Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10026155/Gau-2335.inp" -scrdir="/home/scan-user-1/run/10026155/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2336. 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 14-Feb-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3657603.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; -------------- endo IRC 631Gd -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81394 -0.70605 1.46662 C -1.1032 -1.36645 0.28669 C -1.10255 1.36634 0.28719 C -0.81358 0.70538 1.46689 H -0.37087 -1.24595 2.29965 H -0.37018 1.24473 2.3001 C -2.08272 -0.77848 -0.70775 H -1.88241 -1.17102 -1.71378 H -3.08788 -1.13962 -0.45 C -2.08271 0.77919 -0.70713 H -1.88307 1.17252 -1.71298 H -3.08767 1.14014 -0.44836 H -0.96349 2.44526 0.23881 H -0.96455 -2.44541 0.23788 C 0.7558 0.69172 -0.88979 H 0.45064 1.34625 -1.69472 C 0.75587 -0.69168 -0.88993 H 0.45063 -1.34623 -1.6948 O 1.7972 1.14404 -0.08295 O 1.79717 -1.14403 -0.08301 C 2.58757 -0.00007 0.20742 H 3.49456 -0.00009 -0.42294 H 2.85611 -0.00007 1.2675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813935 -0.706054 1.466619 2 6 0 -1.103202 -1.366450 0.286691 3 6 0 -1.102551 1.366338 0.287186 4 6 0 -0.813576 0.705384 1.466893 5 1 0 -0.370871 -1.245951 2.299653 6 1 0 -0.370177 1.244732 2.300101 7 6 0 -2.082721 -0.778476 -0.707754 8 1 0 -1.882409 -1.171023 -1.713784 9 1 0 -3.087876 -1.139617 -0.450002 10 6 0 -2.082710 0.779188 -0.707125 11 1 0 -1.883070 1.172522 -1.712975 12 1 0 -3.087673 1.140136 -0.448361 13 1 0 -0.963485 2.445264 0.238809 14 1 0 -0.964552 -2.445411 0.237879 15 6 0 0.755801 0.691716 -0.889788 16 1 0 0.450643 1.346249 -1.694715 17 6 0 0.755866 -0.691683 -0.889928 18 1 0 0.450630 -1.346233 -1.694799 19 8 0 1.797198 1.144045 -0.082947 20 8 0 1.797166 -1.144031 -0.083013 21 6 0 2.587570 -0.000067 0.207424 22 1 0 3.494559 -0.000092 -0.422940 23 1 0 2.856113 -0.000068 1.267504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382761 0.000000 3 C 2.401910 2.732788 0.000000 4 C 1.411438 2.401928 1.382778 0.000000 5 H 1.087079 2.145424 3.377785 2.167299 0.000000 6 H 2.167298 3.377783 2.145457 1.087076 2.490683 7 C 2.518524 1.514626 2.559466 2.922612 3.491914 8 H 3.387152 2.155749 3.324193 3.844478 4.289293 9 H 3.005365 2.129108 3.280971 3.500137 3.867044 10 C 2.922481 2.559466 1.514632 2.518433 4.009027 11 H 3.844726 3.324641 2.155787 3.387270 4.923103 12 H 3.499350 3.280457 2.129062 3.004784 4.541586 13 H 3.385364 3.814574 1.088927 2.134911 4.268880 14 H 2.134912 1.088928 3.814565 3.385377 2.458063 15 C 3.157608 3.012647 2.300838 2.831444 3.898266 16 H 3.975568 3.701235 2.518084 3.464783 4.832118 17 C 2.831571 2.301277 3.012434 3.157459 3.427853 18 H 3.464609 2.518155 3.701172 3.975380 4.079285 19 O 3.555564 3.853769 2.931716 3.067665 4.011158 20 O 3.067740 2.932283 3.853227 3.555069 3.223022 21 C 3.695163 3.936380 3.935787 3.694823 3.831713 22 H 4.757303 4.848703 4.848178 4.757015 4.889399 23 H 3.742635 4.301763 4.301059 3.742197 3.609845 6 7 8 9 10 6 H 0.000000 7 C 4.009161 0.000000 8 H 4.922803 1.098323 0.000000 9 H 4.542474 1.098724 1.746792 0.000000 10 C 3.491835 1.557664 2.203816 2.181349 0.000000 11 H 4.289387 2.203797 2.343545 2.897006 1.098318 12 H 3.866493 2.181349 2.897484 2.279754 1.098723 13 H 2.458092 3.541351 4.211244 4.223609 2.218843 14 H 4.268864 2.218828 2.505098 2.585881 3.541377 15 C 3.427688 3.201844 3.333004 4.280309 2.845727 16 H 4.079535 3.450577 3.432223 4.499995 2.777547 17 C 3.897943 2.845751 2.805174 3.894680 3.202248 18 H 4.831775 2.777494 2.339686 3.756759 3.451192 19 O 3.222820 4.374956 4.643132 5.404978 3.946695 20 O 4.010336 3.946828 4.024850 4.898810 4.375126 21 C 3.831069 4.822353 5.004287 5.825931 4.822360 22 H 4.888837 5.638533 5.652357 6.680397 5.638614 23 H 3.608979 5.375839 5.719511 6.291216 5.375721 11 12 13 14 15 11 H 0.000000 12 H 1.746816 0.000000 13 H 2.504989 2.586066 0.000000 14 H 4.211763 4.223117 4.890675 0.000000 15 C 2.805789 3.894641 2.702703 3.751375 0.000000 16 H 2.340242 3.757068 2.635547 4.484906 1.081408 17 C 3.334164 4.280576 3.751087 2.703211 1.383399 18 H 3.433746 4.500581 4.484865 2.635560 2.212331 19 O 4.025193 4.898521 3.068887 4.540307 1.392875 20 O 4.644064 5.404864 4.539582 3.069796 2.259490 21 C 5.004949 5.825676 4.311684 4.312564 2.244508 22 H 5.653150 6.680310 5.127556 5.128346 2.863100 23 H 5.719972 6.290695 4.650504 4.651592 3.089302 16 17 18 19 20 16 H 0.000000 17 C 2.212241 0.000000 18 H 2.692482 1.081398 0.000000 19 O 2.109951 2.259533 3.257729 0.000000 20 O 3.257637 1.392852 2.109952 2.288076 0.000000 21 C 3.161828 2.244472 3.161823 1.420562 1.420474 22 H 3.563070 2.863008 3.563036 2.075013 2.074919 23 H 4.046430 3.089317 4.046449 2.062526 2.062502 21 22 23 21 C 0.000000 22 H 1.104531 0.000000 23 H 1.093565 1.806990 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9534335 0.9990393 0.9274169 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 649.1445264584 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 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.490586534 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-01 1.35D-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= 2.08D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.70D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.98D-10 2.39D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.54D-13 6.13D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.01D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.05D-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 -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07614 1.12040 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56390 1.58415 Alpha virt. eigenvalues -- 1.62898 1.64404 1.67981 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11355 2.18119 2.18368 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01184 4.12434 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863655 0.567601 -0.040453 0.513833 0.366952 -0.050067 2 C 0.567601 4.996698 -0.023077 -0.040451 -0.049076 0.005862 3 C -0.040453 -0.023077 4.996791 0.567534 0.005863 -0.049076 4 C 0.513833 -0.040451 0.567534 4.863807 -0.050071 0.366955 5 H 0.366952 -0.049076 0.005863 -0.050071 0.612035 -0.007056 6 H -0.050067 0.005862 -0.049076 0.366955 -0.007056 0.612027 7 C -0.024797 0.371259 -0.035085 -0.030123 0.005622 -0.000116 8 H 0.003488 -0.037716 0.001626 0.000900 -0.000185 0.000016 9 H -0.005801 -0.034288 0.002209 0.001825 -0.000064 -0.000002 10 C -0.030111 -0.035096 0.371221 -0.024796 -0.000116 0.005622 11 H 0.000899 0.001632 -0.037701 0.003491 0.000016 -0.000185 12 H 0.001830 0.002202 -0.034292 -0.005812 -0.000002 -0.000064 13 H 0.007059 0.000197 0.361729 -0.038391 -0.000146 -0.007911 14 H -0.038389 0.361727 0.000197 0.007058 -0.007911 -0.000146 15 C -0.027124 -0.005095 0.108688 -0.014290 0.000247 0.000046 16 H 0.001155 0.001566 -0.025393 -0.000240 0.000012 -0.000105 17 C -0.014263 0.108651 -0.005097 -0.027147 0.000047 0.000247 18 H -0.000243 -0.025380 0.001566 0.001156 -0.000105 0.000012 19 O 0.002490 -0.000062 -0.020453 0.001624 -0.000013 0.000455 20 O 0.001625 -0.020428 -0.000064 0.002498 0.000454 -0.000013 21 C 0.002092 0.001061 0.001063 0.002095 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000222 0.000223 -0.000026 0.000087 0.000088 7 8 9 10 11 12 1 C -0.024797 0.003488 -0.005801 -0.030111 0.000899 0.001830 2 C 0.371259 -0.037716 -0.034288 -0.035096 0.001632 0.002202 3 C -0.035085 0.001626 0.002209 0.371221 -0.037701 -0.034292 4 C -0.030123 0.000900 0.001825 -0.024796 0.003491 -0.005812 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075074 0.356903 0.368643 0.329145 -0.028746 -0.035154 8 H 0.356903 0.625266 -0.043454 -0.028741 -0.011486 0.004713 9 H 0.368643 -0.043454 0.601476 -0.035154 0.004709 -0.010679 10 C 0.329145 -0.028741 -0.035154 5.075092 0.356917 0.368643 11 H -0.028746 -0.011486 0.004709 0.356917 0.625224 -0.043445 12 H -0.035154 0.004713 -0.010679 0.368643 -0.043445 0.601466 13 H 0.005215 -0.000165 -0.000109 -0.053189 -0.001214 -0.000541 14 H -0.053195 -0.001209 -0.000544 0.005215 -0.000165 -0.000109 15 C -0.008674 0.000464 0.000388 -0.016346 -0.005283 0.002107 16 H 0.000176 -0.000511 0.000014 -0.002062 0.007908 -0.000275 17 C -0.016314 -0.005293 0.002106 -0.008679 0.000463 0.000388 18 H -0.002071 0.007918 -0.000275 0.000178 -0.000510 0.000014 19 O 0.000171 -0.000004 -0.000001 0.000368 0.000142 -0.000024 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038389 -0.027124 0.001155 -0.014263 -0.000243 2 C 0.000197 0.361727 -0.005095 0.001566 0.108651 -0.025380 3 C 0.361729 0.000197 0.108688 -0.025393 -0.005097 0.001566 4 C -0.038391 0.007058 -0.014290 -0.000240 -0.027147 0.001156 5 H -0.000146 -0.007911 0.000247 0.000012 0.000047 -0.000105 6 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053195 -0.008674 0.000176 -0.016314 -0.002071 8 H -0.000165 -0.001209 0.000464 -0.000511 -0.005293 0.007918 9 H -0.000109 -0.000544 0.000388 0.000014 0.002106 -0.000275 10 C -0.053189 0.005215 -0.016346 -0.002062 -0.008679 0.000178 11 H -0.001214 -0.000165 -0.005283 0.007908 0.000463 -0.000510 12 H -0.000541 -0.000109 0.002107 -0.000275 0.000388 0.000014 13 H 0.610149 -0.000003 -0.008930 0.000006 0.000945 -0.000045 14 H -0.000003 0.610160 0.000944 -0.000045 -0.008921 0.000008 15 C -0.008930 0.000944 4.925859 0.363409 0.511386 -0.045553 16 H 0.000006 -0.000045 0.363409 0.566973 -0.045551 -0.000241 17 C 0.000945 -0.008921 0.511386 -0.045551 4.925823 0.363411 18 H -0.000045 0.000008 -0.045553 -0.000241 0.363411 0.566939 19 O 0.000695 -0.000014 0.232641 -0.034869 -0.040899 0.002094 20 O -0.000014 0.000693 -0.040901 0.002095 0.232655 -0.034865 21 C -0.000074 -0.000073 -0.062517 0.005511 -0.062519 0.005511 22 H 0.000000 0.000000 0.005055 0.000722 0.005052 0.000722 23 H 0.000003 0.000003 0.005085 -0.000316 0.005089 -0.000316 19 20 21 22 23 1 C 0.002490 0.001625 0.002092 0.000173 -0.000026 2 C -0.000062 -0.020428 0.001061 -0.000104 0.000222 3 C -0.020453 -0.000064 0.001063 -0.000104 0.000223 4 C 0.001624 0.002498 0.002095 0.000173 -0.000026 5 H -0.000013 0.000454 0.000109 0.000002 0.000087 6 H 0.000455 -0.000013 0.000109 0.000002 0.000088 7 C 0.000171 0.000366 0.000003 0.000003 -0.000003 8 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000368 0.000172 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 14 H -0.000014 0.000693 -0.000073 0.000000 0.000003 15 C 0.232641 -0.040901 -0.062517 0.005055 0.005085 16 H -0.034869 0.002095 0.005511 0.000722 -0.000316 17 C -0.040899 0.232655 -0.062519 0.005052 0.005089 18 H 0.002094 -0.034865 0.005511 0.000722 -0.000316 19 O 8.198927 -0.046022 0.265659 -0.050475 -0.034075 20 O -0.046022 8.198816 0.265687 -0.050482 -0.034075 21 C 0.265659 0.265687 4.653414 0.344919 0.370050 22 H -0.050475 -0.050482 0.344919 0.685972 -0.067638 23 H -0.034075 -0.034075 0.370050 -0.067638 0.603043 Mulliken charges: 1 1 C -0.101575 2 C -0.147903 3 C -0.147915 4 C -0.101602 5 H 0.123301 6 H 0.123301 7 C -0.278305 8 H 0.127342 9 H 0.149024 10 C -0.278287 11 H 0.127350 12 H 0.149033 13 H 0.124732 14 H 0.124719 15 C 0.078394 16 H 0.160060 17 C 0.078419 18 H 0.160074 19 O -0.478358 20 O -0.478310 21 C 0.207917 22 H 0.126006 23 H 0.152584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021726 2 C -0.023184 3 C -0.023183 4 C 0.021699 7 C -0.001940 10 C -0.001904 15 C 0.238455 17 C 0.238493 19 O -0.478358 20 O -0.478310 21 C 0.486507 APT charges: 1 1 C -0.457286 2 C -0.547907 3 C -0.547909 4 C -0.457303 5 H 0.484452 6 H 0.484405 7 C -0.928922 8 H 0.388580 9 H 0.582171 10 C -0.929008 11 H 0.388763 12 H 0.582077 13 H 0.474765 14 H 0.474812 15 C -0.367694 16 H 0.471970 17 C -0.367701 18 H 0.471979 19 O -0.293085 20 O -0.292985 21 C -0.634963 22 H 0.553502 23 H 0.467285 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027167 2 C -0.073095 3 C -0.073145 4 C 0.027102 7 C 0.041830 10 C 0.041832 15 C 0.104276 17 C 0.104278 19 O -0.293085 20 O -0.292985 21 C 0.385824 Electronic spatial extent (au): = 1485.1803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0003 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3029 ZZ= -62.1438 XY= -0.0007 XZ= 2.8235 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0007 XZ= 2.8235 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7730 YYY= -0.0017 ZZZ= -0.9008 XYY= -4.0793 XXY= -0.0021 XXZ= 0.4491 XZZ= 11.0200 YZZ= -0.0016 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9140 YYYY= -453.5177 ZZZZ= -374.8173 XXXY= -0.0077 XXXZ= 18.8637 YYYX= 0.0034 YYYZ= -0.0002 ZZZX= 10.3952 ZZZY= -0.0045 XXYY= -281.2256 XXZZ= -255.2293 YYZZ= -134.5003 XXYZ= 0.0039 YYXZ= 1.1856 ZZXY= -0.0001 N-N= 6.491445264584D+02 E-N=-2.463396843050D+03 KE= 4.958692942797D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.475 0.007 176.000 -16.891 0.009 166.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001046 -0.000000370 -0.000000453 2 6 0.000001655 -0.000000408 -0.000000878 3 6 -0.000004798 0.000001096 0.000004477 4 6 0.000002005 0.000000789 -0.000003104 5 1 -0.000001026 0.000000401 -0.000000584 6 1 -0.000000715 0.000000132 0.000000051 7 6 -0.000000500 0.000000213 -0.000001389 8 1 0.000000309 0.000000311 -0.000001371 9 1 0.000000515 0.000000169 -0.000000930 10 6 0.000001671 -0.000002147 -0.000001352 11 1 0.000001776 -0.000000369 -0.000001038 12 1 0.000000015 0.000000069 -0.000002329 13 1 -0.000000178 0.000000036 -0.000000469 14 1 -0.000000913 0.000000233 0.000001194 15 6 -0.000001161 0.000001346 -0.000007644 16 1 -0.000001160 0.000001213 0.000001799 17 6 0.000003187 0.000004429 0.000004705 18 1 0.000002443 0.000001788 -0.000001794 19 8 0.000014024 -0.000021554 0.000000960 20 8 -0.000014602 -0.000022538 0.000000505 21 6 -0.000000598 0.000033326 0.000004203 22 1 -0.000000310 0.000004909 0.000002427 23 1 -0.000000593 -0.000003075 0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033326 RMS 0.000006354 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 0.2657 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 -0.849460 -0.709388 1.453465 2 6 0 -1.152962 -1.371094 0.285884 3 6 0 -1.152313 1.370992 0.286388 4 6 0 -0.849099 0.708724 1.453742 5 1 0 -0.395198 -1.245863 2.282735 6 1 0 -0.394497 1.244644 2.283181 7 6 0 -2.117745 -0.778607 -0.718946 8 1 0 -1.911283 -1.171409 -1.723685 9 1 0 -3.125657 -1.138442 -0.469686 10 6 0 -2.117736 0.779325 -0.718318 11 1 0 -1.911947 1.172913 -1.722881 12 1 0 -3.125464 1.138971 -0.468046 13 1 0 -1.005408 2.448535 0.232475 14 1 0 -1.006485 -2.448676 0.231546 15 6 0 0.735558 0.686676 -0.913800 16 1 0 0.404868 1.354622 -1.696494 17 6 0 0.735618 -0.686637 -0.913933 18 1 0 0.404847 -1.354602 -1.696564 19 8 0 1.763051 1.144242 -0.093559 20 8 0 1.763020 -1.144221 -0.093622 21 6 0 2.553919 -0.000064 0.196766 22 1 0 3.460136 -0.000088 -0.435062 23 1 0 2.822769 -0.000063 1.256521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375942 0.000000 3 C 2.404531 2.742086 0.000000 4 C 1.418111 2.404551 1.375955 0.000000 5 H 1.087128 2.139463 3.377359 2.171098 0.000000 6 H 2.171096 3.377359 2.139493 1.087126 2.490507 7 C 2.516488 1.513780 2.561939 2.922702 3.492218 8 H 3.381599 2.157149 3.328698 3.841767 4.284327 9 H 3.010593 2.125214 3.280700 3.506324 3.878500 10 C 2.922573 2.561936 1.513785 2.516400 4.009344 11 H 3.842019 3.329139 2.157184 3.381723 4.918939 12 H 3.505543 3.280183 2.125166 3.010020 4.550668 13 H 3.389338 3.822851 1.088846 2.131400 4.269016 14 H 2.131400 1.088848 3.822844 3.389351 2.455159 15 C 3.172574 3.039765 2.339401 2.849014 3.902712 16 H 3.969348 3.712976 2.521290 3.451609 4.820466 17 C 2.849134 2.339825 3.039555 3.172419 3.436592 18 H 3.451417 2.521338 3.712911 3.969146 4.060384 19 O 3.557308 3.869629 2.948749 3.067106 4.002176 20 O 3.067184 2.949314 3.869092 3.556811 3.211746 21 C 3.696678 3.953307 3.952718 3.696336 3.821070 22 H 4.758389 4.866220 4.865700 4.758098 4.878728 23 H 3.745290 4.316052 4.315348 3.744849 3.600063 6 7 8 9 10 6 H 0.000000 7 C 4.009475 0.000000 8 H 4.918630 1.098371 0.000000 9 H 4.551550 1.098862 1.745939 0.000000 10 C 3.492144 1.557932 2.204257 2.180722 0.000000 11 H 4.284429 2.204238 2.344322 2.895850 1.098366 12 H 3.877963 2.180723 2.896329 2.277413 1.098862 13 H 2.455190 3.543577 4.213213 4.225504 2.219807 14 H 4.268998 2.219789 2.504595 2.588306 3.543601 15 C 3.436429 3.213465 3.333791 4.293864 2.861483 16 H 4.060652 3.445263 3.427262 4.492775 2.766103 17 C 3.902377 2.861496 2.810122 3.912918 3.213867 18 H 4.820104 2.766040 2.323522 3.743850 3.445873 19 O 3.211540 4.375960 4.638995 5.408473 3.947657 20 O 4.001344 3.947789 4.019744 4.903123 4.376134 21 C 3.820417 4.823806 4.999821 5.830750 4.823815 22 H 4.878155 5.639099 5.646652 6.683541 5.639182 23 H 3.599185 5.377479 5.715324 6.297576 5.377362 11 12 13 14 15 11 H 0.000000 12 H 1.745963 0.000000 13 H 2.504485 2.588499 0.000000 14 H 4.213733 4.225010 4.897210 0.000000 15 C 2.810751 3.912897 2.729296 3.765231 0.000000 16 H 2.324080 3.744174 2.628012 4.491584 1.080794 17 C 3.334956 4.294138 3.764934 2.729803 1.373314 18 H 3.428784 4.493358 4.491532 2.628015 2.211087 19 O 4.020090 4.902841 3.077636 4.548085 1.392086 20 O 4.639933 5.408367 4.547354 3.078554 2.254009 21 C 5.000488 5.830503 4.320384 4.321271 2.238617 22 H 5.647450 6.683463 5.136384 5.137184 2.850292 23 H 5.715789 6.297064 4.658244 4.659342 3.088423 16 17 18 19 20 16 H 0.000000 17 C 2.211004 0.000000 18 H 2.709224 1.080786 0.000000 19 O 2.111474 2.254052 3.264746 0.000000 20 O 3.264658 1.392066 2.111473 2.288463 0.000000 21 C 3.168285 2.238583 3.168278 1.420984 1.420895 22 H 3.572270 2.850204 3.572238 2.075142 2.075048 23 H 4.049903 3.088438 4.049918 2.062802 2.062778 21 22 23 21 C 0.000000 22 H 1.104734 0.000000 23 H 1.093325 1.807675 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9477120 0.9951438 0.9241776 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 648.5009919632 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= -0.065911 0.000006 -0.022030 Rot= 1.000000 0.000000 -0.000017 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.490924487 A.U. after 13 cycles NFock= 13 Conv=0.25D-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= 1.26D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-02 3.87D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.67D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.49D-07 7.24D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.81D-10 2.34D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.49D-13 5.