rot= 1.000000 0.000026 0.000066 -0.000025 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) = -500.529199822 A.U. after 10 cycles NFock= 10 Conv=0.80D-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= 9.85D-02 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= 2.24D-02 5.76D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.19D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-09 5.84D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.23D-13 9.80D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.97D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000128767 -0.000008996 0.000031969 2 6 -0.000072303 -0.000003118 0.000093201 3 6 0.000026215 0.000004366 -0.000095262 4 6 0.000220224 0.000004646 0.000134711 5 1 -0.000003344 0.000003809 0.000018071 6 1 -0.000010204 -0.000001404 0.000004660 7 1 0.000029456 -0.000011799 0.000017945 8 1 -0.000006524 0.000011814 -0.000017901 9 6 -0.000174657 0.000054620 -0.000124368 10 1 -0.000111669 -0.000048997 -0.000160511 11 1 0.000151906 -0.000077405 -0.000050638 12 6 0.000173609 -0.000003286 0.000080623 13 1 0.000092529 0.000016142 0.000037350 14 1 0.000019472 0.000050718 -0.000065589 15 6 0.000344869 -0.000009436 0.000127342 16 1 0.000025670 -0.000020481 0.000053072 17 6 0.000132671 0.000019426 -0.000019541 18 1 0.000006239 0.000002024 -0.000005539 19 8 -0.000286537 0.000006138 -0.000056604 20 8 -0.000183316 0.000016113 0.000066977 21 6 -0.000213005 -0.000001661 -0.000050843 22 1 -0.000024496 0.000002173 -0.000011579 23 1 -0.000008037 -0.000005406 -0.000007546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344869 RMS 0.000094472 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 = 0.000000109 at pt 11 Maximum DWI gradient std dev = 0.198560843 at pt 77 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 13.17166 # 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 -1.401152 0.664142 -1.233950 2 6 0 -1.393083 -0.665894 -1.225188 3 6 0 1.845579 -1.429130 0.308230 4 6 0 1.878867 1.428745 0.333894 5 1 0 -0.892494 -1.394580 -1.841599 6 1 0 -0.907971 1.391218 -1.858257 7 1 0 1.912409 2.517233 0.334176 8 1 0 1.843858 -2.517839 0.282539 9 6 0 1.059149 0.778571 1.423548 10 1 0 1.383908 1.181427 2.393627 11 1 0 0.019823 1.116591 1.307349 12 6 0 1.107459 -0.780691 1.455681 13 1 0 0.084717 -1.180166 1.475679 14 1 0 1.568644 -1.124328 2.393957 15 6 0 2.528266 0.733751 -0.610847 16 1 0 3.096036 1.250730 -1.381546 17 6 0 2.498406 -0.732392 -0.632769 18 1 0 3.027517 -1.248258 -1.431191 19 8 0 -2.127628 1.148755 -0.147928 20 8 0 -2.115475 -1.145982 -0.135342 21 6 0 -2.837569 0.000003 0.311972 22 1 0 -2.886986 0.005935 1.402332 23 1 0 -3.846906 -0.007500 -0.136065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330090 0.000000 3 C 4.159491 3.663718 0.000000 4 C 3.715006 4.186156 2.858184 0.000000 5 H 2.205970 1.077745 3.481380 4.514906 0.000000 6 H 1.077788 2.206314 4.497784 3.545898 2.785891 7 H 4.107632 4.846667 3.947014 1.089004 5.282400 8 H 4.791119 4.022527 1.089013 3.947073 3.641606 9 C 3.623323 3.887894 2.595448 1.510633 4.380945 10 H 4.602549 4.921392 3.372985 2.132757 5.454811 11 H 2.946536 3.404011 3.288209 2.121580 4.129670 12 C 3.951555 3.667825 1.510608 2.595204 3.904962 13 H 3.598800 3.121385 2.127335 3.365867 3.464859 14 H 5.017969 4.698957 2.125995 3.295191 4.906136 15 C 3.979123 4.208729 2.447206 1.340623 4.212617 16 H 4.537683 4.883655 3.405971 2.110906 4.808086 17 C 4.185483 3.936885 1.340562 2.447198 3.660323 18 H 4.827969 4.463551 2.110752 3.406063 3.944152 19 O 1.393578 2.234501 4.758145 4.045064 3.295850 20 O 2.234669 1.392874 3.995858 4.775371 2.113953 21 C 2.212295 2.211972 4.896357 4.928138 3.219634 22 H 3.096921 3.096282 5.064943 5.087170 4.057404 23 H 2.763724 2.764221 5.884116 5.921836 3.682578 6 7 8 9 10 6 H 0.000000 7 H 3.745558 0.000000 8 H 5.237966 5.035803 0.000000 9 C 3.874937 2.222100 3.575470 0.000000 10 H 4.834795 2.510982 4.284018 1.099461 0.000000 11 H 3.310178 2.547694 4.193616 1.099072 1.744974 12 C 4.445372 3.575195 2.221762 1.560341 2.192276 13 H 4.325803 4.279514 2.511479 2.188352 2.847393 14 H 5.526564 4.197837 2.544740 2.195974 2.313144 15 C 3.714299 2.110250 3.440841 2.509796 3.246049 16 H 4.034732 2.438997 4.305722 3.498628 4.145856 17 C 4.197015 3.440702 2.110460 2.929660 3.750184 18 H 4.757865 4.305683 2.439211 4.016471 4.820171 19 O 2.114610 4.292674 5.422353 3.572411 4.334911 20 O 3.296041 5.464745 4.211049 4.026447 4.904916 21 C 3.220050 5.375800 5.315651 4.126279 4.852826 22 H 4.057949 5.521029 5.477614 4.021119 4.539272 23 H 3.682350 6.305958 6.233925 5.207656 5.930794 11 12 13 14 15 11 H 0.000000 12 C 2.191948 0.000000 13 H 2.303831 1.098172 0.000000 14 H 2.932795 1.100518 1.745964 0.000000 15 C 3.180932 2.929635 3.739999 3.660899 0.000000 16 H 4.087938 4.016338 4.810512 4.714685 1.087937 17 C 3.650502 2.509719 3.236039 3.190477 1.466611 18 H 4.705139 3.498466 4.136979 4.095781 2.202402 19 O 2.594303 4.093912 3.599228 5.028967 4.697219 20 O 3.429298 3.612768 2.727160 4.468843 5.032279 21 C 3.225248 4.181005 3.359578 5.001349 5.493829 22 H 3.113216 4.071514 3.200505 4.702495 5.823020 23 H 4.277688 5.260914 4.408007 6.080831 6.435658 16 17 18 19 20 16 H 0.000000 17 C 2.202408 0.000000 18 H 2.500420 1.087912 0.000000 19 O 5.368322 5.017367 5.828203 0.000000 20 O 5.870017 4.659011 5.304720 2.294803 0.000000 21 C 6.296030 5.468232 6.244678 1.426589 1.426460 22 H 6.715359 5.804240 6.677065 2.070258 2.070406 23 H 7.165111 6.405870 7.104542 2.071952 2.072195 21 22 23 21 C 0.000000 22 H 1.091495 0.000000 23 H 1.104335 1.813365 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): 1.8278119 0.6885228 0.6595117 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 601.6866934413 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= 0.000186 -0.000047 -0.000117 Rot= 1.000000 0.000045 0.000047 -0.000036 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) = -500.529272147 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= 9.84D-02 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= 2.23D-02 5.76D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.23D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-09 5.86D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.58D-13 9.73D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.06D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000148115 -0.000018207 -0.000006490 2 6 -0.000059908 -0.000003937 0.000089877 3 6 -0.000072781 -0.000004669 -0.000104033 4 6 0.000244054 0.000012205 0.000222217 5 1 -0.000000722 0.000002643 0.000017736 6 1 -0.000013036 -0.000002167 -0.000001438 7 1 0.000038802 -0.000022221 0.000027940 8 1 -0.000019455 0.000022738 -0.000025389 9 6 -0.000301108 0.000066678 -0.000122989 10 1 -0.000164576 -0.000083356 -0.000247348 11 1 0.000239554 -0.000127302 -0.000059746 12 6 0.000237233 -0.000026387 0.000213585 13 1 0.000201973 0.000050638 0.000065501 14 1 0.000005594 0.000101212 -0.000155071 15 6 0.000383976 -0.000030228 0.000161257 16 1 0.000030304 -0.000027268 0.000065444 17 6 0.000055851 0.000047302 -0.000074440 18 1 -0.000011481 0.000009914 -0.000009943 19 8 -0.000296733 0.000011523 -0.000096359 20 8 -0.000129216 0.000025276 0.000097974 21 6 -0.000190301 -0.000000626 -0.000043140 22 1 -0.000021404 0.000004270 -0.000008441 23 1 -0.000008505 -0.000008032 -0.000006703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383976 RMS 0.000119538 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 = 0.000000272 at pt 11 Maximum DWI gradient std dev = 0.254987419 at pt 77 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26191 NET REACTION COORDINATE UP TO THIS POINT = 13.43357 # 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 -1.406397 0.663640 -1.234895 2 6 0 -1.394901 -0.666346 -1.222278 3 6 0 1.842568 -1.429030 0.303006 4 6 0 1.889718 1.428570 0.339756 5 1 0 -0.891744 -1.395392 -1.836160 6 1 0 -0.913860 1.390298 -1.860228 7 1 0 1.930522 2.516779 0.345822 8 1 0 1.833149 -2.517545 0.271735 9 6 0 1.051229 0.777282 1.414419 10 1 0 1.344762 1.190819 2.389776 11 1 0 0.010857 1.100842 1.268279 12 6 0 1.119821 -0.780330 1.460199 13 1 0 0.102574 -1.191301 1.507396 14 1 0 1.607067 -1.109740 2.390869 15 6 0 2.541019 0.733907 -0.604059 16 1 0 3.118870 1.250742 -1.367325 17 6 0 2.498552 -0.731797 -0.635531 18 1 0 3.021304 -1.246948 -1.438626 19 8 0 -2.135238 1.149263 -0.150745 20 8 0 -2.117938 -1.145345 -0.132575 21 6 0 -2.843450 0.000026 0.310671 22 1 0 -2.894848 0.008562 1.400919 23 1 0 -3.851946 -0.010731 -0.139200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330096 0.000000 3 C 4.159348 3.659151 0.000000 4 C 3.732160 4.197302 2.858224 0.000000 5 H 2.205902 1.077741 3.471833 4.521714 0.000000 6 H 1.077806 2.206392 4.497342 3.563909 2.785882 7 H 4.131322 4.863092 3.947021 1.088991 5.294461 8 H 4.783778 4.009903 1.089005 3.947106 3.623188 9 C 3.615481 3.875537 2.594083 1.510675 4.365996 10 H 4.580943 4.899159 3.386153 2.134499 5.435898 11 H 2.909576 3.361843 3.269124 2.121245 4.084534 12 C 3.966151 3.678655 1.510719 2.593718 3.910329 13 H 3.638400 3.157393 2.129472 3.379496 3.494236 14 H 5.037062 4.718393 2.125224 3.275663 4.918681 15 C 3.998123 4.223076 2.447222 1.340722 4.223251 16 H 4.565114 4.906158 3.405896 2.111057 4.827717 17 C 4.189882 3.937961 1.340634 2.447253 3.657318 18 H 4.826633 4.459458 2.110890 3.406101 3.935989 19 O 1.393707 2.234439 4.761977 4.064342 3.295781 20 O 2.234687 1.392722 3.994473 4.786380 2.113830 21 C 2.212302 2.211850 4.899084 4.944135 3.219508 22 H 3.097116 3.096209 5.071016 5.102408 4.057363 23 H 2.763337 2.764048 5.885118 5.938661 3.682358 6 7 8 9 10 6 H 0.000000 7 H 3.771754 0.000000 8 H 5.230924 5.035810 0.000000 9 C 3.867903 2.222815 3.573934 0.000000 10 H 4.817022 2.505800 4.298440 1.099317 0.000000 11 H 3.275125 2.557522 4.172118 1.099283 1.745037 12 C 4.457883 3.573514 2.222431 1.559793 2.190923 13 H 4.363334 4.294241 2.506126 2.187215 2.827742 14 H 5.538690 4.175940 2.554164 2.196192 2.315465 15 C 3.734301 2.110358 3.440935 2.509105 3.256201 16 H 4.065137 2.439240 4.305761 3.498199 4.155341 17 C 4.200920 3.440778 2.110637 2.928200 3.765657 18 H 4.755873 4.305775 2.439563 4.014793 4.838405 19 O 2.114757 4.318228 5.419600 3.569550 4.308872 20 O 3.296070 5.479967 4.202082 4.016628 4.879571 21 C 3.220090 5.396860 5.311333 4.122004 4.825121 22 H 4.058151 5.539728 5.478160 4.020279 4.511083 23 H 3.682006 6.329336 6.226821 5.203443 5.902984 11 12 13 14 15 11 H 0.000000 12 C 2.192132 0.000000 13 H 2.306406 1.098142 0.000000 14 H 2.948689 1.100938 1.746618 0.000000 15 C 3.168913 2.928119 3.756419 3.638804 0.000000 16 H 4.077821 4.014516 4.829662 4.688437 1.087936 17 C 3.629282 2.509052 3.247151 3.177528 1.466657 18 H 4.679983 3.498079 4.147424 4.084596 2.202490 19 O 2.573266 4.112649 3.638059 5.056455 4.716503 20 O 3.396986 3.626740 2.760849 4.499410 5.045767 21 C 3.205602 4.199749 3.395655 5.036458 5.510701 22 H 3.107055 4.091874 3.230410 4.743189 5.839068 23 H 4.258854 5.279093 4.443338 6.116362 6.452952 16 17 18 19 20 16 H 0.000000 17 C 2.202448 0.000000 18 H 2.500611 1.087939 0.000000 19 O 5.394072 5.024482 5.830128 0.000000 20 O 5.889821 4.662185 5.303574 2.294745 0.000000 21 C 6.318957 5.474291 6.245825 1.426610 1.426432 22 H 6.735799 5.812403 6.681331 2.070234 2.070434 23 H 7.189706 6.410547 7.103401 2.071908 2.072240 21 22 23 21 C 0.000000 22 H 1.091493 0.000000 23 H 1.104338 1.813388 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): 1.8306781 0.6861792 0.6571273 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 601.4086702854 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= 0.000163 -0.000055 -0.000091 Rot= 1.000000 0.000062 0.000028 -0.000044 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) = -500.529364984 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= 9.83D-02 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= 2.21D-02 5.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.27D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-09 5.78D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.04D-13 9.92D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.28D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000178982 -0.000027604 -0.000050886 2 6 -0.000056767 -0.000007557 0.000083642 3 6 -0.000166677 -0.000010257 -0.000114086 4 6 0.000284956 0.000012889 0.000296365 5 1 0.000001003 0.000001084 0.000017057 6 1 -0.000017987 -0.000003852 -0.000007463 7 1 0.000049403 -0.000029314 0.000038324 8 1 -0.000033515 0.000030782 -0.000032283 9 6 -0.000400728 0.000052216 -0.000146718 10 1 -0.000197677 -0.000099248 -0.000289242 11 1 0.000280330 -0.000156670 -0.000065723 12 6 0.000330687 -0.000045609 0.000332084 13 1 0.000292132 0.000076006 0.000089282 14 1 -0.000000759 0.000141640 -0.000227138 15 6 0.000425540 -0.000044262 0.000206556 16 1 0.000039295 -0.000029611 0.000073607 17 6 -0.000024195 0.000069265 -0.000125844 18 1 -0.000031718 0.000018862 -0.000012132 19 8 -0.000318470 0.000017664 -0.000143845 20 8 -0.000077624 0.000036390 0.000127078 21 6 -0.000171409 0.000000923 -0.000036824 22 1 -0.000018338 0.000006954 -0.000006552 23 1 -0.000008500 -0.000010692 -0.000005259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425540 RMS 0.000148189 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 = 0.000000482 at pt 11 Maximum DWI gradient std dev = 0.236722273 at pt 74 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26290 NET REACTION COORDINATE UP TO THIS POINT = 13.69647 # 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 -1.411576 0.663048 -1.236900 2 6 0 -1.396405 -0.666861 -1.220131 3 6 0 1.838123 -1.428840 0.297879 4 6 0 1.899779 1.428322 0.346280 5 1 0 -0.891078 -1.396308 -1.831739 6 1 0 -0.920384 1.389235 -1.863866 7 1 0 1.948219 2.516138 0.358539 8 1 0 1.820330 -2.517041 0.260663 9 6 0 1.043291 0.775610 1.405824 10 1 0 1.305297 1.199582 2.385437 11 1 0 0.002637 1.083583 1.230074 12 6 0 1.133055 -0.779614 1.465769 13 1 0 0.122423 -1.202016 1.542550 14 1 0 1.648164 -1.093484 2.387207 15 6 0 2.552226 0.733976 -0.597175 16 1 0 3.139914 1.250499 -1.353104 17 6 0 2.496396 -0.731060 -0.638808 18 1 0 3.011443 -1.245261 -1.447507 19 8 0 -2.141847 1.149784 -0.154047 20 8 0 -2.118978 -1.144639 -0.129783 21 6 0 -2.847734 0.000061 0.309749 22 1 0 -2.900189 0.011434 1.399922 23 1 0 -3.855766 -0.014239 -0.141084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330101 0.000000 3 C 4.158375 3.653373 0.000000 4 C 3.749290 4.208118 2.858237 0.000000 5 H 2.205833 1.077734 3.461917 4.528928 0.000000 6 H 1.077823 2.206473 4.497116 3.583238 2.785883 7 H 4.155430 4.879569 3.946981 1.088963 5.307181 8 H 4.775026 3.995409 1.088982 3.947091 3.603598 9 C 3.608744 3.863738 2.592084 1.510707 4.352106 10 H 4.559671 4.876774 3.398589 2.136327 5.417313 11 H 2.874510 3.320373 3.248117 2.121104 4.040208 12 C 3.982567 3.691197 1.510822 2.591544 3.918033 13 H 3.681978 3.197754 2.131732 3.392453 3.528563 14 H 5.057822 4.739651 2.124579 3.253951 4.933452 15 C 4.015720 4.235812 2.447211 1.340862 4.233038 16 H 4.590715 4.926676 3.405769 2.111270 4.845986 17 C 4.192076 3.936490 1.340748 2.447301 3.652482 18 H 4.821731 4.451445 2.111103 3.406100 3.924299 19 O 1.393837 2.234373 4.763791 4.081991 3.295703 20 O 2.234694 1.392567 3.990277 4.795536 2.113700 21 C 2.212290 2.211713 4.898893 4.957837 3.219366 22 H 3.097321 3.096147 5.073508 5.114433 4.057326 23 H 2.762896 2.763823 5.883379 5.953553 3.682092 6 7 8 9 10 6 H 0.000000 7 H 3.799721 0.000000 8 H 5.223421 5.035755 0.000000 9 C 3.863085 2.223767 3.571657 0.000000 10 H 4.800646 2.500997 4.311984 1.099109 0.000000 11 H 3.243124 2.568478 4.148283 1.099406 1.745062 12 C 4.472917 3.571055 2.223349 1.558965 2.189217 13 H 4.405190 4.308142 2.501082 2.185795 2.806657 14 H 5.552742 4.151493 2.564828 2.196018 2.318558 15 C 3.754050 2.110525 3.441028 2.508112 3.266129 16 H 4.094649 2.439611 4.305799 3.497575 4.164745 17 C 4.203666 3.440857 2.110887 2.926105 3.780497 18 H 4.751125 4.305853 2.440086 4.012361 4.855889 19 O 2.114897 4.342616 5.414466 3.566273 4.281853 20 O 3.296087 5.493800 4.189759 4.005669 4.852562 21 C 3.220106 5.416105 5.303681 4.116179 4.795310 22 H 4.058358 5.555635 5.474887 4.016843 4.479849 23 H 3.681600 6.351274 6.216388 5.197840 5.873095 11 12 13 14 15 11 H 0.000000 12 C 2.192007 0.000000 13 H 2.309968 1.098042 0.000000 14 H 2.964175 1.101317 1.747315 0.000000 15 C 3.156179 2.925874 3.772325 3.614343 0.000000 16 H 4.067330 4.011843 4.848185 4.659345 1.087934 17 C 3.606173 2.508048 3.258201 3.163481 1.466691 18 H 4.652512 3.497477 4.157974 4.072665 2.202573 19 O 2.553231 4.131751 3.679175 5.084723 4.733243 20 O 3.363842 3.640706 2.797117 4.530917 5.056461 21 C 3.185222 4.217933 3.433165 5.071960 5.524556 22 H 3.099153 4.110614 3.260212 4.783627 5.851435 23 H 4.239406 5.296802 4.480114 6.152257 6.467628 16 17 18 19 20 16 H 0.000000 17 C 2.202478 0.000000 18 H 2.500847 1.087966 0.000000 19 O 5.417092 5.028506 5.828008 0.000000 20 O 5.906703 4.661741 5.297899 2.294666 0.000000 21 C 6.338817 5.476681 6.242494 1.426620 1.426399 22 H 6.752575 5.816429 6.680907 2.070203 2.070457 23 H 7.211663 6.411827 7.097937 2.071867 2.072285 21 22 23 21 C 0.000000 22 H 1.091494 0.000000 23 H 1.104347 1.813419 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): 1.8329562 0.6842832 0.6552958 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 601.1995963271 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000164 -0.000058 -0.000072 Rot= 1.000000 0.000068 0.000010 -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) = -500.529479862 A.U. after 11 cycles NFock= 11 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=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= 9.82D-02 1.29D-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= 2.20D-02 5.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.34D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-09 5.61D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.64D-13 1.05D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.60D-16 2.58D-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 -0.000216448 -0.000037411 -0.000099521 2 6 -0.000062924 -0.000011443 0.000072286 3 6 -0.000242619 -0.000011172 -0.000126256 4 6 0.000329211 0.000009782 0.000354883 5 1 0.000001218 -0.000000306 0.000016015 6 1 -0.000024178 -0.000005677 -0.000013579 7 1 0.000058627 -0.000033438 0.000048184 8 1 -0.000046695 0.000036383 -0.000037865 9 6 -0.000451112 0.000018793 -0.000177190 10 1 -0.000209437 -0.000100377 -0.000293946 11 1 0.000280880 -0.000164233 -0.000068171 12 6 0.000436485 -0.000051120 0.000420047 13 1 0.000348050 0.000086523 0.000107560 14 1 0.000001539 0.000165550 -0.000267866 15 6 0.000457247 -0.000051960 0.000252523 16 1 0.000047695 -0.000030194 0.000079499 17 6 -0.000102120 0.000084746 -0.000168048 18 1 -0.000050533 0.000026354 -0.000014554 19 8 -0.000344046 0.000022774 -0.000194268 20 8 -0.000032888 0.000047449 0.000150500 21 6 -0.000154817 0.000002680 -0.000031393 22 1 -0.000015099 0.000009567 -0.000005701 23 1 -0.000008037 -0.000013270 -0.000003141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457247 RMS 0.000171408 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 = 0.000000574 at pt 13 Maximum DWI gradient std dev = 0.203566652 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26328 NET REACTION COORDINATE UP TO THIS POINT = 13.95975 # 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 -1.416956 0.662367 -1.239756 2 6 0 -1.397930 -0.667433 -1.218613 3 6 0 1.832839 -1.428553 0.292920 4 6 0 1.909315 1.427995 0.353282 5 1 0 -0.890725 -1.397317 -1.828126 6 1 0 -0.927657 1.388033 -1.868828 7 1 0 1.965603 2.515304 0.372022 8 1 0 1.806098 -2.516307 0.249501 9 6 0 1.035931 0.773588 1.397941 10 1 0 1.267222 1.207273 2.380780 11 1 0 -0.004263 1.065578 1.193974 12 6 0 1.146995 -0.778582 1.471923 13 1 0 0.144003 -1.211986 1.579476 14 1 0 1.690611 -1.076136 2.382756 15 6 0 2.562400 0.733956 -0.590206 16 1 0 3.159651 1.250007 -1.338927 17 6 0 2.492741 -0.730179 -0.642388 18 1 0 2.999090 -1.243184 -1.457352 19 8 0 -2.147969 1.150313 -0.157788 20 8 0 -2.119192 -1.143870 -0.127010 21 6 0 -2.851065 0.000118 0.309066 22 1 0 -2.903866 0.014517 1.399191 23 1 0 -3.858923 -0.017969 -0.142051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330104 0.000000 3 C 4.157187 3.647177 0.000000 4 C 3.766701 4.218951 2.858209 0.000000 5 H 2.205764 1.077726 3.452189 4.536645 0.000000 6 H 1.077839 2.206553 4.497404 3.603856 2.785891 7 H 4.180061 4.896253 3.946884 1.088926 5.320513 8 H 4.765494 3.979886 1.088949 3.947018 3.583508 9 C 3.603674 3.853125 2.589509 1.510749 4.339624 10 H 4.539825 4.855222 3.409788 2.138165 5.399584 11 H 2.842766 3.281190 3.226070 2.121295 3.998093 12 C 4.000422 3.705128 1.510924 2.588721 3.927525 13 H 3.727984 3.240895 2.134079 3.404318 3.566057 14 H 5.079562 4.761930 2.124109 3.230676 4.949543 15 C 4.032655 4.247705 2.447164 1.341037 4.242503 16 H 4.615244 4.945967 3.405589 2.111537 4.863453 17 C 4.193061 3.933611 1.340895 2.447338 3.646764 18 H 4.814554 4.440976 2.111387 3.406054 3.910484 19 O 1.393961 2.234302 4.764506 4.098763 3.295619 20 O 2.234688 1.392411 3.984461 4.803545 2.113566 21 C 2.212259 2.211567 4.896970 4.970111 3.219215 22 H 3.097523 3.096093 5.073722 5.124311 4.057288 23 H 2.762429 2.763562 5.880059 5.967306 3.681800 6 7 8 9 10 6 H 0.000000 7 H 3.829243 0.000000 8 H 5.215803 5.035630 0.000000 9 C 3.860699 2.224944 3.568681 0.000000 10 H 4.786369 2.496756 4.324093 1.098886 0.000000 11 H 3.215181 2.580249 4.123026 1.099484 1.745067 12 C 4.489879 3.567855 2.224504 1.557896 2.187258 13 H 4.449647 4.320749 2.496527 2.184261 2.785053 14 H 5.568071 4.125181 2.576471 2.195437 2.322330 15 C 3.774014 2.110747 3.441120 2.506872 3.275404 16 H 4.123824 2.440097 4.305848 3.496800 4.173648 17 C 4.205960 3.440940 2.111208 2.923450 3.794096 18 H 4.744676 4.305919 2.440783 4.009247 4.871895 19 O 2.115025 4.366392 5.407831 3.563626 4.255714 20 O 3.296091 5.506736 4.175314 3.994611 4.825420 21 C 3.220098 5.434190 5.293875 4.110066 4.765449 22 H 4.058558 5.569627 5.469061 4.012255 4.447939 23 H 3.681157 6.372351 6.203827 5.192084 5.843223 11 12 13 14 15 11 H 0.000000 12 C 2.191706 0.000000 13 H 2.314712 1.097906 0.000000 14 H 2.978714 1.101669 1.748059 0.000000 15 C 3.143411 2.922930 3.787196 3.588168 0.000000 16 H 4.057087 4.008346 4.865452 4.628168 1.087934 17 C 3.582178 2.506728 3.268852 3.148745 1.466720 18 H 4.623856 3.496679 4.168312 4.060351 2.202662 19 O 2.535728 4.151310 3.721785 5.113329 4.748464 20 O 3.331603 3.654859 2.835276 4.562687 5.065380 21 C 3.165840 4.235928 3.471825 5.107380 5.536497 22 H 3.091042 4.128410 3.290338 4.823499 5.861344 23 H 4.221071 5.314382 4.518048 6.188029 6.480711 16 17 18 19 20 16 H 0.000000 17 C 2.202515 0.000000 18 H 2.501160 1.087993 0.000000 19 O 5.438369 5.030634 5.823221 0.000000 20 O 5.921619 4.659043 5.289280 2.294570 0.000000 21 C 6.356635 5.476757 6.236212 1.426620 1.426362 22 H 6.766828 5.817731 6.677315 2.070168 2.070474 23 H 7.231919 6.411023 7.089676 2.071833 2.072328 21 22 23 21 C 0.000000 22 H 1.091497 0.000000 23 H 1.104361 1.813454 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): 1.8348250 0.6825877 0.6537617 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 601.0230677138 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= 0.000180 -0.000058 -0.000053 Rot= 1.000000 0.000062 -0.000010 -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) = -500.529613176 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= 9.81D-02 1.26D-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 5.62D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.43D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-09 5.98D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-12 1.12D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.06D-16 2.49D-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 -0.000256679 -0.000045815 -0.000148963 2 6 -0.000075461 -0.000015401 0.000055476 3 6 -0.000298172 -0.000009665 -0.000133161 4 6 0.000366193 0.000005691 0.000401745 5 1 0.000000095 -0.000001554 0.000014295 6 1 -0.000030746 -0.000007564 -0.000019761 7 1 0.000065280 -0.000036475 0.000056709 8 1 -0.000057807 0.000041468 -0.000041515 9 6 -0.000453503 -0.000019733 -0.000190936 10 1 -0.000205226 -0.000094986 -0.000279172 11 1 0.000262412 -0.000165024 -0.000072198 12 6 0.000535717 -0.000050894 0.000485448 13 1 0.000380209 0.000093913 0.000115841 14 1 0.000003835 0.000178122 -0.000290967 15 6 0.000473971 -0.000057257 0.000290211 16 1 0.000053255 -0.000030458 0.000083369 17 6 -0.000172796 0.000097169 -0.000200920 18 1 -0.000067042 0.000033096 -0.000016382 19 8 -0.000368934 0.000026641 -0.000244533 20 8 0.000003840 0.000057495 0.000167420 21 6 -0.000139402 0.000004777 -0.000026151 22 1 -0.000011644 0.000011944 -0.000005376 23 1 -0.000007397 -0.000015489 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535717 RMS 0.000188705 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 = 0.000000595 at pt 11 Maximum DWI gradient std dev = 0.179540942 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26339 NET REACTION COORDINATE UP TO THIS POINT = 14.22314 # 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 -1.422710 0.661606 -1.243369 2 6 0 -1.399648 -0.668050 -1.217640 3 6 0 1.827089 -1.428170 0.288189 4 6 0 1.918565 1.427580 0.360716 5 1 0 -0.890801 -1.398406 -1.825199 6 1 0 -0.935801 1.386696 -1.874980 7 1 0 1.982862 2.514263 0.386210 8 1 0 1.790921 -2.515335 0.238385 9 6 0 1.029411 0.771226 1.390836 10 1 0 1.231123 1.213786 2.375994 11 1 0 -0.009679 1.047103 1.160184 12 6 0 1.161509 -0.777307 1.478399 13 1 0 0.167057 -1.221042 1.617058 14 1 0 1.733512 -1.058143 2.377470 15 6 0 2.571833 0.733849 -0.583159 16 1 0 3.178364 1.249273 -1.324824 17 6 0 2.488011 -0.729146 -0.646165 18 1 0 2.984854 -1.240691 -1.467906 19 8 0 -2.153905 1.150856 -0.161966 20 8 0 -2.118871 -1.143027 -0.124253 21 6 0 -2.853780 0.000208 0.308561 22 1 0 -2.906321 0.017826 1.398657 23 1 0 -3.861712 -0.021916 -0.142255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330105 0.000000 3 C 4.156204 3.641036 0.000000 4 C 3.784696 4.230061 2.858135 0.000000 5 H 2.205698 1.077717 3.442996 4.544993 0.000000 6 H 1.077853 2.206633 4.498482 3.625937 2.785910 7 H 4.205447 4.913331 3.946727 1.088882 5.334533 8 H 4.755625 3.963862 1.088906 3.946877 3.563361 9 C 3.600549 3.843956 2.586400 1.510809 4.328672 10 H 4.521893 4.834921 3.419654 2.140007 5.382948 11 H 2.814664 3.244659 3.203291 2.121801 3.958460 12 C 4.019537 3.720227 1.511033 2.585320 3.938464 13 H 3.775415 3.285708 2.136469 3.414875 3.605503 14 H 5.101935 4.784734 2.123857 3.206300 4.966409 15 C 4.049379 4.259173 2.447084 1.341239 4.251942 16 H 4.639166 4.964455 3.405356 2.111854 4.880439 17 C 4.193398 3.929913 1.341070 2.447355 3.640660 18 H 4.805806 4.428816 2.111737 3.405950 3.895284 19 O 1.394075 2.234227 4.764696 4.115190 3.295529 20 O 2.234672 1.392257 3.977690 4.810832 2.113431 21 C 2.212215 2.211415 4.893998 4.981505 3.219058 22 H 3.097717 3.096045 5.072398 5.132666 4.057250 23 H 2.761953 2.763277 5.875823 5.980437 3.681486 6 7 8 9 10 6 H 0.000000 7 H 3.860438 0.000000 8 H 5.208375 5.035429 0.000000 9 C 3.860883 2.226324 3.565042 0.000000 10 H 4.774540 2.493109 4.334638 1.098673 0.000000 11 H 3.191433 2.592646 4.096686 1.099553 1.745155 12 C 4.508522 3.563977 2.225878 1.556622 2.185171 13 H 4.495656 4.331817 2.492562 2.182650 2.763441 14 H 5.584425 4.097485 2.588897 2.194492 2.326813 15 C 3.794537 2.111027 3.441215 2.505419 3.283966 16 H 4.153060 2.440709 4.305914 3.495903 4.181992 17 C 4.208238 3.441028 2.111595 2.920275 3.806336 18 H 4.737131 4.305974 2.441643 4.005493 4.886266 19 O 2.115140 4.390013 5.400268 3.562137 4.231266 20 O 3.296088 5.519108 4.159472 3.983910 4.798776 21 C 3.220069 5.451569 5.282625 4.104261 4.736399 22 H 4.058750 5.582236 5.461430 4.007201 4.416327 23 H 3.680690 6.393006 6.189854 5.186765 5.814250 11 12 13 14 15 11 H 0.000000 12 C 2.191213 0.000000 13 H 2.320442 1.097753 0.000000 14 H 2.992083 1.101991 1.748869 0.000000 15 C 3.130747 2.919354 3.800724 3.560807 0.000000 16 H 4.047191 4.004096 4.881095 4.595514 1.087937 17 C 3.557586 2.505134 3.278867 3.133668 1.466749 18 H 4.594353 3.495714 4.178201 4.047974 2.202765 19 O 2.521220 4.171400 3.765327 5.142025 4.762762 20 O 3.300778 3.669215 2.874668 4.594200 5.073063 21 C 3.148041 4.253892 3.511277 5.142347 5.547132 22 H 3.083313 4.145580 3.320865 4.862492 5.869451 23 H 4.204439 5.331968 4.556760 6.223288 6.492772 16 17 18 19 20 16 H 0.000000 17 C 2.202568 0.000000 18 H 2.501567 1.088020 0.000000 19 O 5.458481 5.031525 5.816513 0.000000 20 O 5.935079 4.654788 5.278536 2.294460 0.000000 21 C 6.372979 5.475234 6.227785 1.426608 1.426326 22 H 6.779174 5.817051 6.671355 2.070128 2.070485 23 H 7.251004 6.408829 7.079423 2.071808 2.072368 21 22 23 21 C 0.000000 22 H 1.091503 0.000000 23 H 1.104379 1.813494 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): 1.8363827 0.6809595 0.6523853 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 600.8595382178 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= 0.000198 -0.000058 -0.000039 Rot= 1.000000 0.000049 -0.000029 -0.000040 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) = -500.529759699 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= 9.81D-02 1.21D-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= 2.17D-02 5.