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D-16 2.28D-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 -0.000066204 -0.000567858 -0.000114416 2 6 -0.003210681 -0.001098604 0.002110391 3 6 -0.003217414 0.001100143 0.002117671 4 6 -0.000062636 0.000567893 -0.000116591 5 1 0.000147237 0.000018264 -0.000126195 6 1 0.000147655 -0.000017843 -0.000125667 7 6 -0.000106254 -0.000051197 0.000166058 8 1 0.000122537 -0.000004479 0.000058956 9 1 -0.000035590 0.000029661 -0.000169861 10 6 -0.000104613 0.000049190 0.000166010 11 1 0.000123929 0.000004373 0.000059160 12 1 -0.000036286 -0.000029347 -0.000171302 13 1 -0.000168076 0.000046520 0.000120064 14 1 -0.000168977 -0.000046310 0.000121720 15 6 0.003038546 -0.000213110 -0.002956774 16 1 -0.000082968 -0.000125929 0.000450634 17 6 0.003041708 0.000218479 -0.002942949 18 1 -0.000079349 0.000129046 0.000447370 19 8 0.000231028 -0.000006556 0.000313895 20 8 0.000202916 -0.000037496 0.000314241 21 6 0.000255737 0.000033264 0.000259820 22 1 -0.000006439 0.000004935 -0.000005001 23 1 0.000034192 -0.000003039 0.000022766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217414 RMS 0.001006526 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 = 0.000003298 at pt 1 Maximum DWI gradient std dev = 0.053669363 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.26561 # 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 -0.849972 -0.712432 1.452302 2 6 0 -1.168000 -1.375864 0.296448 3 6 0 -1.167383 1.375773 0.296980 4 6 0 -0.849602 0.711770 1.452581 5 1 0 -0.385800 -1.245930 2.277940 6 1 0 -0.385086 1.244707 2.278386 7 6 0 -2.118234 -0.778749 -0.718275 8 1 0 -1.904880 -1.171616 -1.721570 9 1 0 -3.128953 -1.137396 -0.478411 10 6 0 -2.118218 0.779461 -0.717656 11 1 0 -1.905476 1.173095 -1.720775 12 1 0 -3.128774 1.137940 -0.476853 13 1 0 -1.014645 2.452196 0.238865 14 1 0 -1.015718 -2.452332 0.237942 15 6 0 0.750349 0.682605 -0.926393 16 1 0 0.395164 1.362038 -1.686649 17 6 0 0.750397 -0.682561 -0.926505 18 1 0 0.395181 -1.361951 -1.686774 19 8 0 1.763912 1.144401 -0.092457 20 8 0 1.763857 -1.144420 -0.092518 21 6 0 2.555097 -0.000030 0.197974 22 1 0 3.460472 -0.000038 -0.435343 23 1 0 2.824283 -0.000075 1.257425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370140 0.000000 3 C 2.407513 2.751637 0.000000 4 C 1.424202 2.407538 1.370145 0.000000 5 H 1.087085 2.134252 3.377632 2.174608 0.000000 6 H 2.174610 3.377637 2.134277 1.087084 2.490637 7 C 2.514814 1.512994 2.564532 2.922959 3.492405 8 H 3.375965 2.158032 3.332812 3.838748 4.278926 9 H 3.016953 2.121935 3.281007 3.513344 3.890262 10 C 2.922826 2.564517 1.512998 2.514736 4.009623 11 H 3.838973 3.333204 2.158053 3.376074 4.914348 12 H 3.512614 3.280525 2.121895 3.016449 4.560223 13 H 3.393290 3.831564 1.088758 2.128245 4.269591 14 H 2.128237 1.088759 3.831563 3.393300 2.452304 15 C 3.188313 3.068012 2.377987 2.867091 3.908686 16 H 3.963180 3.724549 2.525179 3.439049 4.809300 17 C 2.867192 2.378346 3.067823 3.188135 3.446272 18 H 3.438906 2.525252 3.724516 3.962998 4.042567 19 O 3.559002 3.885755 2.966089 3.066719 3.994211 20 O 3.066787 2.966589 3.885261 3.558503 3.201625 21 C 3.698020 3.970400 3.969823 3.697658 3.811483 22 H 4.759268 4.883767 4.883257 4.758957 4.869082 23 H 3.747743 4.330658 4.329990 3.747298 3.591411 6 7 8 9 10 6 H 0.000000 7 C 4.009758 0.000000 8 H 4.914066 1.098392 0.000000 9 H 4.561048 1.098961 1.744985 0.000000 10 C 3.492345 1.558210 2.204554 2.180175 0.000000 11 H 4.279019 2.204534 2.344711 2.894604 1.098387 12 H 3.889804 2.180178 2.895046 2.275337 1.098962 13 H 2.452350 3.545847 4.215192 4.227287 2.220552 14 H 4.269568 2.220534 2.504103 2.589978 3.545865 15 C 3.446125 3.226087 3.334768 4.308373 2.877782 16 H 4.042779 3.440623 3.422108 4.486247 2.755981 17 C 3.908326 2.877787 2.814569 3.931542 3.226466 18 H 4.808948 2.755969 2.308184 3.732303 3.441221 19 O 3.201429 4.377352 4.634433 5.412549 3.949049 20 O 3.993379 3.949167 4.014247 4.908009 4.377513 21 C 3.810795 4.825551 4.994864 5.836054 4.825543 22 H 4.868473 5.639894 5.640388 6.687000 5.639956 23 H 3.590528 5.379424 5.710683 6.304574 5.379306 11 12 13 14 15 11 H 0.000000 12 H 1.745004 0.000000 13 H 2.503971 2.590186 0.000000 14 H 4.215681 4.226819 4.904529 0.000000 15 C 2.815143 3.931541 2.757623 3.781864 0.000000 16 H 2.308638 3.732555 2.623664 4.499339 1.079710 17 C 3.335864 4.308641 3.781556 2.758113 1.365166 18 H 3.423541 4.486828 4.499268 2.623756 2.210098 19 O 4.014554 4.907767 3.088767 4.557630 1.391407 20 O 4.635310 5.412460 4.556922 3.089640 2.249570 21 C 4.995451 5.835817 4.331067 4.331986 2.233228 22 H 5.641097 6.686919 5.147298 5.148139 2.837587 23 H 5.711096 6.304101 4.667811 4.668888 3.088092 16 17 18 19 20 16 H 0.000000 17 C 2.210067 0.000000 18 H 2.723989 1.079703 0.000000 19 O 2.112412 2.249586 3.270637 0.000000 20 O 3.270612 1.391383 2.112403 2.288821 0.000000 21 C 3.173696 2.233214 3.173696 1.421283 1.421294 22 H 3.580102 2.837531 3.580070 2.075001 2.075005 23 H 4.052597 3.088096 4.052598 2.063103 2.063099 21 22 23 21 C 0.000000 22 H 1.104896 0.000000 23 H 1.093113 1.808370 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9415116 0.9910216 0.9207492 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 647.7893292899 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= -0.000125 0.000001 0.000116 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.491841957 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= 1.25D-01 1.44D-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= 1.87D-02 3.95D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.60D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.29D-07 8.02D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.63D-10 2.27D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-13 5.51D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.81D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000133115 -0.000983196 -0.000277860 2 6 -0.005665288 -0.001853991 0.003785529 3 6 -0.005669177 0.001856120 0.003790338 4 6 -0.000133128 0.000982847 -0.000276802 5 1 0.000268380 0.000011847 -0.000176315 6 1 0.000268478 -0.000012051 -0.000176403 7 6 -0.000252385 -0.000077440 0.000299079 8 1 0.000212892 -0.000004915 0.000094624 9 1 -0.000084150 0.000044317 -0.000296738 10 6 -0.000252474 0.000077344 0.000297182 11 1 0.000213386 0.000004506 0.000094549 12 1 -0.000084129 -0.000044175 -0.000297683 13 1 -0.000321081 0.000111164 0.000219568 14 1 -0.000320948 -0.000111212 0.000219309 15 6 0.005462364 -0.000798792 -0.004973200 16 1 -0.000190094 -0.000020148 0.000536553 17 6 0.005459961 0.000800048 -0.004968382 18 1 -0.000190834 0.000018859 0.000535335 19 8 0.000445788 0.000040185 0.000535942 20 8 0.000445903 -0.000040387 0.000536824 21 6 0.000464944 -0.000000848 0.000472832 22 1 0.000000065 -0.000000151 -0.000007596 23 1 0.000054644 0.000000070 0.000033313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005669177 RMS 0.001767267 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 = 0.000003653 at pt 14 Maximum DWI gradient std dev = 0.033219877 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 0.53115 # 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 -0.850389 -0.715224 1.451326 2 6 0 -1.183142 -1.380656 0.306816 3 6 0 -1.182533 1.380569 0.307361 4 6 0 -0.850020 0.714561 1.451608 5 1 0 -0.377022 -1.246033 2.273424 6 1 0 -0.376304 1.244805 2.273868 7 6 0 -2.118975 -0.778898 -0.717483 8 1 0 -1.898192 -1.171727 -1.719198 9 1 0 -3.132526 -1.136405 -0.487633 10 6 0 -2.118959 0.779609 -0.716869 11 1 0 -1.898776 1.173197 -1.718411 12 1 0 -3.132358 1.136957 -0.486095 13 1 0 -1.025320 2.456110 0.245956 14 1 0 -1.026393 -2.456244 0.245026 15 6 0 0.765254 0.679126 -0.939104 16 1 0 0.386588 1.368685 -1.677277 17 6 0 0.765295 -0.679082 -0.939207 18 1 0 0.386599 -1.368600 -1.677397 19 8 0 1.764900 1.144540 -0.091390 20 8 0 1.764846 -1.144560 -0.091449 21 6 0 2.556338 -0.000031 0.199244 22 1 0 3.460829 -0.000039 -0.435577 23 1 0 2.825871 -0.000074 1.258396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365073 0.000000 3 C 2.410669 2.761225 0.000000 4 C 1.429785 2.410695 1.365076 0.000000 5 H 1.087051 2.129670 3.378356 2.177852 0.000000 6 H 2.177854 3.378361 2.129692 1.087050 2.490839 7 C 2.513384 1.512311 2.567202 2.923290 3.492583 8 H 3.370238 2.158630 3.336663 3.835460 4.273231 9 H 3.024087 2.119176 3.281714 3.520875 3.902340 10 C 2.923160 2.567183 1.512314 2.513310 4.009915 11 H 3.835686 3.337042 2.158648 3.370350 4.909497 12 H 3.520164 3.281238 2.119136 3.023604 4.570062 13 H 3.397187 3.840492 1.088703 2.125399 4.270455 14 H 2.125391 1.088705 3.840495 3.397197 2.449630 15 C 3.204476 3.096976 2.416521 2.885458 3.915529 16 H 3.957391 3.736248 2.530033 3.427389 4.798738 17 C 2.885548 2.416854 3.096793 3.204290 3.456489 18 H 3.427236 2.530086 3.736224 3.957203 4.025807 19 O 3.560678 3.902068 2.983634 3.066517 3.986855 20 O 3.066584 2.984123 3.901585 3.560179 3.192259 21 C 3.699324 3.987657 3.987092 3.698963 3.802545 22 H 4.760094 4.901399 4.900903 4.759784 4.860071 23 H 3.750140 4.345537 4.344876 3.749694 3.583464 6 7 8 9 10 6 H 0.000000 7 C 4.010045 0.000000 8 H 4.909210 1.098404 0.000000 9 H 4.570865 1.099058 1.744013 0.000000 10 C 3.492530 1.558508 2.204793 2.179673 0.000000 11 H 4.273330 2.204773 2.344924 2.893305 1.098399 12 H 3.901905 2.179676 2.893739 2.273362 1.099059 13 H 2.449676 3.548179 4.217218 4.229022 2.221200 14 H 4.270431 2.221182 2.503636 2.591248 3.548195 15 C 3.456348 3.239402 3.335888 4.323502 2.894508 16 H 4.026028 3.436738 3.416968 4.480501 2.747210 17 C 3.915156 2.894502 2.818732 3.950453 3.239775 18 H 4.798376 2.747196 2.293639 3.722056 3.437331 19 O 3.192061 4.379052 4.629590 5.417057 3.950793 20 O 3.986015 3.950910 4.008510 4.913378 4.379215 21 C 3.801852 4.827585 4.989602 5.841774 4.827578 22 H 4.859458 5.640949 5.633795 6.690768 5.641012 23 H 3.582573 5.381651 5.705752 6.312081 5.381535 11 12 13 14 15 11 H 0.000000 12 H 1.744030 0.000000 13 H 2.503503 2.591461 0.000000 14 H 4.217699 4.228560 4.912354 0.000000 15 C 2.819306 3.950469 2.787148 3.800356 0.000000 16 H 2.294079 3.722310 2.621984 4.507976 1.078786 17 C 3.336972 4.323773 3.800045 2.787625 1.358208 18 H 3.418386 4.481080 4.507905 2.622065 2.209443 19 O 4.008809 4.913144 3.101507 4.568384 1.390871 20 O 4.630458 5.416980 4.567679 3.102377 2.245781 21 C 4.990182 5.841549 4.343166 4.344081 2.228244 22 H 5.634494 6.690697 5.159719 5.160554 2.825054 23 H 5.706158 6.311622 4.678627 4.679703 3.088116 16 17 18 19 20 16 H 0.000000 17 C 2.209416 0.000000 18 H 2.737286 1.078782 0.000000 19 O 2.113060 2.245796 3.275822 0.000000 20 O 3.275797 1.390850 2.113052 2.289100 0.000000 21 C 3.178447 2.228231 3.178447 1.421578 1.421587 22 H 3.586946 2.825004 3.586916 2.074778 2.074780 23 H 4.054846 3.088119 4.054848 2.063424 2.063420 21 22 23 21 C 0.000000 22 H 1.105035 0.000000 23 H 1.092910 1.809066 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9350804 0.9867090 0.9171783 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 647.0296231519 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= -0.000146 0.000000 0.000125 Rot= 1.000000 0.000000 0.000003 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.493190182 A.U. after 12 cycles NFock= 12 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= 1.23D-01 1.47D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-02 3.92D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.54D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.11D-07 8.64D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-10 2.30D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.18D-13 5.48D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000143256 -0.001190878 -0.000325714 2 6 -0.007453493 -0.002395737 0.004909774 3 6 -0.007457124 0.002398023 0.004915132 4 6 -0.000143261 0.001189986 -0.000324453 5 1 0.000329185 0.000006661 -0.000202342 6 1 0.000329299 -0.000006863 -0.000202439 7 6 -0.000468824 -0.000097077 0.000439950 8 1 0.000286516 -0.000000637 0.000127119 9 1 -0.000128045 0.000051587 -0.000404723 10 6 -0.000469223 0.000096926 0.000438016 11 1 0.000286933 0.000000323 0.000126761 12 1 -0.000128417 -0.000051266 -0.000405498 13 1 -0.000482901 0.000163670 0.000315274 14 1 -0.000482910 -0.000163533 0.000315020 15 6 0.007229388 -0.000988129 -0.006451117 16 1 -0.000217676 0.000032723 0.000566264 17 6 0.007226029 0.000987953 -0.006446961 18 1 -0.000217802 -0.000032689 0.000566545 19 8 0.000694024 0.000038508 0.000669426 20 8 0.000694088 -0.000039024 0.000670686 21 6 0.000640681 -0.000000558 0.000660269 22 1 0.000007313 -0.000000019 -0.000003370 23 1 0.000069475 0.000000048 0.000046382 ------------------------------------------------------------------- Cartesian Forces: Max 0.007457124 RMS 0.002314096 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 = 0.000003328 at pt 28 Maximum DWI gradient std dev = 0.019729091 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 0.79670 # 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 -0.850710 -0.717731 1.450538 2 6 0 -1.198382 -1.385427 0.316976 3 6 0 -1.197780 1.385345 0.317530 4 6 0 -0.850341 0.717066 1.450822 5 1 0 -0.369035 -1.246179 2.269282 6 1 0 -0.368315 1.244945 2.269725 7 6 0 -2.120041 -0.779050 -0.716562 8 1 0 -1.891222 -1.171707 -1.716547 9 1 0 -3.136428 -1.135509 -0.497392 10 6 0 -2.120026 0.779761 -0.715951 11 1 0 -1.891798 1.173171 -1.715770 12 1 0 -3.136270 1.136070 -0.495870 13 1 0 -1.037733 2.460305 0.253875 14 1 0 -1.038806 -2.460437 0.252940 15 6 0 0.780271 0.676253 -0.951905 16 1 0 0.379663 1.374475 -1.668899 17 6 0 0.780306 -0.676210 -0.951999 18 1 0 0.379671 -1.374391 -1.669014 19 8 0 1.766074 1.144631 -0.090384 20 8 0 1.766020 -1.144652 -0.090441 21 6 0 2.557664 -0.000032 0.200622 22 1 0 3.461309 -0.000040 -0.435603 23 1 0 2.827441 -0.000073 1.259514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360756 0.000000 3 C 2.413937 2.770773 0.000000 4 C 1.434797 2.413963 1.360757 0.000000 5 H 1.087019 2.125724 3.379507 2.180794 0.000000 6 H 2.180796 3.379512 2.125744 1.087018 2.491124 7 C 2.512226 1.511737 2.569926 2.923705 3.492777 8 H 3.364399 2.158916 3.340187 3.831856 4.267251 9 H 3.032074 2.116997 3.282859 3.528989 3.914740 10 C 2.923580 2.569904 1.511738 2.512157 4.010239 11 H 3.832085 3.340554 2.158932 3.364516 4.904354 12 H 3.528295 3.282389 2.116956 3.031608 4.580258 13 H 3.401013 3.849603 1.088671 2.122894 4.271655 14 H 2.122886 1.088673 3.849608 3.401024 2.447172 15 C 3.221028 3.126604 2.454987 2.904076 3.923352 16 H 3.952472 3.748465 2.536601 3.417273 4.789327 17 C 2.904156 2.455299 3.126426 3.220835 3.467348 18 H 3.417110 2.536636 3.748446 3.952277 4.010881 19 O 3.562358 3.918563 3.001461 3.066554 3.980287 20 O 3.066619 3.001940 3.918091 3.561858 3.183875 21 C 3.700594 4.005089 4.004534 3.700233 3.794443 22 H 4.760895 4.919186 4.918700 4.760584 4.851886 23 H 3.752376 4.360601 4.359945 3.751929 3.576293 6 7 8 9 10 6 H 0.000000 7 C 4.010363 0.000000 8 H 4.904061 1.098411 0.000000 9 H 4.581043 1.099155 1.743039 0.000000 10 C 3.492728 1.558812 2.204942 2.179244 0.000000 11 H 4.267355 2.204921 2.344877 2.891981 1.098406 12 H 3.914326 2.179246 2.892409 2.271580 1.099156 13 H 2.447216 3.550572 4.219303 4.230698 2.221744 14 H 4.271631 2.221725 2.503261 2.591997 3.550587 15 C 3.467211 3.253476 3.337141 4.339309 2.911720 16 H 4.011111 3.434114 3.412072 4.476086 2.740482 17 C 3.922967 2.911704 2.822607 3.969689 3.253844 18 H 4.788952 2.740466 2.280415 3.713854 3.434703 19 O 3.183676 4.381157 4.624462 5.422105 3.953004 20 O 3.979440 3.953120 4.002546 4.919318 4.381322 21 C 3.793745 4.830012 4.984069 5.848009 4.830007 22 H 4.851268 5.642452 5.627007 6.695016 5.642516 23 H 3.575395 5.384168 5.700478 6.320101 5.384054 11 12 13 14 15 11 H 0.000000 12 H 1.743056 0.000000 13 H 2.503127 2.592214 0.000000 14 H 4.219776 4.230240 4.920742 0.000000 15 C 2.823185 3.969723 2.818135 3.820931 0.000000 16 H 2.280846 3.714111 2.623947 4.517972 1.078000 17 C 3.338218 4.339583 3.820619 2.818601 1.352464 18 H 3.413477 4.476664 4.517901 2.624019 2.209042 19 O 4.002840 4.919093 3.116223 4.580583 1.390469 20 O 4.625325 5.422040 4.579880 3.117090 2.242658 21 C 4.984644 5.847796 4.356945 4.357858 2.223691 22 H 5.627700 6.694956 5.173979 5.174812 2.812811 23 H 5.700880 6.319656 4.690878 4.691956 3.088478 16 17 18 19 20 16 H 0.000000 17 C 2.209021 0.000000 18 H 2.748866 1.077996 0.000000 19 O 2.113451 2.242673 3.280192 0.000000 20 O 3.280171 1.390450 2.113442 2.289283 0.000000 21 C 3.182463 2.223680 3.182460 1.421813 1.421820 22 H 3.592611 2.812765 3.592581 2.074432 2.074434 23 H 4.056675 3.088481 4.056675 2.063752 2.063748 21 22 23 21 C 0.000000 22 H 1.105150 0.000000 23 H 1.092718 1.809754 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9284384 0.9821726 0.9134478 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 646.2165119907 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= -0.000166 0.000000 0.000129 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.494832997 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.50D-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= 1.70D-02 3.80D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-07 9.08D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.33D-10 2.30D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 5.39D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.40D-16 2.23D-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 -0.000127374 -0.001236274 -0.000310810 2 6 -0.008629465 -0.002709393 0.005575615 3 6 -0.008632789 0.002711692 0.005581241 4 6 -0.000127388 0.001235087 -0.000309708 5 1 0.000344871 0.000001346 -0.000204862 6 1 0.000344999 -0.000001595 -0.000204979 7 6 -0.000735331 -0.000110540 0.000574282 8 1 0.000340159 0.000006473 0.000156690 9 1 -0.000164464 0.000052654 -0.000488497 10 6 -0.000736019 0.000110640 0.000572407 11 1 0.000340483 -0.000006786 0.000156273 12 1 -0.000164926 -0.000052282 -0.000489203 13 1 -0.000639502 0.000205495 0.000401655 14 1 -0.000639558 -0.000205382 0.000401358 15 6 0.008407631 -0.000962943 -0.007396958 16 1 -0.000187177 0.000056824 0.000531214 17 6 0.008404076 0.000962785 -0.007392419 18 1 -0.000187342 -0.000056879 0.000531504 19 8 0.000951582 0.000012764 0.000710923 20 8 0.000951898 -0.000013267 0.000712481 21 6 0.000790265 -0.000000453 0.000823477 22 1 0.000018964 -0.000000024 0.000008313 23 1 0.000076409 0.000000058 0.000060003 ------------------------------------------------------------------- Cartesian Forces: Max 0.008632789 RMS 0.002666609 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 = 0.000002827 at pt 28 Maximum DWI gradient std dev = 0.014062671 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 1.06226 # 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 -0.850954 -0.719947 1.449917 2 6 0 -1.213700 -1.390116 0.326929 3 6 0 -1.213104 1.390038 0.327494 4 6 0 -0.850585 0.719280 1.450203 5 1 0 -0.361928 -1.246363 2.265569 6 1 0 -0.361204 1.245124 2.266011 7 6 0 -2.121480 -0.779201 -0.715504 8 1 0 -1.884010 -1.171545 -1.713599 9 1 0 -3.140665 -1.134747 -0.507652 10 6 0 -2.121467 0.779913 -0.714897 11 1 0 -1.884580 1.173004 -1.712831 12 1 0 -3.140519 1.135317 -0.506143 13 1 0 -1.051999 2.464759 0.262677 14 1 0 -1.053074 -2.464888 0.261735 15 6 0 0.795386 0.673933 -0.964738 16 1 0 0.374661 1.379388 -1.661888 17 6 0 0.795414 -0.673891 -0.964825 18 1 0 0.374665 -1.379304 -1.661995 19 8 0 1.767466 1.144666 -0.089475 20 8 0 1.767412 -1.144688 -0.089530 21 6 0 2.559099 -0.000033 0.202129 22 1 0 3.462007 -0.000040 -0.435309 23 1 0 2.828927 -0.000071 1.260822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357134 0.000000 3 C 2.417235 2.780155 0.000000 4 C 1.439228 2.417261 1.357134 0.000000 5 H 1.086991 2.122382 3.381013 2.183429 0.000000 6 H 2.183431 3.381018 2.122400 1.086990 2.491488 7 C 2.511334 1.511274 2.572663 2.924194 3.493002 8 H 3.358419 2.158899 3.343334 3.827902 4.260999 9 H 3.040874 2.115404 3.284434 3.537666 3.927416 10 C 2.924073 2.572639 1.511276 2.511270 4.010605 11 H 3.828136 3.343693 2.158914 3.358541 4.898926 12 H 3.536988 3.283969 2.115363 3.040423 4.590790 13 H 3.404749 3.858800 1.088660 2.120727 4.273196 14 H 2.120719 1.088662 3.858807 3.404759 2.444962 15 C 3.237885 3.156760 2.493331 2.922878 3.932150 16 H 3.948755 3.761441 2.545338 3.409117 4.781428 17 C 2.922949 2.493622 3.156585 3.237684 3.478881 18 H 3.408943 2.545357 3.761427 3.948553 3.998251 19 O 3.564076 3.935209 3.019580 3.066880 3.974616 20 O 3.066944 3.020051 3.934745 3.563574 3.176621 21 C 3.701853 4.022676 4.022130 3.701492 3.787285 22 H 4.761720 4.937161 4.936684 4.761410 4.844641 23 H 3.754398 4.375754 4.375102 3.753950 3.569919 6 7 8 9 10 6 H 0.000000 7 C 4.010723 0.000000 8 H 4.898624 1.098416 0.000000 9 H 4.591557 1.099252 1.742081 0.000000 10 C 3.492958 1.559115 2.204990 2.178908 0.000000 11 H 4.261110 2.204969 2.344549 2.890661 1.098412 12 H 3.927020 2.178911 2.891086 2.270064 1.099253 13 H 2.445006 3.553014 4.221447 4.232302 2.222187 14 H 4.273172 2.222167 2.503025 2.592155 3.553028 15 C 3.478749 3.268306 3.338524 4.355772 2.929451 16 H 3.998488 3.433055 3.407569 4.473327 2.736204 17 C 3.931753 2.929424 2.826241 3.989250 3.268670 18 H 4.781042 2.736185 2.268796 3.708081 3.433640 19 O 3.176419 4.383729 4.619079 5.427739 3.955755 20 O 3.973761 3.955870 3.996399 4.925866 4.383897 21 C 3.786581 4.832906 4.978320 5.854800 4.832903 22 H 4.844018 5.644549 5.620173 6.699856 5.644615 23 H 