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.52D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-09 6.31D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-12 1.20D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.53D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000297356 -0.000053133 -0.000196960 2 6 -0.000093568 -0.000017455 0.000033315 3 6 -0.000331788 -0.000007065 -0.000131246 4 6 0.000391842 0.000000161 0.000438906 5 1 -0.000001777 -0.000002548 0.000012249 6 1 -0.000037311 -0.000009479 -0.000025713 7 1 0.000069511 -0.000039513 0.000063471 8 1 -0.000065891 0.000045931 -0.000042675 9 6 -0.000426926 -0.000050723 -0.000185991 10 1 -0.000192665 -0.000088977 -0.000259428 11 1 0.000244879 -0.000164134 -0.000074141 12 6 0.000616662 -0.000048352 0.000527025 13 1 0.000394940 0.000097888 0.000115955 14 1 0.000003787 0.000181106 -0.000300077 15 6 0.000476167 -0.000061598 0.000316846 16 1 0.000055941 -0.000030683 0.000085028 17 6 -0.000231120 0.000107698 -0.000223230 18 1 -0.000080649 0.000039254 -0.000016682 19 8 -0.000391378 0.000029851 -0.000291752 20 8 0.000035699 0.000067296 0.000178719 21 6 -0.000124450 0.000007659 -0.000020807 22 1 -0.000008060 0.000014117 -0.000005361 23 1 -0.000006489 -0.000017303 0.000002548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616662 RMS 0.000200727 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 = 0.000000583 at pt 11 Maximum DWI gradient std dev = 0.163797910 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26343 NET REACTION COORDINATE UP TO THIS POINT = 14.48657 # 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 -1.428988 0.660783 -1.247733 2 6 0 -1.401678 -0.668688 -1.217197 3 6 0 1.821158 -1.427705 0.283777 4 6 0 1.927670 1.427058 0.368556 5 1 0 -0.891394 -1.399553 -1.822917 6 1 0 -0.944982 1.385237 -1.882325 7 1 0 2.000096 2.512991 0.401058 8 1 0 1.775193 -2.514132 0.227491 9 6 0 1.023830 0.768544 1.384529 10 1 0 1.197175 1.219148 2.371217 11 1 0 -0.013579 1.028277 1.128630 12 6 0 1.176489 -0.775869 1.485063 13 1 0 0.191351 -1.229176 1.654540 14 1 0 1.776230 -1.039856 2.371433 15 6 0 2.580699 0.733654 -0.576043 16 1 0 3.196210 1.248296 -1.310825 17 6 0 2.482488 -0.727963 -0.650035 18 1 0 2.969152 -1.237782 -1.478946 19 8 0 -2.159844 1.151433 -0.166604 20 8 0 -2.118131 -1.142080 -0.121492 21 6 0 -2.856053 0.000346 0.308199 22 1 0 -2.907779 0.021399 1.398279 23 1 0 -3.864281 -0.026104 -0.141776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330102 0.000000 3 C 4.155809 3.635341 0.000000 4 C 3.803513 4.241618 2.858007 0.000000 5 H 2.205636 1.077706 3.434660 4.554054 0.000000 6 H 1.077869 2.206711 4.500685 3.649704 2.785939 7 H 4.231761 4.930913 3.946500 1.088831 5.349279 8 H 4.745856 3.947822 1.088855 3.946660 3.543606 9 C 3.599545 3.836366 2.582808 1.510884 4.319310 10 H 4.506140 4.816085 3.428205 2.141845 5.367539 11 H 2.790257 3.210827 3.179919 2.122543 3.921294 12 C 4.039882 3.736394 1.511150 2.581424 3.950677 13 H 3.823694 3.331481 2.138849 3.424053 3.646104 14 H 5.124837 4.807820 2.123853 3.181213 4.983791 15 C 4.066210 4.270477 2.446971 1.341463 4.261537 16 H 4.662790 4.982387 3.405071 2.112219 4.897127 17 C 4.193507 3.925804 1.341269 2.447339 3.634524 18 H 4.796003 4.415489 2.112144 3.405777 3.879215 19 O 1.394176 2.234144 4.764784 4.131602 3.295431 20 O 2.234649 1.392111 3.970368 4.817585 2.113296 21 C 2.212152 2.211254 4.890422 4.992310 3.218891 22 H 3.097905 3.096009 5.069996 5.139823 4.057218 23 H 2.761450 2.762943 5.871098 5.993230 3.681121 6 7 8 9 10 6 H 0.000000 7 H 3.893476 0.000000 8 H 5.201514 5.035144 0.000000 9 C 3.863789 2.227871 3.560793 0.000000 10 H 4.765400 2.490028 4.343621 1.098474 0.000000 11 H 3.171874 2.605500 4.069449 1.099619 1.745388 12 C 4.528831 3.559494 2.227440 1.555192 2.183069 13 H 4.542667 4.341266 2.489204 2.181011 2.742188 14 H 5.601832 4.068810 2.601918 2.193261 2.332038 15 C 3.815935 2.111366 3.441311 2.503777 3.291836 16 H 4.182683 2.441452 4.305992 3.494901 4.189800 17 C 4.210903 3.441117 2.112041 2.916620 3.817229 18 H 4.728994 4.306017 2.442649 4.001138 4.898996 19 O 2.115243 4.413750 5.392234 3.562077 4.208883 20 O 3.296080 5.531040 4.142739 3.973726 4.772866 21 C 3.220017 5.468473 5.270442 4.099037 4.708523 22 H 4.058939 5.593722 5.452512 4.001995 4.385415 23 H 3.680176 6.413470 6.174974 5.182152 5.786547 11 12 13 14 15 11 H 0.000000 12 C 2.190490 0.000000 13 H 2.326944 1.097591 0.000000 14 H 3.004188 1.102285 1.749748 0.000000 15 C 3.118171 2.915240 3.812766 3.532721 0.000000 16 H 4.037586 3.999188 4.894940 4.561908 1.087941 17 C 3.532476 2.503312 3.288099 3.118549 1.466781 18 H 4.564117 3.494617 4.187480 4.035796 2.202882 19 O 2.509831 4.192089 3.809460 5.170692 4.776497 20 O 3.271451 3.683700 2.914719 4.625059 5.079764 21 C 3.131998 4.271875 3.551202 5.176583 5.556789 22 H 3.076184 4.162261 3.351749 4.900330 5.876108 23 H 4.189696 5.349590 4.595899 6.257738 6.504121 16 17 18 19 20 16 H 0.000000 17 C 2.202645 0.000000 18 H 2.502080 1.088048 0.000000 19 O 5.477768 5.031609 5.808372 0.000000 20 O 5.947322 4.649360 5.266145 2.294336 0.000000 21 C 6.388154 5.472538 6.217706 1.426585 1.426290 22 H 6.789935 5.814819 6.663504 2.070083 2.070491 23 H 7.269203 6.405655 7.067672 2.071790 2.072403 21 22 23 21 C 0.000000 22 H 1.091510 0.000000 23 H 1.104400 1.813539 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): 1.8376724 0.6793195 0.6510835 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 600.6969890850 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= 1.11D-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= 0.000214 -0.000059 -0.000029 Rot= 1.000000 0.000036 -0.000042 -0.000034 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) = -500.529914003 A.U. after 10 cycles NFock= 10 Conv=0.87D-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= 9.81D-02 1.16D-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= 2.15D-02 5.28D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.61D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-09 6.39D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-12 1.27D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000337844 -0.000058132 -0.000242013 2 6 -0.000116473 -0.000019136 0.000006319 3 6 -0.000343848 -0.000003930 -0.000120188 4 6 0.000405150 -0.000007456 0.000464021 5 1 -0.000004094 -0.000003273 0.000009675 6 1 -0.000044151 -0.000011440 -0.000031124 7 1 0.000071375 -0.000042411 0.000068160 8 1 -0.000070323 0.000049442 -0.000041367 9 6 -0.000382319 -0.000073194 -0.000165344 10 1 -0.000175424 -0.000083869 -0.000238912 11 1 0.000232616 -0.000159438 -0.000068768 12 6 0.000674501 -0.000046449 0.000543704 13 1 0.000398928 0.000098867 0.000110684 14 1 0.000000666 0.000176435 -0.000298126 15 6 0.000465223 -0.000065272 0.000331755 16 1 0.000056020 -0.000030743 0.000084511 17 6 -0.000273280 0.000115867 -0.000233787 18 1 -0.000090711 0.000044630 -0.000015149 19 8 -0.000410681 0.000033268 -0.000333623 20 8 0.000063503 0.000077625 0.000184009 21 6 -0.000109082 0.000011239 -0.000014789 22 1 -0.000004451 0.000016094 -0.000005514 23 1 -0.000005299 -0.000018725 0.000005866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674501 RMS 0.000207509 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 = 0.000000376 at pt 17 Maximum DWI gradient std dev = 0.152988465 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26344 NET REACTION COORDINATE UP TO THIS POINT = 14.75001 # 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 -1.435944 0.659909 -1.252885 2 6 0 -1.404150 -0.669336 -1.217318 3 6 0 1.815256 -1.427170 0.279747 4 6 0 1.936702 1.426414 0.376772 5 1 0 -0.892627 -1.400744 -1.821317 6 1 0 -0.955413 1.383660 -1.890939 7 1 0 2.017320 2.511474 0.416490 8 1 0 1.759218 -2.512709 0.216955 9 6 0 1.019305 0.765575 1.379113 10 1 0 1.165711 1.223385 2.366638 11 1 0 -0.015923 1.009305 1.099513 12 6 0 1.191896 -0.774350 1.491848 13 1 0 0.216746 -1.236467 1.691500 14 1 0 1.818421 -1.021588 2.364753 15 6 0 2.589092 0.733373 -0.568873 16 1 0 3.213236 1.247095 -1.296994 17 6 0 2.476387 -0.726632 -0.653919 18 1 0 2.952302 -1.234451 -1.490300 19 8 0 -2.165928 1.152057 -0.171738 20 8 0 -2.117049 -1.141010 -0.118729 21 6 0 -2.857987 0.000543 0.307971 22 1 0 -2.908333 0.025267 1.398045 23 1 0 -3.866731 -0.030555 -0.140611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330100 0.000000 3 C 4.156340 3.630439 0.000000 4 C 3.823357 4.253773 2.857815 0.000000 5 H 2.205584 1.077696 3.427505 4.563937 0.000000 6 H 1.077886 2.206789 4.504358 3.675415 2.785981 7 H 4.259124 4.949074 3.946194 1.088775 5.364794 8 H 4.736559 3.932182 1.088796 3.946357 3.524670 9 C 3.600948 3.830608 2.578812 1.510964 4.311748 10 H 4.493001 4.799095 3.435471 2.143645 5.353668 11 H 2.769894 3.180049 3.156207 2.123459 3.886925 12 C 4.061551 3.753673 1.511272 2.577109 3.964173 13 H 3.872600 3.377893 2.141179 3.431865 3.687489 14 H 5.148361 4.831177 2.124090 3.155752 5.001671 15 C 4.083404 4.281828 2.446819 1.341702 4.271467 16 H 4.686321 4.999930 3.404725 2.112625 4.913662 17 C 4.193756 3.921640 1.341484 2.447283 3.628704 18 H 4.785570 4.401426 2.112600 3.405526 3.862733 19 O 1.394261 2.234059 4.765089 4.148218 3.295330 20 O 2.234618 1.391977 3.962788 4.823908 2.113167 21 C 2.212066 2.211083 4.886549 5.002688 3.218713 22 H 3.098084 3.095992 5.066799 5.145928 4.057200 23 H 2.760908 2.762543 5.866192 6.005854 3.680691 6 7 8 9 10 6 H 0.000000 7 H 3.928528 0.000000 8 H 5.195587 5.034763 0.000000 9 C 3.869726 2.229538 3.556013 0.000000 10 H 4.759392 2.487466 4.351067 1.098285 0.000000 11 H 3.156831 2.618608 4.041611 1.099672 1.745765 12 C 4.550955 3.554484 2.229148 1.553662 2.181028 13 H 4.590521 4.349112 2.486423 2.179417 2.721621 14 H 5.620523 4.039531 2.615336 2.191808 2.337934 15 C 3.838521 2.111755 3.441404 2.501982 3.298992 16 H 4.212963 2.442314 4.306081 3.493814 4.197036 17 C 4.214356 3.441199 2.112539 2.912556 3.826774 18 H 4.720727 4.306042 2.443790 3.996262 4.910074 19 O 2.115334 4.437746 5.384085 3.563736 4.189064 20 O 3.296070 5.542571 4.125493 3.964254 4.748044 21 C 3.219938 5.484995 5.257690 4.094633 4.682264 22 H 4.059130 5.604170 5.442640 3.996843 4.355627 23 H 3.679594 6.433841 6.159565 5.178487 5.760567 11 12 13 14 15 11 H 0.000000 12 C 2.189561 0.000000 13 H 2.334112 1.097420 0.000000 14 H 3.014992 1.102553 1.750658 0.000000 15 C 3.105761 2.910663 3.823295 3.504281 0.000000 16 H 4.028306 3.993707 4.906947 4.527783 1.087946 17 C 3.507080 2.501302 3.296498 3.103594 1.466816 18 H 4.533424 3.493412 4.196084 4.023981 2.203016 19 O 2.501795 4.213495 3.854068 5.199380 4.789909 20 O 3.243871 3.698312 2.955104 4.655090 5.085637 21 C 3.117927 4.289939 3.591424 5.209980 5.565659 22 H 3.069770 4.178524 3.382929 4.936864 5.881484 23 H 4.177072 5.367295 4.635260 6.291259 6.514955 16 17 18 19 20 16 H 0.000000 17 C 2.202746 0.000000 18 H 2.502704 1.088076 0.000000 19 O 5.496420 5.031208 5.799165 0.000000 20 O 5.958463 4.643036 5.252452 2.294201 0.000000 21 C 6.402308 5.468963 6.206323 1.426553 1.426255 22 H 6.799243 5.811292 6.654057 2.070034 2.070492 23 H 7.286668 6.401808 7.054802 2.071779 2.072432 21 22 23 21 C 0.000000 22 H 1.091516 0.000000 23 H 1.104426 1.813589 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): 1.8386709 0.6776022 0.6497920 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 600.5234139564 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= 1.14D-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= 0.000231 -0.000062 -0.000019 Rot= 1.000000 0.000021 -0.000054 -0.000028 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) = -500.530070740 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=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= 9.81D-02 1.16D-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= 2.13D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.66D-07 1.13D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-09 6.32D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-12 1.33D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.56D-16 2.70D-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 -0.000375889 -0.000061166 -0.000282198 2 6 -0.000140972 -0.000021450 -0.000022512 3 6 -0.000334142 -0.000001284 -0.000100335 4 6 0.000407666 -0.000015512 0.000473576 5 1 -0.000006987 -0.000003757 0.000006421 6 1 -0.000051257 -0.000013616 -0.000035520 7 1 0.000070822 -0.000044745 0.000070319 8 1 -0.000071095 0.000051991 -0.000037864 9 6 -0.000319093 -0.000089916 -0.000130106 10 1 -0.000153543 -0.000078109 -0.000215202 11 1 0.000219120 -0.000149530 -0.000058713 12 6 0.000708803 -0.000046192 0.000541479 13 1 0.000390445 0.000097687 0.000099565 14 1 -0.000005418 0.000166218 -0.000288962 15 6 0.000440996 -0.000067466 0.000333874 16 1 0.000053681 -0.000030280 0.000081384 17 6 -0.000297433 0.000121245 -0.000233392 18 1 -0.000097017 0.000049114 -0.000011719 19 8 -0.000425793 0.000036066 -0.000368349 20 8 0.000085162 0.000087639 0.000182179 21 6 -0.000093564 0.000014853 -0.000007601 22 1 -0.000000701 0.000017780 -0.000005858 23 1 -0.000003791 -0.000019572 0.000009536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708803 RMS 0.000208775 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= -0.0000543314 Current lowest Hessian eigenvalue = 0.0000029176 Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000363 at pt 15 Maximum DWI gradient std dev = 0.144924437 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26343 NET REACTION COORDINATE UP TO THIS POINT = 15.01344 # 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 -1.443739 0.658964 -1.258880 2 6 0 -1.407167 -0.670007 -1.218028 3 6 0 1.809577 -1.426566 0.276156 4 6 0 1.945757 1.425650 0.385335 5 1 0 -0.894615 -1.401995 -1.820431 6 1 0 -0.967345 1.381936 -1.900938 7 1 0 2.034580 2.509714 0.432423 8 1 0 1.743287 -2.511070 0.206914 9 6 0 1.015986 0.762388 1.374710 10 1 0 1.137131 1.226556 2.362485 11 1 0 -0.016664 0.990500 1.073096 12 6 0 1.207671 -0.772815 1.498708 13 1 0 0.243002 -1.242956 1.727484 14 1 0 1.859718 -1.003686 2.357591 15 6 0 2.597071 0.733019 -0.561698 16 1 0 3.229422 1.245699 -1.283449 17 6 0 2.469878 -0.725149 -0.657757 18 1 0 2.934562 -1.230705 -1.501823 19 8 0 -2.172301 1.152733 -0.177429 20 8 0 -2.115685 -1.139806 -0.115961 21 6 0 -2.859649 0.000800 0.307894 22 1 0 -2.907982 0.029470 1.397970 23 1 0 -3.869153 -0.035312 -0.138668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330102 0.000000 3 C 4.158106 3.626625 0.000000 4 C 3.844469 4.266691 2.857552 0.000000 5 H 2.205546 1.077685 3.421832 4.574789 0.000000 6 H 1.077905 2.206872 4.509847 3.703393 2.786045 7 H 4.287713 4.967920 3.945801 1.088715 5.381171 8 H 4.728087 3.917312 1.088732 3.945960 3.506950 9 C 3.605100 3.826972 2.574515 1.511043 4.306260 10 H 4.483006 4.784400 3.441513 2.145375 5.341728 11 H 2.754011 3.152782 3.132488 2.124492 3.855818 12 C 4.084637 3.772082 1.511395 2.572473 3.978964 13 H 3.921832 3.424524 2.143413 3.438342 3.729231 14 H 5.172630 4.854784 2.124550 3.130315 5.020046 15 C 4.101182 4.293387 2.446621 1.341946 4.281888 16 H 4.709915 5.017187 3.404311 2.113060 4.930144 17 C 4.194463 3.917706 1.341707 2.447178 3.623499 18 H 4.774872 4.386974 2.113094 3.405191 3.846226 19 O 1.394327 2.233978 4.765908 4.165284 3.295235 20 O 2.234581 1.391855 3.955208 4.829925 2.113048 21 C 2.211959 2.210910 4.882628 5.012796 3.218534 22 H 3.098245 3.095991 5.062990 5.151071 4.057197 23 H 2.760349 2.762106 5.861369 6.018486 3.680220 6 7 8 9 10 6 H 0.000000 7 H 3.965855 0.000000 8 H 5.190960 5.034280 0.000000 9 C 3.879086 2.231274 3.550808 0.000000 10 H 4.757072 2.485366 4.357036 1.098102 0.000000 11 H 3.146728 2.631743 4.013564 1.099715 1.746279 12 C 4.575067 3.549047 2.230952 1.552085 2.179122 13 H 4.639013 4.355394 2.484170 2.177925 2.702070 14 H 5.640793 4.010091 2.628911 2.190195 2.344384 15 C 3.862605 2.112183 3.441486 2.500073 3.305427 16 H 4.244137 2.443277 4.306170 3.492663 4.203675 17 C 4.218982 3.441266 2.113080 2.908176 3.835000 18 H 4.712756 4.306044 2.445048 3.990964 4.919529 19 O 2.115405 4.462193 5.376152 3.567447 4.172404 20 O 3.296061 5.553775 4.108074 3.955731 4.724741 21 C 3.219828 5.501239 5.244684 4.091291 4.658119 22 H 4.059314 5.613626 5.432059 3.991896 4.327383 23 H 3.678951 6.454251 6.143963 5.176024 5.736808 11 12 13 14 15 11 H 0.000000 12 C 2.188475 0.000000 13 H 2.341789 1.097250 0.000000 14 H 3.024486 1.102790 1.751586 0.000000 15 C 3.093616 2.905725 3.832293 3.475929 0.000000 16 H 4.019391 3.987766 4.917095 4.493662 1.087949 17 C 3.481694 2.499156 3.304009 3.089045 1.466853 18 H 4.502633 3.492135 4.203935 4.012718 2.203168 19 O 2.497380 4.235727 3.898937 5.228159 4.803201 20 O 3.218377 3.713022 2.995385 4.684102 5.090798 21 C 3.106060 4.308087 3.631612 5.242392 5.573879 22 H 3.064122 4.194331 3.414139 4.971845 5.885651 23 H 4.166814 5.385077 4.674478 6.323687 6.525438 16 17 18 19 20 16 H 0.000000 17 C 2.202871 0.000000 18 H 2.503439 1.088102 0.000000 19 O 5.514575 5.030605 5.789202 0.000000 20 O 5.968571 4.636041 5.237736 2.294062 0.000000 21 C 6.415523 5.464736 6.193914 1.426511 1.426225 22 H 6.807125 5.806621 6.643205 2.069982 2.070490 23 H 7.303511 6.397550 7.041143 2.071777 2.072456 21 22 23 21 C 0.000000 22 H 1.091524 0.000000 23 H 1.104455 1.813644 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): 1.8393265 0.6757489 0.6484550 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 600.3268181265 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= 1.17D-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= 0.000247 -0.000066 -0.000006 Rot= 1.000000 0.000010 -0.000065 -0.000023 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) = -500.530224496 A.U. after 10 cycles NFock= 10 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= 9.81D-02 1.16D-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= 2.12D-02 4.68D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.68D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-09 6.44D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-12 1.36D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.96D-16 2.85D-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 -0.000407601 -0.000064102 -0.000315148 2 6 -0.000165727 -0.000021635 -0.000051708 3 6 -0.000303940 0.000000960 -0.000073750 4 6 0.000401520 -0.000021770 0.000466167 5 1 -0.000010104 -0.000004136 0.000002870 6 1 -0.000058057 -0.000016321 -0.000038321 7 1 0.000068054 -0.000046223 0.000069617 8 1 -0.000068183 0.000053404 -0.000032339 9 6 -0.000239480 -0.000100391 -0.000082942 10 1 -0.000127798 -0.000070964 -0.000187918 11 1 0.000201277 -0.000134724 -0.000044683 12 6 0.000711273 -0.000048138 0.000520780 13 1 0.000370858 0.000093648 0.000083046 14 1 -0.000013567 0.000150634 -0.000272515 15 6 0.000404460 -0.000067541 0.000321541 16 1 0.000049110 -0.000029062 0.000075385 17 6 -0.000301873 0.000123386 -0.000222470 18 1 -0.000099066 0.000052431 -0.000006237 19 8 -0.000435591 0.000036865 -0.000393895 20 8 0.000101499 0.000096102 0.000174960 21 6 -0.000078258 0.000018305 0.000000575 22 1 0.000003031 0.000019083 -0.000006553 23 1 -0.000001837 -0.000019811 0.000013536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711273 RMS 0.000204181 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 = 0.000000444 at pt 13 Maximum DWI gradient std dev = 0.138734672 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26341 NET REACTION COORDINATE UP TO THIS POINT = 15.27685 # 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 -1.452561 0.657929 -1.265815 2 6 0 -1.410853 -0.670714 -1.219376 3 6 0 1.804321 -1.425898 0.273070 4 6 0 1.954927 1.424774 0.394217 5 1 0 -0.897506 -1.403326 -1.820324 6 1 0 -0.981091 1.380029 -1.912506 7 1 0 2.051908 2.507725 0.448758 8 1 0 1.727742 -2.509235 0.197528 9 6 0 1.014045 0.759057 1.371487 10 1 0 1.111943 1.228712 2.359049 11 1 0 -0.015772 0.972255 1.049782 12 6 0 1.223697 -0.771354 1.505598 13 1 0 0.269770 -1.248709 1.761990 14 1 0 1.899682 -0.986594 2.350172 15 6 0 2.604661 0.732616 -0.554588 16 1 0 3.244676 1.244161 -1.270369 17 6 0 2.463146 -0.723513 -0.661479 18 1 0 2.916246 -1.226566 -1.513334 19 8 0 -2.179107 1.153463 -0.183759 20 8 0 -2.114047 -1.138451 -0.113160 21 6 0 -2.861072 0.001120 0.308001 22 1 0 -2.906670 0.034070 1.398082 23 1 0 -3.871610 -0.040448 -0.135820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330108 0.000000 3 C 4.161464 3.624230 0.000000 4 C 3.867135 4.280564 2.857217 0.000000 5 H 2.205525 1.077676 3.417993 4.586798 0.000000 6 H 1.077925 2.206960 4.517576 3.734056 2.786136 7 H 4.317732 4.987571 3.945321 1.088652 5.398528 8 H 4.720872 3.903660 1.088664 3.945469 3.490944 9 C 3.612441 3.825826 2.570036 1.511124 4.303206 10 H 4.476842 4.772572 3.446397 2.147005 5.332230 11 H 2.743201 3.129645 3.109206 2.125604 3.828623 12 C 4.109250 3.791631 1.511515 2.567653 3.995078 13 H 3.971057 3.470896 2.145490 3.443555 3.770864 14 H 5.197821 4.878637 2.125190 3.105400 5.038945 15 C 4.119766 4.305303 2.446374 1.342187 4.292961 16 H 4.733680 5.034213 3.403827 2.113509 4.946647 17 C 4.195994 3.914321 1.341930 2.447022 3.619261 18 H 4.764353 4.372548 2.113611 3.404774 3.830169 19 O 1.394370 2.233906 4.767546 4.183049 3.295151 20 O 2.234537 1.391752 3.947836 4.835711 2.112946 21 C 2.211832 2.210741 4.878882 5.022755 3.218358 22 H 3.098384 3.096009 5.058715 5.155281 4.057214 23 H 2.759786 2.761639 5.856864 6.031280 3.679713 6 7 8 9 10 6 H 0.000000 7 H 4.005790 0.000000 8 H 5.188102 5.033696 0.000000 9 C 3.892401 2.233031 3.545317 0.000000 10 H 4.759188 2.483671 4.361608 1.097925 0.000000 11 H 3.142176 2.644655 3.985844 1.099759 1.746909 12 C 4.601410 3.543332 2.232787 1.550515 2.177414 13 H 4.687947 4.360206 2.482368 2.176595 2.683906 14 H 5.663054 3.981056 2.642324 2.188486 2.351210 15 C 3.888534 2.112641 3.441550 2.498103 3.311132 16 H 4.276437 2.444318 4.306250 3.491481 4.209687 17 C 4.225249 3.441314 2.113649 2.903593 3.841942 18 H 4.705626 4.306021 2.446391 3.985380 4.927398 19 O 2.115453 4.487270 5.368818 3.573593 4.159633 20 O 3.296055 5.564668 4.090834 3.948376 4.703434 21 C 3.219685 5.517269 5.231759 4.089254 4.636661 22 H 4.059489 5.622071 5.421025 3.987270 4.301148 23 H 3.678243 6.474796 6.128521 5.175017 5.715849 11 12 13 14 15 11 H 0.000000 12 C 2.187287 0.000000 13 H 2.349778 1.097079 0.000000 14 H 3.032666 1.102991 1.752506 0.000000 15 C 3.081898 2.900578 3.839779 3.448233 0.000000 16 H 4.010929 3.981538 4.925411 4.460223 1.087952 17 C 3.456744 2.496947 3.310579 3.075182 1.466890 18 H 4.472260 3.490829 4.210947 4.002208 2.203333 19 O 2.496894 4.258864 3.943776 5.257106 4.816540 20 O 3.195352 3.727690 3.034951 4.711803 5.095288 21 C 3.096623 4.326233 3.671284 5.273596 5.581521 22 H 3.059215 4.209537 3.444956 5.004922 5.888603 23 H 4.159171 5.402835 4.713025 6.354774 6.535677 16 17 18 19 20 16 H 0.000000 17 C 2.203016 0.000000 18 H 2.504274 1.088126 0.000000 19 O 5.532303 5.030086 5.778835 0.000000 20 O 5.977616 4.628555 5.222270 2.293923 0.000000 21 C 6.427796 5.460062 6.180767 1.426463 1.426199 22 H 6.813517 5.800918 6.631131 2.069929 2.070485 23 H 7.319764 6.393123 7.027048 2.071783 2.072474 21 22 23 21 C 0.000000 22 H 1.091532 0.000000 23 H 1.104487 1.813703 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): 1.8395520 0.6737045 0.6470219 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 600.0944705058 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= 1.20D-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= 0.000262 -0.000072 0.000012 Rot= 1.000000 0.000002 -0.000076 -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) = -500.530370270 A.U. after 10 cycles NFock= 10 Conv=0.62D-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= 9.81D-02 1.16D-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 4.46D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.65D-07 1.20D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-09 6.70D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-12 1.36D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.17D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.000431092 -0.000066388 -0.000339130 2 6 -0.000188888 -0.000019674 -0.000079036 3 6 -0.000256794 0.000002887 -0.000044396 4 6 0.000386550 -0.000025732 0.000442687 5 1 -0.000013247 -0.000004419 -0.000000749 6 1 -0.000064138 -0.000019678 -0.000039109 7 1 0.000063215 -0.000046707 0.000066006 8 1 -0.000061780 0.000053080 -0.000025441 9 6 -0.000149940 -0.000104093 -0.000028434 10 1 -0.000099879 -0.000062330 -0.000156828 11 1 0.000178558 -0.000115354 -0.000028954 12 6 0.000680691 -0.000054122 0.000482288 13 1 0.000339806 0.000087544 0.000063275 14 1 -0.000021797 0.000130052 -0.000248195 15 6 0.000357958 -0.000064200 0.000295746 16 1 0.000042813 -0.000026778 0.000066579 17 6 -0.000286137 0.000121221 -0.000201926 18 1 -0.000096449 0.000054086 0.000000756 19 8 -0.000438515 0.000035694 -0.000407757 20 8 0.000114336 0.000103023 0.000162928 21 6 -0.000062813 0.000021253 0.000009770 22 1 0.000006580 0.000020006 -0.000007831 23 1 0.000000962 -0.000019371 0.000017751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680691 RMS 0.000194162 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 = 0.000000413 at pt 11 Maximum DWI gradient std dev = 0.133786853 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26337 NET REACTION COORDINATE UP TO THIS POINT = 15.54022 # 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 -1.462632 0.656786 -1.273810 2 6 0 -1.415341 -0.671459 -1.221432 3 6 0 1.799698 -1.425180 0.270536 4 6 0 1.964304 1.423796 0.403391 5 1 0 -0.901476 -1.404745 -1.821102 6 1 0 -0.997035 1.377902 -1.925870 7 1 0 2.069300 2.505534 0.465373 8 1 0 1.713007 -2.507244 0.188944 9 6 0 1.013678 0.755661 1.369645 10 1 0 1.090743 1.229867 2.356687 11 1 0 -0.013221 0.955077 1.030059 12 6 0 1.239756 -0.770095 1.512448 13 1 0 0.296465 -1.253767 1.794342 14 1 0 1.937681 -0.970925 2.342807 15 6 0 2.611863 0.732207 -0.547631 16 1 0 3.258837 1.242571 -1.257981 17 6 0 2.456415 -0.721727 -0.664999 18 1 0 2.897786 -1.222078 -1.524594 19 8 0 -2.186483 1.154251 -0.190808 20 8 0 -2.112095 -1.136916 -0.110288 21 6 0 -2.862248 0.001502 0.308351 22 1 0 -2.904272 0.039134 1.398432 23 1 0 -3.874129 -0.046053 -0.131883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330118 0.000000 3 C 4.166819 3.623608 0.000000 4 C 3.891684 4.295596 2.856818 0.000000 5 H 2.205523 1.077669 3.416387 4.600185 0.000000 6 H 1.077948 2.207055 4.528044 3.767904 2.786257 7 H 4.349388 5.008126 3.944764 1.088588 5.416988 8 H 4.715445 3.891764 1.088594 3.944897 3.477256 9 C 3.623498 3.827595 2.565528 1.511205 4.303025 10 H 4.475339 4.764287 3.450205 2.148508 5.325789 11 H 2.738171 3.111393 3.086935 2.126739 3.806162 12 C 4.135471 3.812265 1.511627 2.562838 4.012506 13 H 4.019726 3.516285 2.147341 3.447576 3.811731 14 H 5.224125 4.902676 2.125957 3.081676 5.058374 15 C 4.139389 4.317715 2.446085 1.342412 4.304863 16 H 4.757695 5.051018 3.403284 2.113956 4.963223 17 C 4.198795 3.911859 1.342144 2.446814 3.616423 18 H 4.754605 4.358687 2.114129 3.404286 3.815190 19 O 1.394391 2.233845 4.770318 4.201757 3.295081 20 O 2.234491 1.391674 3.940843 4.841296 2.112868 21 C 2.211686 2.210577 4.875509 5.032649 3.218187 22 H 3.098499 3.096053 5.054077 5.158530 4.057262 23 H 2.759220 2.761139 5.852883 6.044359 3.679153 6 7 8 9 10 6 H 0.000000 7 H 4.048705 0.000000 8 H 5.187593 5.033022 0.000000 9 C 3.910316 2.234749 3.539727 0.000000 10 H 4.766658 2.482332 4.364897 1.097754 0.000000 11 H 3.143913 2.657007 3.959167 1.099821 1.747624 12 C 4.630244 3.537550 2.234573 1.549011 2.175958 13 H 4.736962 4.363652 2.480947 2.175446 2.667499 14 H 5.687807 3.953208 2.655162 2.186761 2.358173 15 C 3.916710 2.113112 3.441589 2.496136 3.316103 16 H 4.310085 2.445408 4.306308 3.490306 4.215046 17 C 4.233741 3.441339 2.114225 2.898955 3.847645 18 H 4.700058 4.305978 2.447767 3.979690 4.933739 19 O 2.115478 4.513118 5.362535 3.582585 4.151585 20 O 3.296059 5.575204 4.074155 3.942398 4.684635 21 C 3.219509 5.533083 5.219293 4.088753 4.618517 22 H 4.059660 5.629401 5.409821 3.983035 4.277410 23 H 3.677459 6.495511 6.113631 5.175711 5.698325 11 12 13 14 15 11 H 0.000000 12 C 2.186062 0.000000 13 H 2.357759 1.096905 0.000000 14 H 3.039541 1.103145 1.753398 0.000000 15 C 3.070805 2.895431 3.845778 3.421961 0.000000 16 H 4.003016 3.975272 4.931939 4.428395 1.087953 17 C 3.432783 2.494770 3.316144 3.062365 1.466924 18 H 4.442996 3.489552 4.217014 3.992702 2.203506 19 O 2.500651 4.282908 3.988033 5.286237 4.830070 20 O 3.175232 3.742023 3.072854 4.737712 5.099086 21 C 3.089842 4.344151 3.709628 5.303201 5.588607 22 H 3.054967 4.223839 3.474630 5.035530 5.890268 23 H 4.154393 5.420321 4.750029 6.384091 6.545734 16 17 18 19 20 16 H 0.000000 17 C 2.203173 0.000000 18 H 2.505181 1.088146 0.000000 19 O 5.549609 5.029976 5.768511 0.000000 20 O 5.985487 4.620754 5.206382 2.293788 0.000000 21 C 6.439047 5.455149 6.167238 1.426411 1.426178 22 H 6.818262 5.794275 6.618052 2.069877 2.070477 23 H 7.335383 6.388782 7.012953 2.071799 2.072489 21 22 23 21 C 0.000000 22 H 1.091540 0.000000 23 H 1.104523 1.813766 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): 1.8392335 0.6714192 0.6454468 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 599.8133294740 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= 1.22D-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 -0.000079 0.000034 Rot= 1.000000 -0.000005 -0.000087 -0.000018 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) = -500.530503853 A.U. after 10 cycles NFock= 10 Conv=0.65D-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= 9.82D-02 1.15D-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 4.46D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.75D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.59D-07 1.24D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-09 6.74D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.17D-16 3.07D-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 -0.000444029 -0.000067438 -0.000351482 2 6 -0.000206216 -0.000016482 -0.000099663 3 6 -0.000200030 0.000004638 -0.000017674 4 6 0.000363538 -0.000027582 0.000405147 5 1 -0.000016091 -0.000004608 -0.000004058 6 1 -0.000069198 -0.000023975 -0.000037282 7 1 0.000056766 -0.000045827 0.000059782 8 1 -0.000052398 0.000050548 -0.000018081 9 6 -0.000059046 -0.000099649 0.000026577 10 1 -0.000071405 -0.000052193 -0.000122450 11 1 0.000150961 -0.000092398 -0.000014759 12 6 0.000619897 -0.000061978 0.000424731 13 1 0.000294060 0.000077157 0.000042231 14 1 -0.000027454 0.000105002 -0.000214397 15 6 0.000305492 -0.000056807 0.000259699 16 1 0.000035627 -0.000023235 0.000055529 17 6 -0.000251748 0.000114432 -0.000172693 18 1 -0.000088951 0.000053542 0.000008285 19 8 -0.000433199 0.000032466 -0.000408374 20 8 0.000125216 0.000108562 0.000146780 21 6 -0.000046580 0.000023410 0.000019916 22 1 0.000009806 0.000020603 -0.000009909 23 1 0.000004984 -0.000018189 0.000022146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619897 RMS 0.000179412 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 = 0.000000229 at pt 21 Maximum DWI gradient std dev = 0.127463726 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26331 NET REACTION COORDINATE UP TO THIS POINT = 15.80353 # 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 -1.474157 0.655514 -1.282964 2 6 0 -1.420715 -0.672245 -1.224225 3 6 0 1.795884 -1.424428 0.268555 4 6 0 1.973978 1.422736 0.412821 5 1 0 -0.906641 -1.406258 -1.822817 6 1 0 -1.015535 1.375504 -1.941226 7 1 0 2.086721 2.503188 0.482100 8 1 0 1.699538 -2.505160 0.181256 9 6 0 1.015052 0.752306 1.369364 10 1 0 1.074143 1.230023 2.355773 11 1 0 -0.009019 0.939612 1.014391 12 6 0 1.255456 -0.769194 1.519115 13 1 0 0.322191 -1.258161 1.823650 14 1 0 1.972804 -0.957461 2.335888 15 6 0 2.618702 0.731849 -0.540915 16 1 0 3.271747 1.241057 -1.246518 17 6 0 2.449989 -0.719799 -0.668206 18 1 0 2.879813 -1.217318 -1.535278 19 8 0 -2.194561 1.155102 -0.198646 20 8 0 -2.109753 -1.135173 -0.107292 21 6 0 -2.863132 0.001944 0.309032 22 1 0 -2.900602 0.044736 1.399097 23 1 0 -3.876707 -0.052232 -0.126616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330132 0.000000 3 C 4.174511 3.625007 0.000000 4 C 3.918412 4.311937 2.856374 0.000000 5 H 2.205543 1.077664 3.417280 4.615111 0.000000 6 H 1.077974 2.207156 4.541676 3.805385 2.786409 7 H 4.382831 5.029615 3.944154 1.088525 5.436600 8 H 4.712340 3.882130 1.088524 3.944275 3.466419 9 C 3.638734 3.832625 2.561181 1.511288 4.306080 10 H 4.479320 4.760181 3.453042 2.149862 5.322978 11 H 2.739560 3.098769 3.066371 2.127809 3.789272 12 C 4.163199 