3.569013 5.386970 5.694849 6.328588 5.386858 11 12 13 14 15 11 H 0.000000 12 H 1.742096 0.000000 13 H 2.502889 2.592376 0.000000 14 H 4.221915 4.231848 4.929647 0.000000 15 C 2.826823 3.989302 2.850690 3.843597 0.000000 16 H 2.269220 3.708342 2.630083 4.529592 1.077355 17 C 3.339596 4.356052 3.843282 2.851145 1.347824 18 H 3.408966 4.473905 4.529520 2.630146 2.208836 19 O 3.996690 4.925649 3.133056 4.594309 1.390185 20 O 4.619940 5.427686 4.593608 3.133921 2.240135 21 C 4.978893 5.854598 4.372516 4.373427 2.219571 22 H 5.620862 6.699806 5.190248 5.191079 2.800965 23 H 5.695250 6.328156 4.704601 4.705681 3.089125 16 17 18 19 20 16 H 0.000000 17 C 2.208819 0.000000 18 H 2.758692 1.077351 0.000000 19 O 2.113642 2.240150 3.283769 0.000000 20 O 3.283751 1.390170 2.113632 2.289354 0.000000 21 C 3.185770 2.219561 3.185766 1.421989 1.421994 22 H 3.597086 2.800924 3.597056 2.073987 2.073989 23 H 4.058148 3.089128 4.058146 2.064080 2.064076 21 22 23 21 C 0.000000 22 H 1.105246 0.000000 23 H 1.092537 1.810428 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9216574 0.9773994 0.9095544 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 645.3519953045 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= -0.000186 0.000000 0.000131 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.496654145 A.U. after 12 cycles NFock= 12 Conv=0.40D-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= 1.19D-01 1.53D-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= 1.63D-02 3.59D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-07 9.33D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-10 2.29D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.82D-13 5.23D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.22D-16 2.05D-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 -0.000105795 -0.001172329 -0.000265225 2 6 -0.009287700 -0.002819761 0.005882125 3 6 -0.009290675 0.002821975 0.005887695 4 6 -0.000105811 0.001170847 -0.000264274 5 1 0.000326870 -0.000003444 -0.000190465 6 1 0.000327003 0.000003180 -0.000190591 7 6 -0.001027547 -0.000116538 0.000694467 8 1 0.000373536 0.000015083 0.000182342 9 1 -0.000192339 0.000048344 -0.000546126 10 6 -0.001028470 0.000116873 0.000692660 11 1 0.000373796 -0.000015379 0.000181882 12 1 -0.000192858 -0.000047925 -0.000546768 13 1 -0.000780074 0.000233960 0.000474793 14 1 -0.000780147 -0.000233830 0.000474451 15 6 0.009086228 -0.000823998 -0.007883432 16 1 -0.000113982 0.000059930 0.000446387 17 6 0.009082684 0.000823768 -0.007878781 18 1 -0.000114134 -0.000060012 0.000446679 19 8 0.001209630 -0.000029305 0.000667314 20 8 0.001210071 0.000028861 0.000669107 21 6 0.000918994 -0.000000344 0.000963488 22 1 0.000035882 -0.000000024 0.000027967 23 1 0.000074838 0.000000070 0.000074305 ------------------------------------------------------------------- Cartesian Forces: Max 0.009290675 RMS 0.002857813 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 = 0.000002278 at pt 28 Maximum DWI gradient std dev = 0.010706171 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 1.32782 # 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 -0.851148 -0.721881 1.449440 2 6 0 -1.229070 -1.394655 0.336683 3 6 0 -1.228478 1.394580 0.337257 4 6 0 -0.850778 0.721211 1.449727 5 1 0 -0.355770 -1.246586 2.262327 6 1 0 -0.355043 1.245342 2.262766 7 6 0 -2.123334 -0.779346 -0.714306 8 1 0 -1.876624 -1.171238 -1.710340 9 1 0 -3.145228 -1.134155 -0.518331 10 6 0 -2.123322 0.780059 -0.713701 11 1 0 -1.877190 1.172692 -1.709581 12 1 0 -3.145093 1.134733 -0.516833 13 1 0 -1.068154 2.469420 0.272373 14 1 0 -1.069231 -2.469546 0.271425 15 6 0 0.810579 0.672095 -0.977540 16 1 0 0.371790 1.383434 -1.656553 17 6 0 0.810602 -0.672053 -0.977619 18 1 0 0.371792 -1.383351 -1.656655 19 8 0 1.769109 1.144640 -0.088703 20 8 0 1.769056 -1.144662 -0.088755 21 6 0 2.560669 -0.000033 0.203783 22 1 0 3.463028 -0.000041 -0.434571 23 1 0 2.830245 -0.000070 1.262365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354133 0.000000 3 C 2.420483 2.789236 0.000000 4 C 1.443092 2.420508 1.354132 0.000000 5 H 1.086968 2.119594 3.382791 2.185767 0.000000 6 H 2.185769 3.382795 2.119610 1.086968 2.491928 7 C 2.510688 1.510924 2.575366 2.924741 3.493270 8 H 3.352273 2.158598 3.346068 3.823578 4.254499 9 H 3.050393 2.114373 3.286406 3.546849 3.940277 10 C 2.924625 2.575340 1.510926 2.510628 4.011019 11 H 3.823818 3.346420 2.158613 3.352400 4.893228 12 H 3.546185 3.285946 2.114333 3.049957 4.601601 13 H 3.408368 3.867959 1.088666 2.118879 4.275056 14 H 2.118871 1.088668 3.867967 3.408379 2.443021 15 C 3.254956 3.187288 2.531488 2.941793 3.941883 16 H 3.946532 3.775384 2.556610 3.403261 4.775350 17 C 2.941855 2.531760 3.187117 3.254747 3.491098 18 H 3.403079 2.556615 3.775374 3.946323 3.988291 19 O 3.565884 3.951968 3.037999 3.067551 3.969939 20 O 3.067614 3.038462 3.951512 3.565381 3.170625 21 C 3.703136 4.040390 4.039851 3.702775 3.781152 22 H 4.762632 4.955357 4.954888 4.762322 4.838425 23 H 3.756150 4.390876 4.390229 3.755700 3.564326 6 7 8 9 10 6 H 0.000000 7 C 4.011131 0.000000 8 H 4.892917 1.098421 0.000000 9 H 4.602352 1.099346 1.741154 0.000000 10 C 3.493230 1.559405 2.204928 2.178686 0.000000 11 H 4.254616 2.204906 2.343930 2.889384 1.098417 12 H 3.939896 2.178689 2.889805 2.268888 1.099348 13 H 2.443063 3.555478 4.223644 4.233816 2.222536 14 H 4.275032 2.222515 2.502974 2.591670 3.555491 15 C 3.490970 3.283873 3.340050 4.372851 2.947719 16 H 3.988535 3.433816 3.403617 4.472496 2.734706 17 C 3.941475 2.947682 2.829709 4.009124 3.284234 18 H 4.774953 2.734684 2.259037 3.705038 3.434399 19 O 3.170421 4.386823 4.613499 5.433986 3.959112 20 O 3.969077 3.959226 3.990142 4.933035 4.386994 21 C 3.780443 4.836332 4.972440 5.862162 4.836331 22 H 4.837797 5.647390 5.613482 6.705392 5.647458 23 H 3.563414 5.390033 5.688869 6.337453 5.389923 11 12 13 14 15 11 H 0.000000 12 H 1.741168 0.000000 13 H 2.502836 2.591893 0.000000 14 H 4.224107 4.233366 4.938966 0.000000 15 C 2.830298 4.009193 2.884840 3.868269 0.000000 16 H 2.259455 3.705304 2.640750 4.543027 1.076846 17 C 3.341119 4.373137 3.867952 2.885284 1.344147 18 H 3.405008 4.473077 4.542955 2.640806 2.208753 19 O 3.990431 4.932827 3.152060 4.609578 1.390004 20 O 4.614360 5.433945 4.608879 3.152922 2.238129 21 C 4.973012 5.861971 4.389904 4.390813 2.215873 22 H 5.614168 6.705352 5.208610 5.209439 2.789635 23 H 5.689270 6.337034 4.719744 4.720825 3.089989 16 17 18 19 20 16 H 0.000000 17 C 2.208740 0.000000 18 H 2.766785 1.076843 0.000000 19 O 2.113688 2.238142 3.286596 0.000000 20 O 3.286580 1.389990 2.113677 2.289302 0.000000 21 C 3.188420 2.215865 3.188414 1.422108 1.422113 22 H 3.600416 2.789599 3.600386 2.073471 2.073472 23 H 4.059331 3.089992 4.059328 2.064402 2.064398 21 22 23 21 C 0.000000 22 H 1.105327 0.000000 23 H 1.092368 1.811079 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9148185 0.9723827 0.9054984 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 644.4401654430 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= -0.000204 0.000000 0.000130 Rot= 1.000000 0.000000 0.000034 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.498560788 A.U. after 11 cycles NFock= 11 Conv=0.86D-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= 1.17D-01 1.54D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-02 3.33D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.65D-07 9.39D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.09D-10 2.25D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.67D-13 5.02D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-16 1.74D-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 -0.000094399 -0.001047432 -0.000212161 2 6 -0.009533201 -0.002763693 0.005923531 3 6 -0.009535777 0.002765720 0.005928841 4 6 -0.000094454 0.001045741 -0.000211433 5 1 0.000286643 -0.000007611 -0.000165403 6 1 0.000286765 0.000007340 -0.000165527 7 6 -0.001320964 -0.000114908 0.000795795 8 1 0.000387718 0.000023975 0.000203410 9 1 -0.000211320 0.000039951 -0.000577663 10 6 -0.001322025 0.000115506 0.000794091 11 1 0.000387919 -0.000024253 0.000202933 12 1 -0.000211864 -0.000039504 -0.000578241 13 1 -0.000896054 0.000247797 0.000531803 14 1 -0.000896117 -0.000247670 0.000531419 15 6 0.009366440 -0.000648382 -0.007998291 16 1 -0.000016472 0.000051930 0.000328931 17 6 0.009363052 0.000648121 -0.007993776 18 1 -0.000016618 -0.000052066 0.000329193 19 8 0.001459618 -0.000077033 0.000551871 20 8 0.001460143 0.000076630 0.000553888 21 6 0.001028234 -0.000000201 0.001082540 22 1 0.000057811 -0.000000031 0.000055034 23 1 0.000064919 0.000000075 0.000089213 ------------------------------------------------------------------- Cartesian Forces: Max 0.009535777 RMS 0.002923036 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 = 0.000001754 at pt 33 Maximum DWI gradient std dev = 0.008378195 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 1.59337 # 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 -0.851326 -0.723549 1.449078 2 6 0 -1.244461 -1.398977 0.346243 3 6 0 -1.243873 1.398905 0.346824 4 6 0 -0.850957 0.722876 1.449366 5 1 0 -0.350611 -1.246848 2.259575 6 1 0 -0.349882 1.245599 2.260012 7 6 0 -2.125634 -0.779479 -0.712962 8 1 0 -1.869160 -1.170787 -1.706764 9 1 0 -3.150094 -1.133763 -0.529312 10 6 0 -2.125624 0.780192 -0.712361 11 1 0 -1.869722 1.172236 -1.706015 12 1 0 -3.149971 1.134350 -0.527823 13 1 0 -1.086149 2.474207 0.282937 14 1 0 -1.087226 -2.474331 0.281981 15 6 0 0.825831 0.670660 -0.990245 16 1 0 0.371181 1.386664 -1.653123 17 6 0 0.825848 -0.670618 -0.990317 18 1 0 0.371180 -1.386584 -1.653219 19 8 0 1.771036 1.144555 -0.088110 20 8 0 1.770984 -1.144577 -0.088160 21 6 0 2.562391 -0.000034 0.205606 22 1 0 3.464479 -0.000041 -0.433252 23 1 0 2.831296 -0.000068 1.264196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351667 0.000000 3 C 2.423606 2.797881 0.000000 4 C 1.446425 2.423631 1.351665 0.000000 5 H 1.086951 2.117298 3.384751 2.187829 0.000000 6 H 2.187831 3.384755 2.117312 1.086951 2.492448 7 C 2.510261 1.510682 2.577985 2.925327 3.493583 8 H 3.345944 2.158044 3.348361 3.818881 4.247778 9 H 3.060496 2.113852 3.288723 3.556446 3.953199 10 C 2.925216 2.577957 1.510683 2.510204 4.011479 11 H 3.819128 3.348708 2.158058 3.346078 4.887286 12 H 3.555797 3.288267 2.113813 3.060074 4.612603 13 H 3.411843 3.876935 1.088685 2.117318 4.277192 14 H 2.117310 1.088687 3.876944 3.411854 2.441351 15 C 3.272151 3.218028 2.569390 2.960751 3.952491 16 H 3.946033 3.790456 2.570669 3.399952 4.771329 17 C 2.960804 2.569646 3.217859 3.271935 3.503983 18 H 3.399763 2.570661 3.790451 3.945818 3.981265 19 O 3.567848 3.968808 3.056720 3.068630 3.966336 20 O 3.068693 3.057177 3.968359 3.567344 3.165989 21 C 3.704478 4.058195 4.057661 3.704117 3.776098 22 H 4.763696 4.973806 4.973343 4.763386 4.833297 23 H 3.757567 4.405835 4.405190 3.757116 3.559462 6 7 8 9 10 6 H 0.000000 7 C 4.011585 0.000000 8 H 4.886966 1.098427 0.000000 9 H 4.613337 1.099438 1.740275 0.000000 10 C 3.493546 1.559671 2.204752 2.178594 0.000000 11 H 4.247901 2.204730 2.343023 2.888185 1.098423 12 H 3.952834 2.178597 2.888605 2.268114 1.099440 13 H 2.441392 3.557924 4.225873 4.235218 2.222794 14 H 4.277168 2.222775 2.503148 2.590510 3.557935 15 C 3.503859 3.300141 3.341751 4.390488 2.966530 16 H 3.981515 3.436592 3.400377 4.473800 2.736216 17 C 3.952072 2.966484 2.833113 4.029286 3.300500 18 H 4.770922 2.736191 2.251346 3.704924 3.437174 19 O 3.165783 4.390488 4.607805 5.440856 3.963131 20 O 3.965467 3.963244 3.983868 4.940824 4.390662 21 C 3.775384 4.840339 4.966534 5.870088 4.840341 22 H 4.832664 5.651117 5.607154 6.711716 5.651187 23 H 3.558543 5.393310 5.682558 6.346571 5.393203 11 12 13 14 15 11 H 0.000000 12 H 1.740289 0.000000 13 H 2.503007 2.590735 0.000000 14 H 4.226331 4.234770 4.948539 0.000000 15 C 2.833710 4.029372 2.920521 3.894780 0.000000 16 H 2.251760 3.705195 2.656104 4.558384 1.076465 17 C 3.342819 4.390780 3.894462 2.920955 1.341278 18 H 3.401763 4.474386 4.558313 2.656152 2.208731 19 O 3.984156 4.940623 3.173194 4.626334 1.389905 20 O 4.608667 5.440828 4.625637 3.174053 2.236550 21 C 4.967105 5.869908 4.409046 4.409953 2.212585 22 H 5.607839 6.711686 5.229058 5.229884 2.778947 23 H 5.682959 6.346163 4.736167 4.737250 3.090998 16 17 18 19 20 16 H 0.000000 17 C 2.208721 0.000000 18 H 2.773248 1.076461 0.000000 19 O 2.113641 2.236562 3.288742 0.000000 20 O 3.288729 1.389893 2.113629 2.289132 0.000000 21 C 3.190487 2.212577 3.190479 1.422179 1.422183 22 H 3.602711 2.778915 3.602682 2.072914 2.072915 23 H 4.060288 3.091001 4.060284 2.064714 2.064711 21 22 23 21 C 0.000000 22 H 1.105397 0.000000 23 H 1.092210 1.811698 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9080041 0.9671219 0.9012819 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 643.4865155916 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= -0.000221 0.000000 0.000130 Rot= 1.000000 0.000000 0.000045 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.500483006 A.U. after 11 cycles NFock= 11 Conv=0.69D-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= 1.15D-01 1.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-02 3.21D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-07 9.27D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.98D-10 2.19D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.53D-13 4.91D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-16 1.45D-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 -0.000103070 -0.000898189 -0.000164039 2 6 -0.009468891 -0.002584647 0.005780131 3 6 -0.009471059 0.002586459 0.005784941 4 6 -0.000103147 0.000896252 -0.000163374 5 1 0.000234404 -0.000011083 -0.000135266 6 1 0.000234507 0.000010843 -0.000135375 7 6 -0.001594825 -0.000106675 0.000876596 8 1 0.000384942 0.000032184 0.000219650 9 1 -0.000222053 0.000029146 -0.000585162 10 6 -0.001596016 0.000107442 0.000874965 11 1 0.000385106 -0.000032409 0.000219157 12 1 -0.000222606 -0.000028663 -0.000585664 13 1 -0.000981849 0.000247320 0.000571149 14 1 -0.000981905 -0.000247118 0.000570741 15 6 0.009346369 -0.000481631 -0.007834708 16 1 0.000088996 0.000040064 0.000197146 17 6 0.009343375 0.000481160 -0.007830425 18 1 0.000088884 -0.000040160 0.000197432 19 8 0.001695081 -0.000120127 0.000381865 20 8 0.001695505 0.000119889 0.000383951 21 6 0.001117403 -0.000000134 0.001183690 22 1 0.000083392 -0.000000018 0.000088175 23 1 0.000047456 0.000000093 0.000104426 ------------------------------------------------------------------- Cartesian Forces: Max 0.009471059 RMS 0.002895845 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 = 0.000001326 at pt 33 Maximum DWI gradient std dev = 0.006789459 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 1.85893 # 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 -0.851532 -0.724975 1.448808 2 6 0 -1.259844 -1.403020 0.355609 3 6 0 -1.259259 1.402951 0.356198 4 6 0 -0.851163 0.724299 1.449098 5 1 0 -0.346471 -1.247151 2.257315 6 1 0 -0.345740 1.245897 2.257750 7 6 0 -2.128400 -0.779593 -0.711471 8 1 0 -1.861725 -1.170199 -1.702869 9 1 0 -3.155234 -1.133592 -0.540448 10 6 0 -2.128392 0.780308 -0.710872 11 1 0 -1.862285 1.171645 -1.702130 12 1 0 -3.155122 1.134189 -0.538967 13 1 0 -1.105847 2.479022 0.294298 14 1 0 -1.106926 -2.479142 0.293334 15 6 0 0.841118 0.669553 -1.002791 16 1 0 0.372876 1.389162 -1.651723 17 6 0 0.841131 -0.669512 -1.002856 18 1 0 0.372873 -1.389083 -1.651814 19 8 0 1.773279 1.144418 -0.087740 20 8 0 1.773227 -1.144441 -0.087788 21 6 0 2.564278 -0.000034 0.207620 22 1 0 3.466461 -0.000042 -0.431209 23 1 0 2.831969 -0.000066 1.266368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349647 0.000000 3 C 2.426542 2.805971 0.000000 4 C 1.449275 2.426566 1.349644 0.000000 5 H 1.086939 2.115427 3.386807 2.189645 0.000000 6 H 2.189647 3.386811 2.115439 1.086939 2.493048 7 C 2.510016 1.510534 2.580470 2.925933 3.493934 8 H 3.339429 2.157267 3.350198 3.813824 4.240870 9 H 3.071018 2.113768 3.291314 3.566342 3.966047 10 C 2.925827 2.580441 1.510535 2.509964 4.011977 11 H 3.814079 3.350541 2.157281 3.339569 4.881134 12 H 3.565707 3.290862 2.113730 3.070609 4.623688 13 H 3.415138 3.885579 1.088713 2.116005 4.279538 14 H 2.115998 1.088715 3.885589 3.415148 2.439942 15 C 3.289394 3.248823 2.606973 2.979693 3.963888 16 H 3.947410 3.806762 2.587625 3.399324 4.769506 17 C 2.979738 2.607213 3.248656 3.289171 3.517496 18 H 3.399127 2.587607 3.806760 3.947189 3.977297 19 O 3.570049 3.985704 3.075745 3.070190 3.963865 20 O 3.070251 3.076196 3.985260 3.569542 3.162780 21 C 3.705920 4.076049 4.075521 3.705558 3.772136 22 H 4.764983 4.992534 4.992077 4.764672 4.829275 23 H 3.758584 4.420485 4.419843 3.758132 3.555232 6 7 8 9 10 6 H 0.000000 7 C 4.012077 0.000000 8 H 4.880803 1.098435 0.000000 9 H 4.624407 1.099523 1.739463 0.000000 10 C 3.493901 1.559901 2.204461 2.178637 0.000000 11 H 4.240999 2.204439 2.341844 2.887099 1.098431 12 H 3.965695 2.178641 2.887516 2.267781 1.099526 13 H 2.439980 3.560303 4.228102 4.236480 2.222970 14 H 4.279515 2.222950 2.503573 2.588680 3.560313 15 C 3.517376 3.317067 3.343674 4.408619 2.985879 16 H 3.977552 3.441505 3.397998 4.477363 2.740848 17 C 3.963459 2.985823 2.836571 4.049707 3.317424 18 H 4.769090 2.740820 2.245873 3.707823 3.442086 19 O 3.162572 4.394765 4.602103 5.448350 3.967859 20 O 3.962990 3.967971 3.977691 4.949217 4.394943 21 C 3.771416 4.844963 4.960721 5.878552 4.844968 22 H 4.828638 5.655857 5.601424 6.718908 5.655930 23 H 3.554306 5.396737 5.675944 6.355790 5.396633 11 12 13 14 15 11 H 0.000000 12 H 1.739476 0.000000 13 H 2.503429 2.588906 0.000000 14 H 4.228556 4.236034 4.958163 0.000000 15 C 2.837175 4.049809 2.957582 3.922893 0.000000 16 H 2.246285 3.708100 2.676082 4.575679 1.076198 17 C 3.344743 4.408919 3.922575 2.958005 1.339065 18 H 3.399381 4.477955 4.575610 2.676122 2.208725 19 O 3.977980 4.949025 3.196324 4.644457 1.389870 20 O 4.602967 5.448334 4.643764 3.197180 2.235314 21 C 4.961294 5.878383 4.429791 4.430695 2.209687 22 H 5.602109 6.718888 5.251487 5.252311 2.769023 23 H 5.676347 6.355394 4.753651 4.754735 3.092080 16 17 18 19 20 16 H 0.000000 17 C 2.208717 0.000000 18 H 2.778246 1.076195 0.000000 19 O 2.113545 2.235325 3.290304 0.000000 20 O 3.290292 1.389860 2.113533 2.288859 0.000000 21 C 3.192063 2.209680 3.192054 1.422212 1.422215 22 H 3.604138 2.768994 3.604109 2.072348 2.072349 23 H 4.061078 3.092082 4.061073 2.065013 2.065010 21 22 23 21 C 0.000000 22 H 1.105458 0.000000 23 H 1.092065 1.812278 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9012908 0.9616220 0.8969088 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 642.4971824308 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= -0.000236 0.000000 0.000130 Rot= 1.000000 0.000000 0.000056 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.502371191 A.U. after 11 cycles NFock= 11 Conv=0.58D-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= 1.14D-01 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.43D-07 8.95D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.88D-10 2.10D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.41D-13 4.73D-08. 