3.833692 1.511719 2.558265 4.031007 13 H 4.066949 3.559572 2.148892 3.450514 3.850802 14 H 5.251602 4.926634 2.126787 3.059988 5.078134 15 C 4.160284 4.330737 2.445772 1.342611 4.317732 16 H 4.782029 5.067585 3.402709 2.114384 4.979892 17 C 4.203373 3.910724 1.342339 2.446561 3.615427 18 H 4.746390 4.346078 2.114618 3.403750 3.802053 19 O 1.394387 2.233796 4.774505 4.221639 3.295031 20 O 2.234446 1.391623 3.934327 4.846677 2.112815 21 C 2.211529 2.210424 4.872639 5.042525 3.218023 22 H 3.098588 3.096118 5.049113 5.160732 4.057338 23 H 2.758675 2.760626 5.849561 6.057808 3.678556 6 7 8 9 10 6 H 0.000000 7 H 4.094896 0.000000 8 H 5.190000 5.032292 0.000000 9 C 3.933404 2.236358 3.534290 0.000000 10 H 4.780389 2.481313 4.367063 1.097591 0.000000 11 H 3.152578 2.668376 3.934430 1.099914 1.748394 12 C 4.661661 3.531980 2.236214 1.547637 2.174796 13 H 4.785393 4.365898 2.479829 2.174490 2.653233 14 H 5.715470 3.927543 2.666924 2.185122 2.364968 15 C 3.947511 2.113576 3.441601 2.494249 3.320337 16 H 4.345283 2.446505 4.306335 3.489182 4.219726 17 C 4.245083 3.441339 2.114775 2.894448 3.852169 18 H 4.696941 4.305923 2.449096 3.974129 4.938644 19 O 2.115481 4.539838 5.357784 3.594790 4.149108 20 O 3.296077 5.585289 4.058426 3.937956 4.668837 21 C 3.219308 5.548624 5.207673 4.089947 4.604288 22 H 4.059825 5.635447 5.398740 3.979182 4.256610 23 H 3.676620 6.516378 6.099684 5.178276 5.684835 11 12 13 14 15 11 H 0.000000 12 C 2.184870 0.000000 13 H 2.365334 1.096728 0.000000 14 H 3.045137 1.103246 1.754233 0.000000 15 C 3.060565 2.890552 3.850359 3.398080 0.000000 16 H 3.995749 3.969290 4.936790 4.399360 1.087951 17 C 3.410498 2.492733 3.320648 3.051027 1.466952 18 H 4.415712 3.488362 4.222025 3.984484 2.203676 19 O 2.508882 4.307694 4.030826 5.315422 4.843943 20 O 3.158480 3.755498 3.107734 4.761090 5.102165 21 C 3.085890 4.361390 3.745426 5.330561 5.595148 22 H 3.051238 4.236708 3.502025 5.062812 5.890542 23 H 4.152670 5.437054 4.784197 6.410939 6.555666 16 17 18 19 20 16 H 0.000000 17 C 2.203336 0.000000 18 H 2.506113 1.088158 0.000000 19 O 5.566502 5.030664 5.758839 0.000000 20 O 5.992065 4.612852 5.190535 2.293665 0.000000 21 C 6.449177 5.450245 6.153820 1.426359 1.426164 22 H 6.821170 5.786802 6.604281 2.069829 2.070468 23 H 7.350318 6.384829 6.999450 2.071825 2.072502 21 22 23 21 C 0.000000 22 H 1.091548 0.000000 23 H 1.104562 1.813832 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): 1.8382717 0.6688602 0.6436935 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 599.4727071073 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= 1.25D-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= 0.000277 -0.000089 0.000061 Rot= 1.000000 -0.000013 -0.000095 -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) = -500.530622591 A.U. after 10 cycles NFock= 10 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=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= 9.83D-02 1.15D-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 4.46D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.72D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.51D-07 1.27D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-09 6.62D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.98D-16 3.05D-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 -0.000443452 -0.000068207 -0.000350217 2 6 -0.000216253 -0.000011386 -0.000111548 3 6 -0.000142551 0.000005774 0.000000534 4 6 0.000334034 -0.000027691 0.000357074 5 1 -0.000018079 -0.000004719 -0.000006467 6 1 -0.000072698 -0.000029432 -0.000032065 7 1 0.000049349 -0.000043331 0.000051585 8 1 -0.000041387 0.000045663 -0.000011482 9 6 0.000021984 -0.000087358 0.000072214 10 1 -0.000044996 -0.000040732 -0.000086707 11 1 0.000119901 -0.000068966 -0.000004164 12 6 0.000533866 -0.000066872 0.000347981 13 1 0.000239355 0.000060486 0.000028337 14 1 -0.000027307 0.000077170 -0.000171190 15 6 0.000252764 -0.000045780 0.000219082 16 1 0.000028606 -0.000018650 0.000043485 17 6 -0.000203158 0.000103559 -0.000137443 18 1 -0.000076884 0.000050269 0.000014602 19 8 -0.000419123 0.000026948 -0.000394273 20 8 0.000132944 0.000113485 0.000126690 21 6 -0.000030010 0.000024937 0.000030398 22 1 0.000012505 0.000020953 -0.000013135 23 1 0.000010589 -0.000016120 0.000026709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533866 RMS 0.000161214 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 = 0.000000229 at pt 9 Maximum DWI gradient std dev = 0.117983908 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26325 NET REACTION COORDINATE UP TO THIS POINT = 16.06678 # 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 -1.487176 0.654111 -1.293232 2 6 0 -1.427000 -0.673060 -1.227737 3 6 0 1.793001 -1.423677 0.267082 4 6 0 1.983896 1.421622 0.422364 5 1 0 -0.913047 -1.407849 -1.825478 6 1 0 -1.036629 1.372813 -1.958487 7 1 0 2.103910 2.500760 0.498593 8 1 0 1.687757 -2.503073 0.174510 9 6 0 1.018164 0.749094 1.370682 10 1 0 1.062452 1.229249 2.356519 11 1 0 -0.003349 0.926354 1.002996 12 6 0 1.270417 -0.768769 1.525452 13 1 0 0.346185 -1.262019 1.849409 14 1 0 2.004414 -0.946748 2.329732 15 6 0 2.625190 0.731590 -0.534531 16 1 0 3.283270 1.239752 -1.236193 17 6 0 2.444225 -0.717772 -0.670969 18 1 0 2.863105 -1.212424 -1.545014 19 8 0 -2.203357 1.156011 -0.207220 20 8 0 -2.107016 -1.133209 -0.104182 21 6 0 -2.863667 0.002454 0.310139 22 1 0 -2.895488 0.050883 1.400157 23 1 0 -3.879312 -0.058954 -0.119793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330148 0.000000 3 C 4.184656 3.628543 0.000000 4 C 3.947238 4.329520 2.855920 0.000000 5 H 2.205581 1.077663 3.420783 4.631521 0.000000 6 H 1.078002 2.207257 4.558544 3.846350 2.786583 7 H 4.417766 5.051800 3.943535 1.088463 5.457157 8 H 4.711930 3.875172 1.088459 3.943649 3.458851 9 C 3.658168 3.840981 2.557194 1.511370 4.312473 10 H 4.489106 4.760572 3.455063 2.151051 5.324095 11 H 2.747458 3.092099 3.048129 2.128748 3.778402 12 C 4.192122 3.855551 1.511784 2.554148 4.050268 13 H 4.112051 3.599984 2.150155 3.452605 3.887381 14 H 5.280135 4.950263 2.127600 3.040995 5.098036 15 C 4.182486 4.344401 2.445464 1.342777 4.331612 16 H 4.806599 5.083854 3.402145 2.114772 4.996612 17 C 4.210130 3.911314 1.342510 2.446281 3.616680 18 H 4.740495 4.335502 2.115051 3.403202 3.791593 19 O 1.394360 2.233760 4.780233 4.242642 3.295001 20 O 2.234403 1.391594 3.928403 4.851802 2.112782 21 C 2.211376 2.210292 4.870345 5.052277 3.217877 22 H 3.098641 3.096187 5.043820 5.161724 4.057424 23 H 2.758212 2.760162 5.846989 6.071511 3.677989 6 7 8 9 10 6 H 0.000000 7 H 4.143971 0.000000 8 H 5.195618 5.031556 0.000000 9 C 3.961637 2.237793 3.529274 0.000000 10 H 4.800628 2.480578 4.368340 1.097444 0.000000 11 H 3.168182 2.678380 3.912442 1.100047 1.749201 12 C 4.695388 3.526893 2.237638 1.546446 2.173936 13 H 4.832658 4.367242 2.478975 2.173778 2.641328 14 H 5.746054 3.904905 2.677201 2.183654 2.371281 15 C 3.980922 2.114011 3.441593 2.492524 3.323850 16 H 4.381888 2.447552 4.306331 3.488159 4.223709 17 C 4.259648 3.441314 2.115272 2.890275 3.855629 18 H 4.697056 4.305861 2.450302 3.968960 4.942274 19 O 2.115465 4.567173 5.354939 3.610201 4.152545 20 O 3.296107 5.594727 4.044070 3.935104 4.656371 21 C 3.219101 5.563620 5.197261 4.092778 4.594247 22 H 4.059969 5.639921 5.388046 3.975556 4.238923 23 H 3.675812 6.537085 6.087084 5.182637 5.675616 11 12 13 14 15 11 H 0.000000 12 C 2.183777 0.000000 13 H 2.372249 1.096562 0.000000 14 H 3.049566 1.103311 1.754944 0.000000 15 C 3.051416 2.886176 3.853765 3.377304 0.000000 16 H 3.989242 3.963889 4.940270 4.374023 1.087947 17 C 3.390565 2.490921 3.324196 3.041393 1.466974 18 H 4.391273 3.487297 4.226044 3.977636 2.203830 19 O 2.521388 4.332901 4.071456 5.344442 4.858202 20 O 3.145323 3.767702 3.138680 4.781482 5.104552 21 C 3.084649 4.377490 3.777750 5.355180 5.601129 22 H 3.047729 4.247623 3.526186 5.086101 5.889335 23 H 4.153862 5.452557 4.814555 6.434795 6.565478 16 17 18 19 20 16 H 0.000000 17 C 2.203492 0.000000 18 H 2.507006 1.088161 0.000000 19 O 5.582909 5.032509 5.750496 0.000000 20 O 5.997298 4.605175 5.175362 2.293562 0.000000 21 C 6.458087 5.445642 6.141126 1.426311 1.426153 22 H 6.822082 5.778662 6.590248 2.069786 2.070458 23 H 7.364480 6.381611 6.987269 2.071861 2.072510 21 22 23 21 C 0.000000 22 H 1.091557 0.000000 23 H 1.104602 1.813896 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): 1.8366284 0.6660297 0.6417487 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 599.0685572158 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= 1.27D-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= 0.000276 -0.000100 0.000093 Rot= 1.000000 -0.000022 -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) = -500.530725940 A.U. after 10 cycles NFock= 10 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=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= 9.85D-02 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= 2.03D-02 4.46D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.43D-07 1.29D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-09 6.43D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.70D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.000428914 -0.000067917 -0.000334603 2 6 -0.000217545 -0.000005389 -0.000114123 3 6 -0.000090969 0.000005808 0.000009995 4 6 0.000299436 -0.000027088 0.000304043 5 1 -0.000019161 -0.000004785 -0.000007832 6 1 -0.000073845 -0.000035278 -0.000023754 7 1 0.000041738 -0.000038722 0.000042618 8 1 -0.000030665 0.000038784 -0.000006676 9 6 0.000081197 -0.000073177 0.000100345 10 1 -0.000024290 -0.000029341 -0.000054079 11 1 0.000089006 -0.000048431 0.000002211 12 6 0.000440548 -0.000068006 0.000269612 13 1 0.000182104 0.000043390 0.000018403 14 1 -0.000021667 0.000051842 -0.000126925 15 6 0.000205355 -0.000033290 0.000180776 16 1 0.000022759 -0.000013627 0.000032248 17 6 -0.000150136 0.000089702 -0.000101655 18 1 -0.000062253 0.000044346 0.000017752 19 8 -0.000395917 0.000019788 -0.000365946 20 8 0.000136294 0.000116689 0.000104175 21 6 -0.000015028 0.000026815 0.000039954 22 1 0.000014473 0.000020988 -0.000017588 23 1 0.000017481 -0.000013101 0.000031046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440548 RMS 0.000142135 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 = 0.000000157 at pt 9 Maximum DWI gradient std dev = 0.104767089 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26323 NET REACTION COORDINATE UP TO THIS POINT = 16.33001 # 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 -1.501597 0.652586 -1.304437 2 6 0 -1.434143 -0.673883 -1.231867 3 6 0 1.791109 -1.422970 0.266025 4 6 0 1.993953 1.420479 0.431855 5 1 0 -0.920640 -1.409488 -1.828997 6 1 0 -1.060105 1.369830 -1.977341 7 1 0 2.120618 2.498323 0.514542 8 1 0 1.677930 -2.501079 0.168644 9 6 0 1.022772 0.746083 1.373382 10 1 0 1.055329 1.227672 2.358838 11 1 0 0.003452 0.915472 0.995517 12 6 0 1.284294 -0.768881 1.531299 13 1 0 0.367789 -1.265441 1.871261 14 1 0 2.032069 -0.939006 2.324569 15 6 0 2.631411 0.731457 -0.528507 16 1 0 3.293502 1.238752 -1.227012 17 6 0 2.439444 -0.715702 -0.673206 18 1 0 2.848341 -1.207535 -1.553540 19 8 0 -2.212804 1.156970 -0.216368 20 8 0 -2.103898 -1.131018 -0.100957 21 6 0 -2.863797 0.003049 0.311765 22 1 0 -2.888852 0.057544 1.401684 23 1 0 -3.881878 -0.066117 -0.111272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330164 0.000000 3 C 4.197165 3.634153 0.000000 4 C 3.977843 4.348123 2.855494 0.000000 5 H 2.205634 1.077666 3.426789 4.649196 0.000000 6 H 1.078032 2.207351 4.578411 3.890252 2.786767 7 H 4.453747 5.074363 3.942952 1.088406 5.478358 8 H 4.714336 3.871057 1.088399 3.943066 3.454665 9 C 3.681289 3.852280 2.553697 1.511449 4.321871 10 H 4.504239 4.765139 3.456463 2.152081 5.328886 11 H 2.761172 3.090950 3.032521 2.129517 3.773230 12 C 4.221748 3.877373 1.511824 2.550626 4.069853 13 H 4.154334 3.636799 2.151148 3.454051 3.920805 14 H 5.309392 4.973244 2.128353 3.025060 5.117808 15 C 4.205953 4.358719 2.445188 1.342907 4.346492 16 H 4.831413 5.099885 3.401633 2.115110 5.013438 17 C 4.219297 3.913889 1.342654 2.445995 3.620408 18 H 4.737517 4.327578 2.115412 3.402680 3.784427 19 O 1.394315 2.233736 4.787496 4.264556 3.294991 20 O 2.234362 1.391583 3.923136 4.856585 2.112763 21 C 2.211243 2.210191 4.868652 5.061746 3.217760 22 H 3.098651 3.096249 5.038222 5.161390 4.057504 23 H 2.757883 2.759804 5.845185 6.085257 3.677520 6 7 8 9 10 6 H 0.000000 7 H 4.195232 0.000000 8 H 5.204424 5.030869 0.000000 9 C 3.994344 2.239021 3.524867 0.000000 10 H 4.826771 2.480085 4.369001 1.097320 0.000000 11 H 3.189903 2.686847 3.893638 1.100222 1.750016 12 C 4.730840 3.522479 2.238814 1.545460 2.173355 13 H 4.878040 4.367953 2.478342 2.173273 2.631740 14 H 5.779160 3.885778 2.685796 2.182421 2.376908 15 C 4.016707 2.114397 3.441575 2.491007 3.326714 16 H 4.419736 2.448506 4.306306 3.487260 4.227039 17 C 4.277506 3.441272 2.115700 2.886571 3.858207 18 H 4.700891 4.305802 2.451333 3.964366 4.944879 19 O 2.115431 4.594780 5.354193 3.628373 4.161416 20 O 3.296144 5.603346 4.031374 3.933605 4.647013 21 C 3.218913 5.577804 5.188297 4.096895 4.588002 22 H 4.060076 5.642624 5.377959 3.971862 4.223968 23 H 3.675127 6.557282 6.076089 5.188396 5.670216 11 12 13 14 15 11 H 0.000000 12 C 2.182811 0.000000 13 H 2.378245 1.096416 0.000000 14 H 3.052991 1.103353 1.755527 0.000000 15 C 3.043465 2.882454 3.856226 3.360015 0.000000 16 H 3.983538 3.959266 4.942679 4.352880 1.087943 17 C 3.373340 2.489385 3.326902 3.033558 1.466990 18 H 4.370154 3.486386 4.229155 3.972170 2.203961 19 O 2.537475 4.358090 4.109226 5.372935 4.872876 20 O 3.135491 3.778260 3.164957 4.798570 5.106346 21 C 3.085636 4.392016 3.805817 5.376649 5.606599 22 H 3.044082 4.256164 3.546336 5.104928 5.886689 23 H 4.157438 5.466375 4.840298 6.455233 6.575192 16 17 18 19 20 16 H 0.000000 17 C 2.203635 0.000000 18 H 2.507810 1.088157 0.000000 19 O 5.598884 5.035774 5.744050 0.000000 20 O 6.001312 4.598034 5.161446 2.293484 0.000000 21 C 6.465843 5.441611 6.129714 1.426271 1.426146 22 H 6.821055 5.770079 6.576409 2.069751 2.070450 23 H 7.377916 6.379407 6.977021 2.071906 2.072518 21 22 23 21 C 0.000000 22 H 1.091568 0.000000 23 H 1.104642 1.813954 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): 1.8343842 0.6629661 0.6396234 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 598.6065779305 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= 1.29D-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= 0.000270 -0.000112 0.000125 Rot= 1.000000 -0.000031 -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) = -500.530814617 A.U. after 10 cycles NFock= 10 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=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= 9.86D-02 1.20D-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 4.45D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.65D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.36D-07 1.30D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-09 6.23D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.40D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000401291 -0.000066596 -0.000305944 2 6 -0.000209779 0.000000542 -0.000107571 3 6 -0.000049077 0.000004848 0.000012007 4 6 0.000261615 -0.000025840 0.000251686 5 1 -0.000019294 -0.000004751 -0.000008082 6 1 -0.000073170 -0.000040725 -0.000013751 7 1 0.000034502 -0.000032968 0.000034085 8 1 -0.000021379 0.000031188 -0.000003763 9 6 0.000112744 -0.000059589 0.000108776 