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 -0.000135938 -0.000748374 -0.000124354 2 6 -0.009185915 -0.002326601 0.005515480 3 6 -0.009187672 0.002328146 0.005519781 4 6 -0.000136079 0.000746354 -0.000123867 5 1 0.000178407 -0.000013746 -0.000104527 6 1 0.000178481 0.000013520 -0.000104619 7 6 -0.001834753 -0.000093672 0.000937537 8 1 0.000368288 0.000038980 0.000231053 9 1 -0.000225961 0.000017621 -0.000572275 10 6 -0.001835945 0.000094639 0.000936038 11 1 0.000368404 -0.000039168 0.000230569 12 1 -0.000226496 -0.000017134 -0.000572705 13 1 -0.001035136 0.000234151 0.000592688 14 1 -0.001035169 -0.000233951 0.000592264 15 6 0.009113358 -0.000343990 -0.007480153 16 1 0.000189690 0.000028601 0.000067316 17 6 0.009110735 0.000343440 -0.007476265 18 1 0.000189588 -0.000028723 0.000067585 19 8 0.001911055 -0.000150701 0.000175646 20 8 0.001911439 0.000150550 0.000177842 21 6 0.001184812 -0.000000016 0.001269963 22 1 0.000110887 -0.000000022 0.000125496 23 1 0.000023920 0.000000095 0.000119507 ------------------------------------------------------------------- Cartesian Forces: Max 0.009187672 RMS 0.002805505 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 = 0.000000959 at pt 33 Maximum DWI gradient std dev = 0.005553864 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 2.12448 # 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 -0.851815 -0.726187 1.448612 2 6 0 -1.275187 -1.406737 0.364782 3 6 0 -1.274605 1.406671 0.365377 4 6 0 -0.851446 0.725507 1.448902 5 1 0 -0.343334 -1.247491 2.255526 6 1 0 -0.342602 1.246233 2.255960 7 6 0 -2.131644 -0.779684 -0.709829 8 1 0 -1.854440 -1.169489 -1.698664 9 1 0 -3.160621 -1.133646 -0.551584 10 6 0 -2.131638 0.780401 -0.709233 11 1 0 -1.854999 1.170931 -1.697935 12 1 0 -3.160520 1.134253 -0.550111 13 1 0 -1.127037 2.483752 0.306347 14 1 0 -1.128116 -2.483868 0.305374 15 6 0 0.856421 0.668703 -1.015126 16 1 0 0.376825 1.391033 -1.652365 17 6 0 0.856430 -0.668664 -1.015185 18 1 0 0.376820 -1.390956 -1.652451 19 8 0 1.775869 1.144245 -0.087634 20 8 0 1.775817 -1.144268 -0.087679 21 6 0 2.566334 -0.000034 0.209849 22 1 0 3.469064 -0.000042 -0.428304 23 1 0 2.832148 -0.000064 1.268935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347991 0.000000 3 C 2.429245 2.813408 0.000000 4 C 1.451694 2.429268 1.347988 0.000000 5 H 1.086932 2.113912 3.388879 2.191242 0.000000 6 H 2.191244 3.388882 2.113923 1.086931 2.493724 7 C 2.509919 1.510465 2.582777 2.926539 3.494314 8 H 3.332735 2.156300 3.351578 3.808435 4.233810 9 H 3.081784 2.114040 3.294098 3.576407 3.978685 10 C 2.926439 2.582748 1.510466 2.509871 4.012502 11 H 3.808699 3.351918 2.156313 3.332882 4.874807 12 H 3.575786 3.293651 2.114003 3.081387 4.634742 13 H 3.418219 3.893748 1.088745 2.114901 4.282016 14 H 2.114894 1.088747 3.893758 3.418229 2.438770 15 C 3.306628 3.279535 2.644174 2.998577 3.975975 16 H 3.950725 3.824335 2.607441 3.401386 4.769911 17 C 2.998616 2.644399 3.279371 3.306399 3.531575 18 H 3.401184 2.607413 3.824336 3.950499 3.976366 19 O 3.572574 4.002640 3.095073 3.072306 3.962552 20 O 3.072365 3.095519 4.002202 3.572065 3.161023 21 C 3.707502 4.093910 4.093387 3.707139 3.769233 22 H 4.766559 5.011556 5.011104 4.766248 4.826329 23 H 3.759138 4.434684 4.434043 3.758684 3.551496 6 7 8 9 10 6 H 0.000000 7 C 4.012595 0.000000 8 H 4.874466 1.098446 0.000000 9 H 4.635446 1.099602 1.738731 0.000000 10 C 3.494283 1.560085 2.204060 2.178814 0.000000 11 H 4.233946 2.204038 2.340420 2.886147 1.098442 12 H 3.978345 2.178818 2.886563 2.267899 1.099604 13 H 2.438807 3.562565 4.230290 4.237579 2.223068 14 H 4.281994 2.223050 2.504259 2.586224 3.562574 15 C 3.531459 3.334601 3.345884 4.427184 3.005751 16 H 3.976625 3.448594 3.396609 4.483218 2.748592 17 C 3.975537 3.005687 2.840208 4.070360 3.334957 18 H 4.769487 2.748560 2.242701 3.713705 3.449175 19 O 3.160815 4.399692 4.596512 5.456461 3.973333 20 O 3.961671 3.973443 3.971735 4.958200 4.399873 21 C 3.768509 4.850223 4.955128 5.887518 4.850230 22 H 4.825689 5.661716 5.596527 6.727033 5.661790 23 H 3.550566 5.400236 5.669066 6.364949 5.400134 11 12 13 14 15 11 H 0.000000 12 H 1.738744 0.000000 13 H 2.504112 2.586450 0.000000 14 H 4.230740 4.237136 4.967620 0.000000 15 C 2.840819 4.070478 2.995797 3.952317 0.000000 16 H 2.243113 3.713989 2.700406 4.594828 1.076032 17 C 3.346954 4.427492 3.952001 2.996208 1.337367 18 H 3.397992 4.483816 4.594762 2.700439 2.208709 19 O 3.972024 4.958016 3.221236 4.663774 1.389880 20 O 4.597379 5.456457 4.663083 3.222088 2.234348 21 C 4.955702 5.887359 4.451909 4.452810 2.207164 22 H 5.597212 6.727023 5.275707 5.276527 2.759979 23 H 5.669470 6.364564 4.771904 4.772989 3.093167 16 17 18 19 20 16 H 0.000000 17 C 2.208703 0.000000 18 H 2.781988 1.076029 0.000000 19 O 2.113436 2.234358 3.291387 0.000000 20 O 3.291378 1.389871 2.113424 2.288512 0.000000 21 C 3.193252 2.207158 3.193242 1.422218 1.422220 22 H 3.604907 2.759953 3.604878 2.071801 2.071801 23 H 4.061743 3.093169 4.061738 2.065296 2.065294 21 22 23 21 C 0.000000 22 H 1.105513 0.000000 23 H 1.091935 1.812811 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8947431 0.9558922 0.8923838 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 641.4782425079 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= -0.000250 0.000000 0.000133 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.504192292 A.U. after 11 cycles NFock= 11 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= 1.12D-01 1.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-02 3.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.33D-07 8.30D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-10 1.99D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.31D-13 4.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000192803 -0.000611499 -0.000091963 2 6 -0.008757996 -0.002028448 0.005177352 3 6 -0.008759393 0.002029732 0.005181108 4 6 -0.000192995 0.000609447 -0.000091595 5 1 0.000124649 -0.000015461 -0.000076268 6 1 0.000124693 0.000015258 -0.000076339 7 6 -0.002032705 -0.000078357 0.000980839 8 1 0.000341087 0.000043985 0.000237853 9 1 -0.000224824 0.000006776 -0.000543534 10 6 -0.002033856 0.000079461 0.000979483 11 1 0.000341163 -0.000044131 0.000237384 12 1 -0.000225331 -0.000006294 -0.000543889 13 1 -0.001056455 0.000211261 0.000597441 14 1 -0.001056467 -0.000211056 0.000597016 15 6 0.008738454 -0.000240042 -0.007009292 16 1 0.000277157 0.000019437 -0.000048381 17 6 0.008736223 0.000239390 -0.007005826 18 1 0.000277068 -0.000019561 -0.000048120 19 8 0.002104174 -0.000164513 -0.000049019 20 8 0.002104485 0.000164464 -0.000046769 21 6 0.001229368 0.000000073 0.001343756 22 1 0.000138245 -0.000000020 0.000164921 23 1 -0.000003940 0.000000100 0.000133842 ------------------------------------------------------------------- Cartesian Forces: Max 0.008759393 RMS 0.002675536 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 = 0.000000668 at pt 33 Maximum DWI gradient std dev = 0.004616115 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 2.39004 # 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 -0.852225 -0.727211 1.448478 2 6 0 -1.290459 -1.410097 0.373754 3 6 0 -1.289879 1.410032 0.374356 4 6 0 -0.851857 0.726528 1.448768 5 1 0 -0.341155 -1.247863 2.254171 6 1 0 -0.340423 1.246601 2.254604 7 6 0 -2.135369 -0.779751 -0.708034 8 1 0 -1.847427 -1.168672 -1.694161 9 1 0 -3.166233 -1.133916 -0.562564 10 6 0 -2.135365 0.780469 -0.707440 11 1 0 -1.847985 1.170112 -1.693441 12 1 0 -3.166143 1.134534 -0.561096 13 1 0 -1.149441 2.488291 0.318947 14 1 0 -1.150521 -2.488403 0.317965 15 6 0 0.871720 0.668052 -1.027213 16 1 0 0.382900 1.392389 -1.654955 17 6 0 0.871726 -0.668014 -1.027266 18 1 0 0.382893 -1.392315 -1.655036 19 8 0 1.778833 1.144052 -0.087829 20 8 0 1.778782 -1.144075 -0.087871 21 6 0 2.568557 -0.000033 0.212316 22 1 0 3.472358 -0.000042 -0.424405 23 1 0 2.831721 -0.000062 1.271945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346630 0.000000 3 C 2.431683 2.820129 0.000000 4 C 1.453738 2.431705 1.346627 0.000000 5 H 1.086928 2.112691 3.390897 2.192648 0.000000 6 H 2.192650 3.390900 2.112701 1.086928 2.494464 7 C 2.509933 1.510455 2.584874 2.927128 3.494709 8 H 3.325882 2.155173 3.352512 3.802755 4.226635 9 H 3.092625 2.114590 3.296998 3.586509 3.990995 10 C 2.927034 2.584845 1.510457 2.509888 4.013036 11 H 3.803028 3.352851 2.155187 3.326036 4.868345 12 H 3.585902 3.296555 2.114553 3.092239 4.645653 13 H 3.421057 3.901322 1.088777 2.113969 4.284538 14 H 2.113962 1.088779 3.901333 3.421066 2.437807 15 C 3.323822 3.310050 2.680941 3.017386 3.988644 16 H 3.955949 3.843139 2.629944 3.406038 4.772468 17 C 3.017419 2.681154 3.309888 3.323586 3.546143 18 H 3.405829 2.629907 3.843143 3.955717 3.978317 19 O 3.575518 4.019613 3.114700 3.075059 3.962395 20 O 3.075116 3.115142 4.019179 3.575007 3.160706 21 C 3.709263 4.111733 4.111213 3.708899 3.767317 22 H 4.768488 5.030878 5.030431 4.768177 4.824387 23 H 3.759171 4.448294 4.447653 3.758716 3.548087 6 7 8 9 10 6 H 0.000000 7 C 4.013123 0.000000 8 H 4.867992 1.098460 0.000000 9 H 4.646342 1.099670 1.738093 0.000000 10 C 3.494682 1.560220 2.203560 2.179117 0.000000 11 H 4.226778 2.203538 2.338784 2.885344 1.098457 12 H 3.990666 2.179121 2.885758 2.268450 1.099673 13 H 2.437841 3.564666 4.232395 4.238502 2.223100 14 H 4.284517 2.223082 2.505198 2.583227 3.564673 15 C 3.546030 3.352700 3.348453 4.446128 3.026128 16 H 3.978580 3.457821 3.396311 4.491311 2.759327 17 C 3.988198 3.026055 2.844152 4.091225 3.353056 18 H 4.772038 2.759291 2.241846 3.722439 3.458403 19 O 3.160498 4.405298 4.591161 5.465180 3.979580 20 O 3.961508 3.979688 3.966127 4.967757 4.405483 21 C 3.766590 4.856122 4.949877 5.896943 4.856131 22 H 4.823744 5.668773 5.592681 6.736144 5.668850 23 H 3.547152 5.403723 5.661966 6.373892 5.403622 11 12 13 14 15 11 H 0.000000 12 H 1.738106 0.000000 13 H 2.505048 2.583451 0.000000 14 H 4.232841 4.238060 4.976694 0.000000 15 C 2.844771 4.091358 3.034882 3.982734 0.000000 16 H 2.242261 3.722730 2.728618 4.615662 1.075951 17 C 3.349525 4.446445 3.982419 3.035283 1.336066 18 H 3.397694 4.491917 4.615599 2.728644 2.208671 19 O 3.966419 4.967581 3.247650 4.684070 1.389918 20 O 4.592032 5.465188 4.683383 3.248497 2.233591 21 C 4.950453 5.896795 4.475113 4.476012 2.205000 22 H 5.593367 6.736144 5.301453 5.302269 2.751916 23 H 5.662373 6.373517 4.790591 4.791677 3.094205 16 17 18 19 20 16 H 0.000000 17 C 2.208666 0.000000 18 H 2.784704 1.075948 0.000000 19 O 2.113336 2.233600 3.292103 0.000000 20 O 3.292096 1.389910 2.113323 2.288127 0.000000 21 C 3.194157 2.204994 3.194147 1.422210 1.422212 22 H 3.605256 2.751893 3.605228 2.071295 2.071296 23 H 4.062314 3.094206 4.062307 2.065564 2.065561 21 22 23 21 C 0.000000 22 H 1.105563 0.000000 23 H 1.091819 1.813290 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8884092 0.9499449 0.8877114 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 640.4351442986 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= -0.000262 0.000000 0.000139 Rot= 1.000000 0.000000 0.000076 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.505925726 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-02 3.26D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.25D-07 6.64D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.69D-10 1.85D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-13 4.41D-08. 