10 1 -0.000010540 -0.000020120 -0.000029500 11 1 0.000062948 -0.000032254 0.000005227 12 6 0.000349087 -0.000064344 0.000197737 13 1 0.000128478 0.000027896 0.000011745 14 1 -0.000013298 0.000031677 -0.000087156 15 6 0.000167373 -0.000021825 0.000148574 16 1 0.000018302 -0.000009212 0.000023364 17 6 -0.000099289 0.000074866 -0.000069603 18 1 -0.000047141 0.000036891 0.000017797 19 8 -0.000364503 0.000011792 -0.000325925 20 8 0.000135732 0.000117974 0.000081539 21 6 -0.000002689 0.000029201 0.000047193 22 1 0.000015452 0.000020714 -0.000023075 23 1 0.000025216 -0.000009366 0.000034639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401291 RMS 0.000123253 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 = 0.000000084 at pt 9 Maximum DWI gradient std dev = 0.089818202 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26326 NET REACTION COORDINATE UP TO THIS POINT = 16.59326 # 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 -1.517268 0.650951 -1.316345 2 6 0 -1.442025 -0.674691 -1.236449 3 6 0 1.790179 -1.422343 0.265237 4 6 0 2.004051 1.419316 0.441165 5 1 0 -0.929279 -1.411146 -1.833194 6 1 0 -1.085709 1.366563 -1.997432 7 1 0 2.136698 2.495916 0.529793 8 1 0 1.670095 -2.499249 0.163467 9 6 0 1.028427 0.743281 1.377023 10 1 0 1.051834 1.225435 2.362352 11 1 0 0.010970 0.906852 0.991063 12 6 0 1.296775 -0.769524 1.536478 13 1 0 0.386518 -1.268524 1.889042 14 1 0 2.055530 -0.934116 2.320474 15 6 0 2.637575 0.731448 -0.522753 16 1 0 3.302860 1.238082 -1.218692 17 6 0 2.435914 -0.713643 -0.674871 18 1 0 2.836072 -1.202760 -1.560706 19 8 0 -2.222801 1.157976 -0.225888 20 8 0 -2.100382 -1.128590 -0.097566 21 6 0 -2.863476 0.003753 0.313988 22 1 0 -2.880708 0.064698 1.403729 23 1 0 -3.884307 -0.073615 -0.101018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330178 0.000000 3 C 4.211788 3.641591 0.000000 4 C 4.009853 4.367459 2.855121 0.000000 5 H 2.205699 1.077673 3.434965 4.667831 0.000000 6 H 1.078064 2.207436 4.600913 3.936516 2.786954 7 H 4.490389 5.097021 3.942438 1.088356 5.499914 8 H 4.719416 3.869634 1.088349 3.942561 3.453602 9 C 3.707199 3.865748 2.550737 1.511520 4.333550 10 H 4.523620 4.772964 3.457423 2.152967 5.336570 11 H 2.779412 3.094234 3.019529 2.130112 3.772746 12 C 4.251493 3.898607 1.511844 2.547738 4.089215 13 H 4.193244 3.669454 2.151898 3.455031 3.950532 14 H 5.338894 4.995187 2.129032 3.012158 5.137081 15 C 4.230720 4.373754 2.444959 1.343001 4.362386 16 H 4.856737 5.115951 3.401193 2.115391 5.030609 17 C 4.230988 3.918584 1.342771 2.445722 3.626672 18 H 4.737882 4.322743 2.115698 3.402209 3.780944 19 O 1.394255 2.233722 4.796171 4.287137 3.294999 20 O 2.234326 1.391586 3.918467 4.860908 2.112753 21 C 2.211137 2.210127 4.867507 5.070780 3.217677 22 H 3.098623 3.096295 5.032358 5.159689 4.057568 23 H 2.757696 2.759572 5.844057 6.098817 3.677175 6 7 8 9 10 6 H 0.000000 7 H 4.248084 0.000000 8 H 5.216171 5.030267 0.000000 9 C 4.030508 2.240043 3.521144 0.000000 10 H 4.857646 2.479783 4.369280 1.097221 0.000000 11 H 3.216386 2.693810 3.878032 1.100427 1.750808 12 C 4.767349 3.518805 2.239748 1.544674 2.173000 13 H 4.920956 4.368260 2.477875 2.172917 2.624214 14 H 5.814192 3.870174 2.692746 2.181445 2.381768 15 C 4.054737 2.114728 3.441558 2.489708 3.329028 16 H 4.458978 2.449343 4.306266 3.486490 4.229794 17 C 4.298634 3.441223 2.116052 2.883386 3.860107 18 H 4.708770 4.305754 2.452174 3.960417 4.946718 19 O 2.115385 4.622377 5.355514 3.648531 4.174539 20 O 3.296186 5.611014 4.020366 3.932907 4.639946 21 C 3.218752 5.590992 5.180824 4.101689 4.584534 22 H 4.060144 5.643487 5.368601 3.967685 4.210838 23 H 3.674595 6.576695 6.066715 5.194890 5.667558 11 12 13 14 15 11 H 0.000000 12 C 2.181974 0.000000 13 H 2.383204 1.096298 0.000000 14 H 3.055606 1.103382 1.756008 0.000000 15 C 3.036685 2.879427 3.857966 3.346166 0.000000 16 H 3.978601 3.955481 4.944304 4.335894 1.087940 17 C 3.358823 2.488137 3.328899 3.027440 1.467003 18 H 4.352377 3.485639 4.231477 3.967994 2.204067 19 O 2.556124 4.382762 4.143594 5.400457 4.888078 20 O 3.128250 3.786780 3.186042 4.812104 5.107716 21 C 3.088116 4.404557 3.829091 5.394646 5.611705 22 H 3.039954 4.262031 3.561989 5.119033 5.882799 23 H 4.162589 5.478074 4.860873 6.471921 6.584902 16 17 18 19 20 16 H 0.000000 17 C 2.203763 0.000000 18 H 2.508501 1.088147 0.000000 19 O 5.614714 5.040652 5.739948 0.000000 20 O 6.004423 4.591672 5.149258 2.293433 0.000000 21 C 6.472741 5.438385 6.120048 1.426240 1.426145 22 H 6.818389 5.761325 6.563223 2.069722 2.070442 23 H 7.390881 6.378412 6.969157 2.071958 2.072528 21 22 23 21 C 0.000000 22 H 1.091580 0.000000 23 H 1.104678 1.814003 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): 1.8317362 0.6597308 0.6373447 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 598.1004061597 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= 0.000255 -0.000122 0.000148 Rot= 1.000000 -0.000038 -0.000111 -0.000015 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) = -500.530889735 A.U. after 10 cycles NFock= 10 Conv=0.41D-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= 9.88D-02 1.22D-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 4.45D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.29D-07 1.31D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-09 6.07D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.11D-16 2.81D-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 -0.000363753 -0.000064598 -0.000268160 2 6 -0.000194425 0.000006104 -0.000093630 3 6 -0.000018998 0.000003339 0.000008571 4 6 0.000222547 -0.000023733 0.000204180 5 1 -0.000018547 -0.000004639 -0.000007328 6 1 -0.000071805 -0.000045826 -0.000003009 7 1 0.000027897 -0.000027321 0.000026770 8 1 -0.000014048 0.000024198 -0.000002439 9 6 0.000118304 -0.000047290 0.000100410 10 1 -0.000002923 -0.000013881 -0.000014419 11 1 0.000043992 -0.000020667 0.000006050 12 6 0.000263426 -0.000057092 0.000135892 13 1 0.000083514 0.000015507 0.000007370 14 1 -0.000005638 0.000017292 -0.000055366 15 6 0.000140807 -0.000013309 0.000123697 16 1 0.000015160 -0.000006119 0.000017440 17 6 -0.000053761 0.000060994 -0.000043226 18 1 -0.000032960 0.000029106 0.000015598 19 8 -0.000327526 0.000003494 -0.000278777 20 8 0.000133223 0.000117713 0.000060892 21 6 0.000006802 0.000031857 0.000051481 22 1 0.000015379 0.000020182 -0.000029215 23 1 0.000033333 -0.000005309 0.000037219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363753 RMS 0.000105187 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 = 0.000000066 at pt 7 Maximum DWI gradient std dev = 0.078778541 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26330 NET REACTION COORDINATE UP TO THIS POINT = 16.85656 # 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 -1.534053 0.649211 -1.328732 2 6 0 -1.450489 -0.675470 -1.241277 3 6 0 1.790081 -1.421814 0.264515 4 6 0 2.014118 1.418126 0.450224 5 1 0 -0.938762 -1.412798 -1.837837 6 1 0 -1.113290 1.363007 -2.018477 7 1 0 2.152113 2.493544 0.544346 8 1 0 1.664060 -2.497606 0.158662 9 6 0 1.034553 0.740675 1.381028 10 1 0 1.050687 1.222666 2.366498 11 1 0 0.018772 0.900253 0.988419 12 6 0 1.307515 -0.770649 1.540762 13 1 0 0.401961 -1.271332 1.902646 14 1 0 2.074591 -0.931766 2.317381 15 6 0 2.644017 0.731530 -0.517059 16 1 0 3.312051 1.237700 -1.210695 17 6 0 2.433894 -0.711639 -0.675932 18 1 0 2.826789 -1.198164 -1.566419 19 8 0 -2.233247 1.159022 -0.235582 20 8 0 -2.096379 -1.125905 -0.093894 21 6 0 -2.862644 0.004584 0.316884 22 1 0 -2.871114 0.072344 1.406338 23 1 0 -3.886465 -0.081400 -0.089051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330192 0.000000 3 C 4.228173 3.650443 0.000000 4 C 4.042949 4.387234 2.854811 0.000000 5 H 2.205774 1.077683 3.444786 4.687095 0.000000 6 H 1.078097 2.207517 4.625673 3.984747 2.787146 7 H 4.527451 5.119555 3.942005 1.088313 5.521577 8 H 4.726809 3.870455 1.088308 3.942145 3.455068 9 C 3.734823 3.880384 2.548290 1.511584 4.346551 10 H 4.545817 4.782765 3.458080 2.153720 5.346027 11 H 2.800621 3.100512 3.008915 2.130552 3.775553 12 C 4.280714 3.918595 1.511851 2.545446 4.107682 13 H 4.228291 3.697414 2.152440 3.455687 3.976024 14 H 5.368048 5.015568 2.129637 3.001987 5.155339 15 C 4.256977 4.389660 2.444782 1.343065 4.379372 16 H 4.883132 5.132538 3.400832 2.115617 5.048550 17 C 4.245311 3.925475 1.342864 2.445474 3.635444 18 H 4.741965 4.321346 2.115916 3.401802 3.781416 19 O 1.394187 2.233717 4.806036 4.310172 3.295022 20 O 2.234295 1.391601 3.914153 4.864602 2.112752 21 C 2.211053 2.210095 4.866745 5.079242 3.217626 22 H 3.098567 3.096331 5.026232 5.156625 4.057623 23 H 2.757616 2.759442 5.843363 6.111978 3.676931 6 7 8 9 10 6 H 0.000000 7 H 4.302214 0.000000 8 H 5.230482 5.029764 0.000000 9 C 4.069050 2.240877 3.518084 0.000000 10 H 4.891881 2.479619 4.369347 1.097145 0.000000 11 H 3.246095 2.699430 3.865348 1.100645 1.751542 12 C 4.804266 3.515842 2.240470 1.544060 2.172810 13 H 4.960941 4.368330 2.477524 2.172655 2.618402 14 H 5.850490 3.857773 2.698233 2.180709 2.385869 15 C 4.095165 2.115005 3.441545 2.488613 3.330889 16 H 4.500207 2.450055 4.306219 3.485837 4.232057 17 C 4.323089 3.441175 2.116333 2.880704 3.861500 18 H 4.721036 4.305720 2.452833 3.957101 4.948009 19 O 2.115332 4.649799 5.358672 3.669736 4.190358 20 O 3.296235 5.617603 4.010767 3.932208 4.633934 21 C 3.218612 5.603076 5.174654 4.106383 4.582445 22 H 4.060187 5.642522 5.359958 3.962517 4.198294 23 H 3.674166 6.595147 6.058691 5.201285 5.666196 11 12 13 14 15 11 H 0.000000 12 C 2.181251 0.000000 13 H 2.387138 1.096209 0.000000 14 H 3.057585 1.103404 1.756417 0.000000 15 C 3.030981 2.877048 3.859177 3.335395 0.000000 16 H 3.974376 3.952486 4.945378 4.322640 1.087938 17 C 3.346801 2.487156 3.330327 3.022826 1.467014 18 H 4.337685 3.485044 4.233150 3.964930 2.204151 19 O 2.576186 4.406362 4.174082 5.426462 4.904048 20 O 3.122593 3.792731 3.201410 4.821715 5.108864 21 C 3.091237 4.414646 3.847109 5.408792 5.616692 22 H 3.035051 4.264933 3.572787 5.128180 5.877980 23 H 4.168388 5.487147 4.875796 6.484460 6.594789 16 17 18 19 20 16 H 0.000000 17 C 2.203873 0.000000 18 H 2.509075 1.088136 0.000000 19 O 5.630930 5.047325 5.738590 0.000000 20 O 6.007079 4.586258 5.139176 2.293404 0.000000 21 C 6.479270 5.436173 6.112535 1.426214 1.426151 22 H 6.814577 5.752703 6.551151 2.069697 2.070438 23 H 7.403833 6.378759 6.964019 2.072015 2.072540 21 22 23 21 C 0.000000 22 H 1.091592 0.000000 23 H 1.104710 1.814046 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): 1.8289634 0.6563972 0.6349497 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 597.5688388084 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= 0.000230 -0.000132 0.000159 Rot= 1.000000 -0.000044 -0.000109 -0.000013 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) = -500.530952580 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= 9.90D-02 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= 1.93D-02 4.44D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.24D-07 1.30D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-09 5.95D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.86D-16 2.75D-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 -0.000321603 -0.000062765 -0.000226692 2 6 -0.000174360 0.000011469 -0.000075078 3 6 -0.000000678 0.000001775 0.000001389 4 6 0.000184456 -0.000020644 0.000164131 5 1 -0.000017144 -0.000004501 -0.000005858 6 1 -0.000069912 -0.000051112 0.000008605 7 1 0.000022071 -0.000022573 0.000021000 8 1 -0.000008718 0.000018707 -0.000002300 9 6 0.000104783 -0.000036173 0.000080545 10 1 0.000000193 -0.000010184 -0.000007179 11 1 0.000031614 -0.000012819 0.000005483 12 6 0.000185231 -0.000047902 0.000084183 13 1 0.000049287 0.000006605 0.000004680 14 1 -0.000000330 0.000007756 -0.000031965 15 6 0.000125160 -0.000008590 0.000105458 16 1 0.000013150 -0.000004519 0.000014216 17 6 -0.000014860 0.000049161 -0.000022738 18 1 -0.000020435 0.000021821 0.000012060 19 8 -0.000289029 -0.000004956 -0.000229819 20 8 0.000131145 0.000116992 0.000043471 21 6 0.000013980 0.000034181 0.000053155 22 1 0.000014423 0.000019531 -0.000035656 23 1 0.000041574 -0.000001260 0.000038910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321603 RMS 0.000088744 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 = 0.000000029 at pt 35 Maximum DWI gradient std dev = 0.078480229 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26330 NET REACTION COORDINATE UP TO THIS POINT = 17.11986 # 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 -1.551795 0.647357 -1.341360 2 6 0 -1.459333 -0.676210 -1.246114 3 6 0 1.790598 -1.421378 0.263605 4 6 0 2.024095 1.416901 0.458985 5 1 0 -0.948816 -1.414425 -1.842637 6 1 0 -1.142674 1.359140 -2.040179 7 1 0 2.166876 2.491193 0.558280 8 1 0 1.659456 -2.496130 0.153821 9 6 0 1.040511 0.738260 1.384759 10 1 0 1.050493 1.219484 2.370622 11 1 0 0.026422 0.895448 0.986258 12 6 0 1.316097 -0.772170 1.543866 13 1 0 0.413692 -1.273885 1.911934 14 1 0 2.088958 -0.931574 2.315111 15 6 0 2.651150 0.731649 -0.511149 16 1 0 3.321947 1.237511 -1.202337 17 6 0 2.433635 -0.709725 -0.676361 18 1 0 2.820982 -1.193785 -1.570598 19 8 0 -2.244047 1.160093 -0.245257 20 8 0 -2.091743 -1.122944 -0.089781 21 6 0 -2.861230 0.005543 0.320535 22 1 0 -2.860144 0.080488 1.409561 23 1 0 -3.888190 -0.089478 -0.075411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330207 0.000000 3 C 4.245840 3.660133 0.000000 4 C 4.076816 4.407125 2.854562 0.000000 5 H 2.205857 1.077696 3.455530 4.706599 0.000000 6 H 1.078130 2.207593 4.652181 4.034549 2.787341 7 H 4.564743 5.141758 3.941653 1.088278 5.543085 8 H 4.735948 3.872825 1.088276 3.941815 3.458181 9 C 3.762983 3.895053 2.546302 1.511638 4.359766 10 H 4.569249 4.793085 3.458530 2.154352 5.355956 11 H 2.823141 3.108225 3.000371 2.130875 3.780112 12 C 4.308641 3.936522 1.511850 2.543671 4.124406 13 H 4.258900 3.720041 2.152816 3.456124 3.996622 14 H 5.396099 5.033677 2.130166 2.994119 5.171855 15 C 4.284985 4.406622 2.444651 1.343104 4.397528 16 H 4.911310 5.150232 3.400545 2.115796 5.067758 17 C 4.262340 3.934583 1.342938 2.445255 3.646612 18 H 4.750108 4.323687 2.116078 3.401458 3.786035 19 O 1.394114 2.233719 4.816772 4.333468 3.295055 20 O 2.234270 1.391625 3.909797 4.867452 2.112758 21 C 2.210982 2.210088 4.866092 5.086994 3.217600 22 H 3.098497 3.096364 5.019783 5.152222 4.057675 23 H 2.757589 2.759374 5.842732 6.124531 3.676750 6 7 8 9 10 6 H 0.000000 7 H 4.357368 0.000000 8 H 5.246778 5.029360 0.000000 9 C 4.108770 2.241548 3.515620 0.000000 10 H 4.927946 2.479544 4.369306 1.097088 0.000000 11 H 3.277365 2.703907 3.855198 1.100858 1.752194 12 C 4.840808 3.513509 2.241018 1.543588 2.172730 13 H 4.997430 4.368278 2.477251 2.172452 2.613962 14 H 5.887221 3.848099 2.702496 2.180170 2.389255 15 C 4.138209 2.115229 3.441541 2.487703 3.332370 16 H 4.544185 2.450648 4.306173 3.485293 4.233895 17 C 4.350884 3.441129 2.116554 2.878484 3.862516 18 H 4.737985 4.305698 2.453337 3.954366 4.948910 19 O 2.115275 4.676937 5.363261 3.690964 4.207177 20 O 3.296291 5.622972 4.002059 3.930568 4.627548 21 C 3.218483 5.613986 5.169407 4.110114 4.580184 22 H 4.060217 5.639780 5.351881 3.955805 4.184977 23 H 3.673781 6.612508 6.051520 5.206664 5.664543 11 12 13 14 15 11 H 0.000000 12 C 2.180627 0.000000 13 H 2.390159 1.096141 0.000000 14 H 3.059071 1.103423 1.756771 0.000000 15 C 3.026260 2.875227 3.860015 3.327179 0.000000 16 H 3.970824 3.950176 4.946084 4.312498 1.087937 17 C 3.336998 2.486403 3.331324 3.019424 1.467026 18 H 4.325733 3.484583 4.234322 3.962745 2.204217 19 O 2.596478 4.428230 4.200155 5.450274 4.921099 20 O 3.117433 3.795420 3.210429 4.826840 5.110000 21 C 3.094133 4.421701 3.859353 5.418569 5.621856 22 H 3.029127 4.264511 3.578367 5.132047 5.872606 23 H 4.173896 5.492971 4.884522 6.492305 6.605080 16 17 18 19 20 16 H 0.000000 17 C 2.203968 0.000000 18 H 2.509539 1.088123 0.000000 19 O 5.648211 5.055965 5.740365 0.000000 20 O 6.009790 4.581908 5.131540 2.293388 0.000000 21 C 6.486029 5.435164 6.107561 1.426192 1.426167 22 H 6.810211 5.744529 6.540666 2.069673 2.070438 23 H 7.417340 6.380542 6.961901 2.072072 2.072554 21 22 23 21 C 0.000000 22 H 1.091602 0.000000 23 H 1.104739 1.814086 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): 1.8263954 0.6530519 0.6324882 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 597.0346647942 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= 0.000194 -0.000140 0.000155 Rot= 1.000000 -0.000050 -0.000099 -0.000010 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) = -500.531004721 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=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= 9.92D-02 1.25D-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 4.43D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.19D-07 1.29D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-09 5.85D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.64D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000279595 -0.000062169 -0.000185775 2 6 -0.000152323 0.000016600 -0.000054519 3 6 0.000008200 0.000000762 -0.000008168 4 6 0.000149676 -0.000016858 0.000132679 5 1 -0.000015349 -0.000004387 -0.000004017 6 1 -0.000067434 -0.000056512 0.000020573 7 1 0.000017091 -0.000018979 0.000016785 8 1 -0.000005134 0.000014986 -0.000002974 9 6 0.000080869 -0.000025984 0.000055117 10 1 0.000000493 -0.000008176 -0.000005181 11 1 0.000024193 -0.000007577 0.000004100 12 6 0.000116712 -0.000038345 0.000042322 13 1 0.000024937 0.000000995 0.000002765 14 1 0.000002357 0.000001797 -0.000015979 15 6 0.000117866 -0.000007271 0.000092215 16 1 0.000011823 -0.000004275 0.000013115 17 6 0.000016337 0.000039540 -0.000007437 18 1 -0.000010002 0.000015442 0.000007937 19 8 -0.000252892 -0.000013588 -0.000183555 20 8 0.000130306 0.000116643 0.000029121 21 6 0.000019302 0.000035894 0.000052962 22 1 0.000012857 0.000018888 -0.000042065 23 1 0.000049710 0.000002574 0.000039978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279595 RMS 0.000074892 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.092314947 at pt 571 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26322 NET REACTION COORDINATE UP TO THIS POINT = 17.38308 # 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 -1.570231 0.645362 -1.353928 2 6 0 -1.468272 -0.676921 -1.250673 3 6 0 1.791444 -1.421001 0.262228 4 6 0 2.033916 1.415639 0.467393 5 1 0 -0.959045 -1.416020 -1.847231 6 1 0 -1.173485 1.354934 -2.062117 7 1 0 2.181014 2.488847 0.571670 8 1 0 1.655821 -2.494765 0.148514 9 6 0 1.045681 0.736076 1.387595 10 1 0 1.049977 1.216011 2.374080 11 1 0 0.033516 0.892328 0.983344 12 6 0 1.322027 -0.773980 1.545462 13 1 0 0.421208 -1.276129 1.916657 14 1 0 2.098199 -0.933199 2.313440 15 6 0 2.659351 0.731745 -0.504773 16 1 0 3.333376 1.237394 -1.192971 17 6 0 2.435335 -0.707924 -0.676157 18 1 0 2.819072 -1.189652 -1.573191 19 8 0 -2.255074 1.161152 -0.254702 20 8 0 -2.086328 -1.119713 -0.085062 21 6 0 -2.859169 0.006605 0.324998 22 1 0 -2.847931 0.089097 1.413427 23 1 0 -3.889315 -0.097869 -0.060210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330222 0.000000 3 C 4.264115 3.669915 0.000000 4 C 4.111011 4.426724 2.854367 0.000000 5 H 2.205944 1.077711 3.466270 4.725843 0.000000 6 H 1.078161 2.207663 4.679657 4.085282 2.787533 7 H 4.601978 5.163363 3.941374 1.088249 5.564084 8 H 4.746066 3.875854 1.088252 3.941560 3.461822 9 C 3.790405 3.908578 2.544719 1.511684 4.372018 10 H 4.592295 4.802458 3.458833 2.154865 5.365000 11 H 2.845319 3.115886 2.993627 2.131117 3.784944 12 C 4.334300 3.951400 1.511846 2.542332 4.138341 13 H 4.284237 3.736465 2.153061 3.456416 4.011424 14 H 5.422068 5.048593 2.130615 2.988153 5.185657 15 C 4.314845 4.424701 2.444559 1.343125 4.416772 16 H 4.941839 5.169503 3.400326 2.115933 5.088569 17 C 4.281976 3.945780 1.342997 2.445069 3.659867 18 H 4.762492 4.329922 2.116200 3.401175 3.794799 19 O 1.394040 2.233725 4.827943 4.356790 3.295095 20 O 2.234249 1.391656 3.904933 4.869253 2.112772 21 C 2.210919 2.210100 4.865203 5.093912 3.217594 22 H 3.098420 3.096397 5.012929 5.146565 4.057729 23 H 2.757581 2.759339 5.841718 6.136265 3.676608 6 7 8 9 10 6 H 0.000000 7 H 4.413078 0.000000 8 H 5.264223 5.029043 0.000000 9 C 4.148276 2.242080 3.513677 0.000000 10 H 4.964164 2.479524 4.369216 1.097046 0.000000 11 H 3.308427 2.707415 3.847234 1.101049 1.752743 12 C 4.875908 3.511719 2.241424 1.543230 2.172714 13 H 5.029531 4.368175 2.477029 2.172290 2.610623 14 H 5.923256 3.840705 2.705751 2.179785 2.391977 15 C 4.183816 2.115406 3.441544 2.486967 3.333525 16 H 4.591408 2.451128 4.306133 3.484851 4.235354 17 C 4.381763 3.441089 2.116725 2.876690 3.863249 18 H 4.759671 4.305683 2.453719 3.952163 4.949531 19 O 2.115215 4.703673 5.368744 3.711174 4.223371 20 O 3.296347 5.627007 3.993621 3.927104 4.619458 21 C 3.218360 5.623684 5.164604 4.112067 4.576333 22 H 4.060237 5.635393 5.344168 3.947083 4.169710 23 H 3.673419 6.628670 6.044602 5.210162 5.661153 11 12 13 14 15 11 H 0.000000 12 C 2.180096 0.000000 13 H 2.392401 1.096091 0.000000 14 H 3.060166 1.103441 1.757082 0.000000 15 C 3.022463 2.873866 3.860592 3.321032 0.000000 16 H 3.967933 3.948438 4.946545 4.304887 1.087937 17 C 3.329186 2.485842 3.332004 3.016968 1.467039 18 H 4.316228 3.484239 4.235123 3.961227 2.204268 19 O 2.615850 4.447581 4.221093 5.471073 4.939483 20 O 3.111838 3.794078 3.212333 4.826786 5.111313 21 C 3.096055 4.425070 3.865186 5.423341 5.627469 22 H 3.022068 4.260386 3.578317 5.130236 5.867082 23 H 4.178289 5.494852 4.886400 6.494791 6.615960 16 17 18 19 20 16 H 0.000000 17 C 2.204050 0.000000 18 H 2.509906 1.088111 0.000000 19 O 5.667181 5.066656 5.745576 0.000000 20 O 6.013036 4.578690 5.126632 2.293381 0.000000 21 C 6.493588 5.435498 6.105454 1.426170 1.426192 22 H 6.805914 5.737117 6.532228 2.069647 2.070442 23 H 7.431914 6.383789 6.963013 2.072126 2.072569 21 22 23 21 C 0.000000 22 H 1.091609 0.000000 23 H 1.104763 1.814123 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): 1.8243730 0.6497997 0.6300286 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 596.5239377337 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= 0.000147 -0.000145 0.000134 Rot= 1.000000 -0.000055 -0.000081 -0.000006 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) = -500.531048087 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=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 1.27D-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= 1.85D-02 4.41D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.14D-07 1.28D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-09 5.76D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-12 1.06D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.46D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000240926 -0.000063453 -0.000148363 2 6 -0.000130497 0.000021340 -0.000034487 3 6 0.000011050 0.000001278 -0.000019282 4 6 0.000120295 -0.000013262 0.000109507 5 1 -0.000013355 -0.000004310 -0.000002163 6 1 -0.000064055 -0.000061237 0.000031563 7 1 0.000012977 -0.000016454 0.000013955 8 1 -0.000002859 0.000012802 -0.000004164 9 6 0.000054556 -0.000016553 0.000029251 10 1 -0.000000607 -0.000007092 -0.000006202 11 1 0.000020309 -0.000004032 0.000002472 12 6 0.000059604 -0.000029720 0.000009724 13 1 0.000008867 -0.000001621 0.000000667 14 1 0.000002571 -0.000001720 -0.000006201 15 6 0.000115374 -0.000007976 0.000082551 16 1 0.000010430 -0.000005189 0.000013728 17 6 0.000038944 0.000031442 0.000004114 18 1 -0.000002014 0.000010200 0.000004204 19 8 -0.000221722 -0.000022147 -0.000143064 20 8 0.000130103 0.000116547 0.000017875 21 6 0.000022881 0.000036886 0.000051611 22 1 0.000010936 0.000018273 -0.000047772 23 1 0.000057138 0.000005997 0.000040475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240926 RMS 0.000064312 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 = 0.000000036 at pt 41 Maximum DWI gradient std dev = 0.116856534 at pt 569 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26309 NET REACTION COORDINATE UP TO THIS POINT = 17.64617 # 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 -1.588912 0.643192 -1.366053 2 6 0 -1.476929 -0.677632 -1.254639 3 6 0 1.792295 -1.420627 0.260134 4 6 0 2.043504 1.414357 0.475375 5 1 0 -0.968925 -1.417591 -1.851199 6 1 0 -1.204993 1.350359 -2.083692 7 1 0 2.194554 2.486507 0.584551 8 1 0 1.652671 -2.493426 0.142378 9 6 0 1.049581 0.734206 1.389057 10 1 0 1.048214 1.212391 2.376368 11 1 0 0.039741 0.890910 0.978774 12 6 0 1.324872 -0.775948 1.545267 13 1 0 0.424060 -1.277932 1.916591 14 1 0 2.101913 -0.936372 2.312140 15 6 0 2.668819 0.731771 -0.497799 16 1 0 3.346869 1.237227 -1.182178 17 6 0 2.439018 -0.706248 -0.675379 18 1 0 2.821214 -1.185790 -1.574228 19 8 0 -2.266139 1.162135 -0.263692 20 8 0 -2.080076 -1.116262 -0.079641 21 6 0 -2.856458 0.007725 0.330244 22 1 0 -2.834770 0.098067 1.417894 23 1 0 -3.889711 -0.106540 -0.043746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330236 0.000000 3 C 4.282101 3.678913 0.000000 4 C 4.144877 4.445539 2.854220 0.000000 5 H 2.206032 1.077725 3.475927 4.744218 0.000000 6 H 1.078186 2.207720 4.706976 4.135899 2.787710 7 H 4.638673 5.184032 3.941161 1.088228 5.584125 8 H 4.756217 3.878551 1.088237 3.941371 3.464756 9 C 3.815830 3.919907 2.543501 1.511723 4.382220 10 H 4.613473 4.809651 3.459030 2.155265 5.371962 11 H 2.865674 3.122298 2.988493 2.131308 3.788842 12 C 4.356590 3.962225 1.511841 2.541366 4.148396 13 H 4.303315 3.745773 2.153202 3.456606 4.019471 14 H 5.444843 5.059345 2.130985 2.983797 5.195672 15 C 4.346261 4.443697 2.444498 1.343134 4.436736 16 H 4.974799 5.190468 3.400169 2.116038 5.110942 17 C 4.303747 3.958661 1.343046 2.444920 3.674593 18 H 4.778883 4.339861 2.116295 3.400952 3.807308 19 O 1.393964 2.233734 4.839001 4.379824 3.295137 20 O 2.234228 1.391691 3.899146 4.869906 2.112788 21 C 2.210862 2.210128 4.863744 5.099932 3.217607 22 H 3.098335 3.096429 5.005653 5.139895 4.057778 23 H 2.757584 2.759334 5.839893 6.147004 3.676510 6 7 8 9 10 6 H 0.000000 7 H 4.468476 0.000000 8 H 5.281696 5.028805 0.000000 9 C 4.186017 2.242488 3.512198 0.000000 10 H 4.998811 2.479531 4.369114 1.097017 0.000000 11 H 3.337537 2.710085 3.841201 1.101211 1.753179 12 C 4.908232 3.510403 2.241714 1.542968 2.172731 13 H 5.056085 4.368063 2.476841 2.172157 2.608194 14 H 5.957190 3.835263 2.708154 2.179522 2.394075 15 C 4.231327 2.115539 3.441552 2.486396 3.334395 16 H 4.641657 2.451502 4.306103 3.484511 4.236470 17 C 4.414951 3.441056 2.116854 2.875298 3.863764 18 H 4.785598 4.305670 2.454005 3.950459 4.949951 19 O 2.115150 4.729827 5.374484 3.729437 4.237614 20 O 3.296393 5.629703 3.984880 3.921231 4.608774 21 C 3.218243 5.632207 5.159776 4.111690 4.569935 22 H 4.060235 5.629672 5.336656 3.936201 4.151861 23 H 3.673097 6.643563 6.037372 5.211178 5.655054 11 12 13 14 15 11 H 0.000000 12 C 2.179653 0.000000 13 H 2.393966 1.096053 0.000000 14 H 3.060944 1.103460 1.757360 0.000000 15 C 3.019543 2.872896 3.860975 3.316601 0.000000 16 H 3.965695 3.947189 4.946838 4.299384 1.087939 17 C 3.323200 2.485447 3.332444 3.015272 1.467052 18 H 4.308954 3.484001 4.235641 3.960235 2.204306 19 O 2.633318 4.463614 4.236121 5.488034 4.959216 20 O 3.105254 3.788114 3.206520 4.820997 5.112933 21 C 3.096542 4.424245 3.864092 5.422608 5.633700 22 H 3.014007 4.252381 3.572400 5.122556 5.861821 23 H 4.181034 5.492262 4.880952 6.491408 6.627461 16 17 18 19 20 16 H 0.000000 17 C 2.204117 0.000000 18 H 2.510185 1.088102 0.000000 19 O 5.688155 5.079255 5.754251 0.000000 20 O 6.017161 4.576595 5.124574 2.293378 0.000000 21 C 6.502335 5.437195 6.106345 1.426148 1.426226 22 H 6.802258 5.730754 6.526195 2.069616 2.070450 23 H 7.447807 6.388381 6.967328 2.072172 2.072584 21 22 23 21 C 0.000000 22 H 1.091611 0.000000 23 H 1.104779 1.814154 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): 1.8231890 0.6467585 0.6276566 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 596.0633068222 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= 0.000092 -0.000146 0.000100 Rot= 1.000000 -0.000058 -0.000058 -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) = -500.531084832 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 1.27D-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= 1.80D-02 4.39D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D-04 2.09D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.11D-07 1.26D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-09 5.69D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-12 1.08D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.32D-16 2.53D-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 -0.000206711 -0.000066353 -0.000116204 2 6 -0.000110179 0.000025130 -0.000017185 3 6 0.000011053 0.000004249 -0.000031426 4 6 0.000097757 -0.000010984 0.000093084 5 1 -0.000011294 -0.000004194 -0.000000609 6 1 -0.000060176 -0.000063892 0.000039260 7 1 0.000009700 -0.000014828 0.000012265 8 1 -0.000001470 0.000011749 -0.000005623 9 6 0.000031256 -0.000007946 0.000006267 10 1 -0.000002124 -0.000006405 -0.000008709 11 1 0.000019256 -0.000001668 0.000001142 12 6 0.000014602 -0.000023223 -0.000014316 13 1 0.000000313 -0.000001394 -0.000002450 14 1 0.000000033 -0.000003515 -0.000002060 15 6 0.000114749 -0.000008996 0.000076079 16 1 0.000008246 -0.000007058 0.000015874 17 6 0.000052629 0.000023827 0.000013642 18 1 0.000003227 0.000006290 0.000002037 19 8 -0.000196115 -0.000029793 -0.000109863 20 8 0.000129033 0.000115675 0.000010519 21 6 0.000024817 0.000037087 0.000049813 22 1 0.000008859 0.000017545 -0.000051604 23 1 0.000062537 0.000008698 0.000040071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206711 RMS 0.000056902 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 = 0.000000041 at pt 39 Maximum DWI gradient std dev = 0.143953746 at pt 282 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26299 NET REACTION COORDINATE UP TO THIS POINT = 17.90916 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001298 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 -0.04242 -17.90916 2 -0.04238 -17.64617 3 -0.04234 -17.38308 4 -0.04228 -17.11986 5 -0.04222 -16.85656 6 -0.04215 -16.59326 7 -0.04206 -16.33001 8 -0.04195 -16.06678 9 -0.04184 -15.80353 10 -0.04170 -15.54022 11 -0.04156 -15.27685 12 -0.04140 -15.01344 13 -0.04125 -14.75001 14 -0.04109 -14.48657 15 -0.04094 -14.22314 16 -0.04081 -13.95975 17 -0.04070 -13.69647 18 -0.04060 -13.43357 19 -0.04053 -13.17166 20 -0.04047 -12.91027 21 -0.04041 -12.64775 22 -0.04035 -12.38449 23 -0.04028 -12.12103 24 -0.04020 -11.85753 25 -0.04011 -11.59402 26 -0.04002 -11.33052 27 -0.03991 -11.06703 28 -0.03980 -10.80354 29 -0.03968 -10.54006 30 -0.03954 -10.27658 31 -0.03939 -10.01310 32 -0.03923 -9.74962 33 -0.03905 -9.48613 34 -0.03885 -9.22264 35 -0.03863 -8.95916 36 -0.03838 -8.69567 37 -0.03811 -8.43219 38 -0.03781 -8.16871 39 -0.03748 -7.90523 40 -0.03710 -7.64175 41 -0.03669 -7.37826 42 -0.03623 -7.11476 43 -0.03571 -6.85125 44 -0.03515 -6.58774 45 -0.03452 -6.32423 46 -0.03383 -6.06072 47 -0.03308 -5.79721 48 -0.03225 -5.53370 49 -0.03135 -5.27019 50 -0.03036 -5.00669 51 -0.02928 -4.74317 52 -0.02811 -4.47966 53 -0.02684 -4.21615 54 -0.02546 -3.95263 55 -0.02397 -3.68912 56 -0.02237 -3.42560 57 -0.02066 -3.16209 58 -0.01884 -2.89857 59 -0.01691 -2.63506 60 -0.01490 -2.37156 61 -0.01281 -2.10805 62 -0.01067 -1.84455 63 -0.00853 -1.58104 64 -0.00643 -1.31754 65 -0.00446 -1.05404 66 -0.00271 -0.79054 67 -0.00130 -0.52704 68 -0.00035 -0.26356 69 0.00000 0.00000 70 -0.00039 0.26357 71 -0.00161 0.52706 72 -0.00371 0.79057 73 -0.00672 1.05408 74 -0.01057 1.31760 75 -0.01519 1.58111 76 -0.02046 1.84463 77 -0.02628 2.10815 78 -0.03251 2.37166 79 -0.03902 2.63517 80 -0.04570 2.89869 81 -0.05243 3.16220 82 -0.05907 3.42571 83 -0.06550 3.68922 84 -0.07158 3.95271 85 -0.07719 4.21618 86 -0.08217 4.47961 87 -0.08642 4.74296 88 -0.08986 5.00614 89 -0.09247 5.26906 90 -0.09431 5.53173 91 -0.09548 5.79431 92 -0.09606 6.05566 93 -0.09620 6.28677 -------------------------------------------------------------------------- Total number of points: 92 Total number of gradient calculations: 94 Total number of Hessian calculations: 93 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588912 0.643192 -1.366053 2 6 0 -1.476929 -0.677632 -1.254639 3 6 0 1.792295 -1.420627 0.260134 4 6 0 2.043504 1.414357 0.475375 5 1 0 -0.968925 -1.417591 -1.851199 6 1 0 -1.204993 1.350359 -2.083692 7 1 0 2.194554 2.486507 0.584551 8 1 0 1.652671 -2.493426 0.142378 9 6 0 1.049581 0.734206 1.389057 10 1 0 1.048214 1.212391 2.376368 11 1 0 0.039741 0.890910 0.978774 12 6 0 1.324872 -0.775948 1.545267 13 1 0 0.424060 -1.277932 1.916591 14 1 0 2.101913 -0.936372 2.312140 15 6 0 2.668819 0.731771 -0.497799 16 1 0 3.346869 1.237227 -1.182178 17 6 0 2.439018 -0.706248 -0.675379 18 1 0 2.821214 -1.185790 -1.574228 19 8 0 -2.266139 1.162135 -0.263692 20 8 0 -2.080076 -1.116262 -0.079641 21 6 0 -2.856458 0.007725 0.330244 22 1 0 -2.834770 0.098067 1.417894 23 1 0 -3.889711 -0.106540 -0.043746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330236 0.000000 3 C 4.282101 3.678913 0.000000 4 C 4.144877 4.445539 2.854220 0.000000 5 H 2.206032 1.077725 3.475927 4.744218 0.000000 6 H 1.078186 2.207720 4.706976 4.135899 2.787710 7 H 4.638673 5.184032 3.941161 1.088228 5.584125 8 H 4.756217 3.878551 1.088237 3.941371 3.464756 9 C 3.815830 3.919907 2.543501 1.511723 4.382220 10 H 4.613473 4.809651 3.459030 2.155265 5.371962 11 H 2.865674 3.122298 2.988493 2.131308 3.788842 12 C 4.356590 3.962225 1.511841 2.541366 4.148396 13 H 4.303315 3.745773 2.153202 3.456606 4.019471 14 H 5.444843 5.059345 2.130985 2.983797 5.195672 15 C 4.346261 4.443697 2.444498 1.343134 4.436736 16 H 4.974799 5.190468 3.400169 2.116038 5.110942 17 C 4.303747 3.958661 1.343046 2.444920 3.674593 18 H 4.778883 4.339861 2.116295 3.400952 3.807308 19 O 1.393964 2.233734 4.839001 4.379824 3.295137 20 O 2.234228 1.391691 3.899146 4.869906 2.112788 21 C 2.210862 2.210128 4.863744 5.099932 3.217607 22 H 3.098335 3.096429 5.005653 5.139895 4.057778 23 H 2.757584 2.759334 5.839893 6.147004 3.676510 6 7 8 9 10 6 H 0.000000 7 H 4.468476 0.000000 8 H 5.281696 5.028805 0.000000 9 C 4.186017 2.242488 3.512198 0.000000 10 H 4.998811 2.479531 4.369114 1.097017 0.000000 11 H 3.337537 2.710085 3.841201 1.101211 1.753179 12 C 4.908232 3.510403 2.241714 1.542968 2.172731 13 H 5.056085 4.368063 2.476841 2.172157 2.608194 14 H 5.957190 3.835263 2.708154 2.179522 2.394075 15 C 4.231327 2.115539 3.441552 2.486396 3.334395 16 H 4.641657 2.451502 4.306103 3.484511 4.236470 17 C 4.414951 3.441056 2.116854 2.875298 3.863764 18 H 4.785598 4.305670 2.454005 3.950459 4.949951 19 O 2.115150 4.729827 5.374484 3.729437 4.237614 20 O 3.296393 5.629703 3.984880 3.921231 4.608774 21 C 3.218243 5.632207 5.159776 4.111690 4.569935 22 H 4.060235 5.629672 5.336656 3.936201 4.151861 23 H 3.673097 6.643563 6.037372 5.211178 5.655054 11 12 13 14 15 11 H 0.000000 12 C 2.179653 0.000000 13 H 2.393966 1.096053 0.000000 14 H 3.060944 1.103460 1.757360 0.000000 15 C 3.019543 2.872896 3.860975 3.316601 0.000000 16 H 3.965695 3.947189 4.946838 4.299384 1.087939 17 C 3.323200 2.485447 3.332444 3.015272 1.467052 18 H 4.308954 3.484001 4.235641 3.960235 2.204306 19 O 2.633318 4.463614 4.236121 5.488034 4.959216 20 O 3.105254 3.788114 3.206520 4.820997 5.112933 21 C 3.096542 4.424245 3.864092 5.422608 5.633700 22 H 3.014007 4.252381 3.572400 5.122556 5.861821 23 H 4.181034 5.492262 4.880952 6.491408 6.627461 16 17 18 19 20 16 H 0.000000 17 C 2.204117 0.000000 18 H 2.510185 1.088102 0.000000 19 O 5.688155 5.079255 5.754251 0.000000 20 O 6.017161 4.576595 5.124574 2.293378 0.000000 21 C 6.502335 5.437195 6.106345 1.426148 1.426226 22 H 6.802258 5.730754 6.526195 2.069616 2.070450 23 H 7.447807 6.388381 6.967328 2.072172 2.072584 21 22 23 21 C 0.000000 22 H 1.091611 0.000000 23 H 1.104779 1.814154 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): 1.8231890 0.6467585 0.6276566 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17882 -19.17828 -10.29351 -10.23404 -10.23286 Alpha occ. eigenvalues -- -10.17942 -10.17826 -10.17788 -10.17744 -10.17576 Alpha occ. eigenvalues -- -10.17493 -1.11089 -1.01403 -0.82503 -0.76846 Alpha occ. eigenvalues -- -0.73093 -0.73028 -0.65035 -0.61130 -0.60857 Alpha occ. eigenvalues -- -0.57913 -0.53909 -0.50915 -0.49619 -0.47580 Alpha occ. eigenvalues -- -0.45086 -0.44071 -0.43336 -0.41114 -0.40565 Alpha occ. eigenvalues -- -0.38858 -0.38007 -0.37373 -0.35930 -0.34945 Alpha occ. eigenvalues -- -0.33408 -0.32339 -0.30914 -0.29707 -0.20170 Alpha occ. eigenvalues -- -0.19814 Alpha virt. eigenvalues -- -0.01383 0.03703 0.08625 0.09849 0.11582 Alpha virt. eigenvalues -- 0.11714 0.13042 0.13748 0.14390 0.14739 Alpha virt. eigenvalues -- 0.15811 0.16848 0.17272 0.17779 0.18692 Alpha virt. eigenvalues -- 0.19753 0.20063 0.22927 0.24117 0.26379 Alpha virt. eigenvalues -- 0.27085 0.32279 0.34489 0.39006 0.41625 Alpha virt. eigenvalues -- 0.45970 0.49002 0.49379 0.50113 0.52362 Alpha virt. eigenvalues -- 0.53673 0.55326 0.55600 0.56564 0.58609 Alpha virt. eigenvalues -- 0.59387 0.60701 0.61087 0.63260 0.64047 Alpha virt. eigenvalues -- 0.65372 0.66518 0.66692 0.68897 0.70566 Alpha virt. eigenvalues -- 0.73677 0.74163 0.75886 0.78860 0.80747 Alpha virt. eigenvalues -- 0.83098 0.83681 0.84613 0.85772 0.85839 Alpha virt. eigenvalues -- 0.86775 0.88244 0.88441 0.89998 0.91053 Alpha virt. eigenvalues -- 0.92888 0.94464 0.95852 0.97787 1.01526 Alpha virt. eigenvalues -- 1.03048 1.03952 1.05683 1.05930 1.09140 Alpha virt. eigenvalues -- 1.09947 1.15466 1.16570 1.19804 1.21957 Alpha virt. eigenvalues -- 1.27285 1.31311 1.36001 1.38819 1.39270 Alpha virt. eigenvalues -- 1.40981 1.43465 1.47675 1.51382 1.52017 Alpha virt. eigenvalues -- 1.53954 1.57013 1.58618 1.60627 1.68970 Alpha virt. eigenvalues -- 1.72211 1.72829 1.74467 1.84337 1.85696 Alpha virt. eigenvalues -- 1.87774 1.89665 1.91329 1.94129 1.94385 Alpha virt. eigenvalues -- 1.95208 1.98104 2.00228 2.01363 2.04432 Alpha virt. eigenvalues -- 2.06352 2.09017 2.13892 2.17943 2.18936 Alpha virt. eigenvalues -- 2.19389 2.23727 2.24461 2.26842 2.28547 Alpha virt. eigenvalues -- 2.33754 2.37981 2.38926 2.40571 2.42995 Alpha virt. eigenvalues -- 2.50890 2.52171 2.54040 2.56680 2.59084 Alpha virt. eigenvalues -- 2.62252 2.68217 2.69214 2.70325 2.70440 Alpha virt. eigenvalues -- 2.74026 2.74597 2.87620 2.90522 2.95564 Alpha virt. eigenvalues -- 3.10465 3.18714 3.90760 4.03824 4.10466 Alpha virt. eigenvalues -- 4.15222 4.18511 4.21241 4.29655 4.34839 Alpha virt. eigenvalues -- 4.38133 4.41453 4.62052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.850554 0.621879 -0.000529 0.000715 -0.041428 0.373378 2 C 0.621879 4.822230 0.001817 -0.000489 0.371551 -0.041129 3 C -0.000529 0.001817 4.924319 -0.037570 0.001757 -0.000030 4 C 0.000715 -0.000489 -0.037570 4.926366 -0.000054 0.000246 5 H -0.041428 0.371551 0.001757 -0.000054 0.524670 0.000806 6 H 0.373378 -0.041129 -0.000030 0.000246 0.000806 0.525090 7 H -0.000017 -0.000003 0.000239 0.360534 0.000000 0.000001 8 H 0.000001 -0.000057 0.360819 0.000244 0.000125 0.000000 9 C 0.002056 0.001598 -0.027385 0.371665 0.000011 -0.000035 10 H 0.000054 0.000026 0.003714 -0.030344 0.000000 0.000001 11 H -0.006461 -0.001501 0.000124 -0.037545 0.000103 -0.000189 12 C -0.000194 -0.000498 0.372889 -0.027530 -0.000077 0.000003 13 H -0.000076 -0.000413 -0.028749 0.003495 -0.000035 -0.000002 14 H -0.000008 0.000016 -0.042152 0.001232 0.000004 0.000000 15 C 0.000308 -0.000113 -0.031668 0.667194 -0.000056 0.000172 16 H -0.000001 0.000000 0.005908 -0.050400 0.000000 0.000001 17 C -0.000352 0.000384 0.665200 -0.031784 0.001024 -0.000056 18 H -0.000010 -0.000013 -0.051223 0.005943 0.000049 -0.000001 19 O 0.235369 -0.046865 0.000001 -0.000005 0.002610 -0.034465 20 O -0.047151 0.245639 -0.000233 0.000019 -0.034743 0.002647 21 C -0.057994 -0.059595 0.000006 -0.000015 0.006353 0.006225 22 H 0.005715 0.004326 0.000006 -0.000004 -0.000199 -0.000186 23 H 0.005900 0.009352 0.000000 0.000000 0.000034 -0.000060 7 8 9 10 11 12 1 C -0.000017 0.000001 0.002056 0.000054 -0.006461 -0.000194 2 C -0.000003 -0.000057 0.001598 0.000026 -0.001501 -0.000498 3 C 0.000239 0.360819 -0.027385 0.003714 0.000124 0.372889 4 C 0.360534 0.000244 0.371665 -0.030344 -0.037545 -0.027530 5 H 0.000000 0.000125 0.000011 0.000000 0.000103 -0.000077 6 H 0.000001 0.000000 -0.000035 0.000001 -0.000189 0.000003 7 H 0.605395 0.000012 -0.051574 -0.004052 0.002256 0.003948 8 H 0.000012 0.605676 0.003844 -0.000139 -0.000010 -0.051235 9 C -0.051574 0.003844 5.069647 0.362565 0.345257 0.366597 10 H -0.004052 -0.000139 0.362565 0.607289 -0.037154 -0.033348 11 H 0.002256 -0.000010 0.345257 -0.037154 0.581516 -0.032725 12 C 0.003948 -0.051235 0.366597 -0.033348 -0.032725 5.035348 13 H -0.000138 -0.003865 -0.032427 0.000652 -0.006941 0.363108 14 H -0.000018 0.002263 -0.036105 -0.008182 0.006170 0.359351 15 C -0.036943 0.005208 -0.034570 0.002954 -0.006644 -0.028407 16 H -0.008261 -0.000167 0.006465 -0.000154 -0.000169 -0.000090 17 C 0.005257 -0.037534 -0.027184 0.000753 0.003062 -0.033045 18 H -0.000167 -0.008215 -0.000086 0.000009 0.000012 0.006540 19 O 0.000001 0.000000 -0.004381 0.000000 0.016152 0.000053 20 O 0.000000 -0.000028 -0.001080 -0.000002 0.002563 -0.000105 21 C 0.000001 0.000000 0.000279 -0.000021 0.000664 0.000046 22 H 0.000000 0.000000 0.000835 0.000002 -0.001880 -0.000019 23 H 0.000000 0.000000 -0.000043 0.000000 0.000351 0.000002 13 14 15 16 17 18 1 C -0.000076 -0.000008 0.000308 -0.000001 -0.000352 -0.000010 2 C -0.000413 0.000016 -0.000113 0.000000 0.000384 -0.000013 3 C -0.028749 -0.042152 -0.031668 0.005908 0.665200 -0.051223 4 C 0.003495 0.001232 0.667194 -0.050400 -0.031784 0.005943 5 H -0.000035 0.000004 -0.000056 0.000000 0.001024 0.000049 6 H -0.000002 0.000000 0.000172 0.000001 -0.000056 -0.000001 7 H -0.000138 -0.000018 -0.036943 -0.008261 0.005257 -0.000167 8 H -0.003865 0.002263 0.005208 -0.000167 -0.037534 -0.008215 9 C -0.032427 -0.036105 -0.034570 0.006465 -0.027184 -0.000086 10 H 0.000652 -0.008182 0.002954 -0.000154 0.000753 0.000009 11 H -0.006941 0.006170 -0.006644 -0.000169 0.003062 0.000012 12 C 0.363108 0.359351 -0.028407 -0.000090 -0.033045 0.006540 13 H 0.590717 -0.037640 0.000834 0.000009 0.002630 -0.000154 14 H -0.037640 0.613371 0.003380 0.000007 -0.006635 -0.000185 15 C 0.000834 0.003380 4.832327 0.360957 0.431722 -0.048587 16 H 0.000009 0.000007 0.360957 0.621160 -0.048739 -0.005296 17 C 0.002630 -0.006635 0.431722 -0.048739 4.834779 0.360607 18 H -0.000154 -0.000185 -0.048587 -0.005296 0.360607 0.623518 19 O 0.000029 0.000000 0.000004 0.000000 -0.000002 0.000000 20 O 0.002766 0.000012 0.000008 0.000000 -0.000062 0.000000 21 C 0.000090 0.000000 -0.000005 0.000000 0.000006 0.000000 22 H -0.000099 0.000000 -0.000001 0.000000 0.000001 0.000000 23 H 0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.235369 -0.047151 -0.057994 0.005715 0.005900 2 C -0.046865 0.245639 -0.059595 0.004326 0.009352 3 C 0.000001 -0.000233 0.000006 0.000006 0.000000 4 C -0.000005 0.000019 -0.000015 -0.000004 0.000000 5 H 0.002610 -0.034743 0.006353 -0.000199 0.000034 6 H -0.034465 0.002647 0.006225 -0.000186 -0.000060 7 H 0.000001 0.000000 0.000001 0.000000 0.000000 8 H 0.000000 -0.000028 0.000000 0.000000 0.000000 9 C -0.004381 -0.001080 0.000279 0.000835 -0.000043 10 H 0.000000 -0.000002 -0.000021 0.000002 0.000000 11 H 0.016152 0.002563 0.000664 -0.001880 0.000351 12 C 0.000053 -0.000105 0.000046 -0.000019 0.000002 13 H 0.000029 0.002766 0.000090 -0.000099 0.000015 14 H 0.000000 0.000012 0.000000 0.000000 0.000000 15 C 0.000004 0.000008 -0.000005 -0.000001 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000002 -0.000062 0.000006 0.000001 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 8.177463 -0.044359 0.255364 -0.031284 -0.053553 20 O -0.044359 8.175042 0.259081 -0.031128 -0.055445 21 C 0.255364 0.259081 4.667652 0.373887 0.352441 22 H -0.031284 -0.031128 0.373887 0.580192 -0.061458 23 H -0.053553 -0.055445 0.352441 -0.061458 0.667381 Mulliken charges: 1 1 C 0.058292 2 C 0.071856 3 C -0.117263 4 C -0.121913 5 H 0.167493 6 H 0.167582 7 H 0.123529 8 H 0.123057 9 C -0.315949 10 H 0.135376 11 H 0.172989 12 C -0.300615 13 H 0.146192 14 H 0.145120 15 C -0.118077 16 H 0.118768 17 C -0.120033 18 H 0.117259 19 O -0.472133 20 O -0.473442 21 C 0.195537 22 H 0.161294 23 H 0.135082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225874 2 C 0.239349 3 C 0.005794 4 C 0.001616 9 C -0.007584 12 C -0.009302 15 C 0.000691 17 C -0.002775 19 O -0.472133 20 O -0.473442 21 C 0.491912 APT charges: 1 1 C -0.289206 2 C -0.367710 3 C -0.609889 4 C -0.699281 5 H 0.427610 6 H 0.486263 7 H 0.563630 8 H 0.475844 9 C -0.716740 10 H 0.520706 11 H 0.172754 12 C -0.914311 13 H 0.309506 14 H 0.579208 15 C -0.434365 16 H 0.636304 17 C -0.451869 18 H 0.549209 19 O -0.283920 20 O -0.314338 21 C -0.668824 22 H 0.397418 23 H 0.632003 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.197056 2 C 0.059900 3 C -0.134045 4 C -0.135651 9 C -0.023280 12 C -0.025597 15 C 0.201938 17 C 0.097340 19 O -0.283920 20 O -0.314338 21 C 0.360597 Electronic spatial extent (au): = 2003.7102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4611 Y= -0.0874 Z= -0.4817 Tot= 0.6725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.5948 YY= -65.4947 ZZ= -59.9388 XY= 0.6712 XZ= -2.7847 YZ= 0.4967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9187 YY= -1.8186 ZZ= 3.7373 XY= 0.6712 XZ= -2.7847 YZ= 0.4967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.2714 YYY= -0.2965 ZZZ= -7.9936 XYY= 2.9027 XXY= 1.4611 XXZ= -0.4038 XZZ= -9.2938 YZZ= 0.8249 YYZ= -5.6165 XYZ= 0.3311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1709.0471 YYYY= -451.4758 ZZZZ= -450.0983 XXXY= 13.9168 XXXZ= -149.7035 YYYX= 4.5383 YYYZ= 2.4612 ZZZX= -98.3583 ZZZY= -1.7935 XXYY= -382.9466 XXZZ= -352.1645 YYZZ= -143.3697 XXYZ= -1.0865 YYXZ= -28.5034 ZZXY= -4.0253 N-N= 5.960633068222D+02 E-N=-2.357107082500D+03 KE= 4.958583496088D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.441 1.968 172.194 -32.865 0.766 135.024 This type of calculation cannot be archived. You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 2 days 4 hours 54 minutes 37.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 8 Scr= 2 Normal termination of Gaussian 09 at Fri Feb 17 00:16:13 2017.