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 -0.000270272 -0.000493334 -0.000063643 2 6 -0.008240563 -0.001720945 0.004799471 3 6 -0.008241653 0.001721996 0.004802693 4 6 -0.000270500 0.000491292 -0.000063333 5 1 0.000076831 -0.000016161 -0.000052182 6 1 0.000076846 0.000015984 -0.000052232 7 6 -0.002186120 -0.000063059 0.001009380 8 1 0.000306531 0.000047078 0.000240364 9 1 -0.000220313 -0.000002473 -0.000503534 10 6 -0.002187218 0.000064229 0.001008174 11 1 0.000306576 -0.000047179 0.000239916 12 1 -0.000220785 0.000002941 -0.000503817 13 1 -0.001048594 0.000182174 0.000587276 14 1 -0.001048589 -0.000181959 0.000586862 15 6 0.008275824 -0.000165476 -0.006479621 16 1 0.000346961 0.000012856 -0.000142819 17 6 0.008273976 0.000164701 -0.006476552 18 1 0.000346889 -0.000012962 -0.000142556 19 8 0.002271766 -0.000161104 -0.000276760 20 8 0.002271976 0.000161179 -0.000274520 21 6 0.001251056 0.000000129 0.001406247 22 1 0.000163621 -0.000000014 0.000204428 23 1 -0.000034247 0.000000106 0.000146758 ------------------------------------------------------------------- Cartesian Forces: Max 0.008275824 RMS 0.002523414 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 = 0.000000450 at pt 33 Maximum DWI gradient std dev = 0.003980399 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 2.65559 # 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 -0.852818 -0.728074 1.448403 2 6 0 -1.305630 -1.413082 0.382521 3 6 0 -1.305052 1.413019 0.383129 4 6 0 -0.852450 0.727386 1.448694 5 1 0 -0.339862 -1.248256 2.253200 6 1 0 -0.339129 1.246991 2.253631 7 6 0 -2.139573 -0.779793 -0.706082 8 1 0 -1.840806 -1.167769 -1.689376 9 1 0 -3.172056 -1.134384 -0.573241 10 6 0 -2.139571 0.780513 -0.705490 11 1 0 -1.841363 1.169208 -1.688666 12 1 0 -3.171976 1.135012 -0.571778 13 1 0 -1.172745 2.492544 0.331937 14 1 0 -1.173825 -2.492652 0.330946 15 6 0 0.887003 0.667552 -1.039029 16 1 0 0.390911 1.393344 -1.659319 17 6 0 0.887005 -0.667515 -1.039077 18 1 0 0.390903 -1.393272 -1.659394 19 8 0 1.782198 1.143860 -0.088356 20 8 0 1.782147 -1.143883 -0.088395 21 6 0 2.570938 -0.000033 0.215044 22 1 0 3.476395 -0.000043 -0.419397 23 1 0 2.830582 -0.000060 1.275439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345503 0.000000 3 C 2.433845 2.826101 0.000000 4 C 1.455460 2.433866 1.345500 0.000000 5 H 1.086928 2.111708 3.392807 2.193887 0.000000 6 H 2.193889 3.392810 2.111718 1.086927 2.495247 7 C 2.510024 1.510488 2.586742 2.927685 3.495106 8 H 3.318902 2.153915 3.353025 3.796834 4.219385 9 H 3.103385 2.115348 3.299941 3.596524 4.002881 10 C 2.927597 2.586714 1.510489 2.509983 4.013565 11 H 3.797117 3.353364 2.153929 3.319064 4.861784 12 H 3.595930 3.299503 2.115312 3.103010 4.656322 13 H 3.423628 3.908214 1.088807 2.113177 4.287019 14 H 2.113171 1.088809 3.908224 3.423637 2.437021 15 C 3.340968 3.340282 2.717234 3.036123 4.001786 16 H 3.962979 3.863080 2.654858 3.413091 4.777016 17 C 3.036150 2.717436 3.340120 3.340727 3.561116 18 H 3.412877 2.654813 3.863086 3.962742 3.982893 19 O 3.578976 4.036627 3.134622 3.078529 3.963363 20 O 3.078584 3.135059 4.036196 3.578462 3.161784 21 C 3.711242 4.129471 4.128954 3.710877 3.766284 22 H 4.770827 5.050497 5.050052 4.770515 4.823342 23 H 3.758637 4.461186 4.460546 3.758180 3.544817 6 7 8 9 10 6 H 0.000000 7 C 4.013646 0.000000 8 H 4.861420 1.098478 0.000000 9 H 4.656998 1.099728 1.737555 0.000000 10 C 3.495081 1.560306 2.202974 2.179529 0.000000 11 H 4.219534 2.202953 2.336977 2.884693 1.098475 12 H 4.002562 2.179534 2.885106 2.269397 1.099731 13 H 2.437053 3.566571 4.234372 4.239246 2.223074 14 H 4.286999 2.223058 2.506368 2.579801 3.566578 15 C 3.561006 3.371324 3.351462 4.465411 3.046992 16 H 3.983159 3.469083 3.397170 4.501523 2.772849 17 C 4.001333 3.046912 2.848526 4.112292 3.371681 18 H 4.776578 2.772809 2.243274 3.733822 3.469665 19 O 3.161577 4.411611 4.586181 5.474499 3.986621 20 O 3.962471 3.986727 3.960998 4.977880 4.411800 21 C 3.765554 4.862655 4.945089 5.906786 4.862667 22 H 4.822697 5.677086 5.590086 6.746280 5.677164 23 H 3.543877 5.407111 5.654692 6.382474 5.407014 11 12 13 14 15 11 H 0.000000 12 H 1.737567 0.000000 13 H 2.506214 2.580024 0.000000 14 H 4.234815 4.238805 4.985197 0.000000 15 C 2.849153 4.112440 3.074526 4.013818 0.000000 16 H 2.243691 3.734120 2.760138 4.637943 1.075937 17 C 3.352538 4.465737 4.013505 3.074916 1.335067 18 H 3.398555 4.502137 4.637884 2.760156 2.208611 19 O 3.961292 4.977712 3.275253 4.705115 1.389972 20 O 4.587056 5.474519 4.704431 3.276094 2.232999 21 C 4.945669 5.906647 4.499085 4.499981 2.203181 22 H 5.590773 6.746289 5.328414 5.329227 2.744918 23 H 5.655102 6.382108 4.809355 4.810442 3.095152 16 17 18 19 20 16 H 0.000000 17 C 2.208608 0.000000 18 H 2.786616 1.075934 0.000000 19 O 2.113254 2.233007 3.292553 0.000000 20 O 3.292546 1.389964 2.113242 2.287744 0.000000 21 C 3.194879 2.203175 3.194868 1.422201 1.422202 22 H 3.605432 2.744897 3.605404 2.070847 2.070848 23 H 4.062803 3.095152 4.062797 2.065817 2.065814 21 22 23 21 C 0.000000 22 H 1.105608 0.000000 23 H 1.091719 1.813710 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8823200 0.9437937 0.8828955 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 639.3723420051 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= -0.000272 0.000000 0.000149 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.507559802 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 1.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.33D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-07 7.55D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.59D-10 1.70D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-13 4.37D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -0.000363293 -0.000395114 -0.000036185 2 6 -0.007673908 -0.001425753 0.004404857 3 6 -0.007674706 0.001426588 0.004407605 4 6 -0.000363561 0.000393172 -0.000035952 5 1 0.000036666 -0.000015895 -0.000032822 6 1 0.000036657 0.000015736 -0.000032852 7 6 -0.002295730 -0.000049349 0.001025858 8 1 0.000267332 0.000048398 0.000239120 9 1 -0.000213910 -0.000009719 -0.000456318 10 6 -0.002296749 0.000050563 0.001024830 11 1 0.000267344 -0.000048468 0.000238703 12 1 -0.000214341 0.000010156 -0.000456535 13 1 -0.001015899 0.000150339 0.000564612 14 1 -0.001015877 -0.000150149 0.000564218 15 6 0.007765463 -0.000113102 -0.005932046 16 1 0.000397834 0.000008351 -0.000213475 17 6 0.007763916 0.000112285 -0.005929376 18 1 0.000397766 -0.000008470 -0.000213229 19 8 0.002411778 -0.000143175 -0.000495127 20 8 0.002411938 0.000143320 -0.000492883 21 6 0.001250956 0.000000197 0.001457278 22 1 0.000185520 -0.000000016 0.000242252 23 1 -0.000065197 0.000000104 0.000157466 ------------------------------------------------------------------- Cartesian Forces: Max 0.007765463 RMS 0.002361450 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 = 0.000000289 at pt 33 Maximum DWI gradient std dev = 0.003621798 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 2.92115 # 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 -0.853646 -0.728800 1.448391 2 6 0 -1.320668 -1.415694 0.391072 3 6 0 -1.320091 1.415633 0.391685 4 6 0 -0.853279 0.728109 1.448682 5 1 0 -0.339371 -1.248658 2.252558 6 1 0 -0.338639 1.247388 2.252989 7 6 0 -2.144252 -0.779813 -0.703968 8 1 0 -1.834694 -1.166800 -1.684333 9 1 0 -3.178086 -1.135022 -0.583481 10 6 0 -2.144251 0.780536 -0.703378 11 1 0 -1.835251 1.168238 -1.683633 12 1 0 -3.178017 1.135660 -0.582022 13 1 0 -1.196616 2.496439 0.345147 14 1 0 -1.197695 -2.496542 0.344146 15 6 0 0.902261 0.667164 -1.050565 16 1 0 0.400637 1.393995 -1.665231 17 6 0 0.902260 -0.667129 -1.050608 18 1 0 0.400627 -1.393927 -1.665300 19 8 0 1.785984 1.143689 -0.089241 20 8 0 1.785934 -1.143711 -0.089276 21 6 0 2.573463 -0.000033 0.218054 22 1 0 3.481206 -0.000043 -0.413183 23 1 0 2.828639 -0.000057 1.279447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344565 0.000000 3 C 2.435731 2.831327 0.000000 4 C 1.456908 2.435751 1.344562 0.000000 5 H 1.086930 2.110918 3.394570 2.194977 0.000000 6 H 2.194979 3.394573 2.110926 1.086929 2.496046 7 C 2.510162 1.510546 2.588373 2.928198 3.495491 8 H 3.311836 2.152551 3.353152 3.790731 4.212102 9 H 3.113927 2.116254 3.302867 3.606338 4.014266 10 C 2.928116 2.588346 1.510547 2.510124 4.014072 11 H 3.791025 3.353491 2.152566 3.312006 4.855167 12 H 3.605757 3.302433 2.116218 3.113561 4.666660 13 H 3.425922 3.914369 1.088832 2.112502 4.289386 14 H 2.112496 1.088833 3.914378 3.425930 2.436385 15 C 3.358081 3.370167 2.753023 3.054811 4.015302 16 H 3.971665 3.884022 2.681841 3.422304 4.783335 17 C 3.054833 2.753216 3.370007 3.357835 3.576413 18 H 3.422085 2.681789 3.884029 3.971423 3.989776 19 O 3.583039 4.053693 3.154829 3.082795 3.965410 20 O 3.082848 3.155262 4.053264 3.582522 3.164194 21 C 3.713476 4.147081 4.146567 3.713111 3.766016 22 H 4.773624 5.070393 5.069951 4.773312 4.823073 23 H 3.757503 4.473252 4.472612 3.757044 3.541502 6 7 8 9 10 6 H 0.000000 7 C 4.014147 0.000000 8 H 4.854791 1.098500 0.000000 9 H 4.667323 1.099774 1.737120 0.000000 10 C 3.495468 1.560348 2.202321 2.180034 0.000000 11 H 4.212257 2.202300 2.335039 2.884189 1.098496 12 H 4.013956 2.180040 2.884602 2.270682 1.099778 13 H 2.436414 3.568260 4.236184 4.239821 2.223003 14 H 4.289368 2.222988 2.507730 2.576078 3.568265 15 C 3.576306 3.390444 3.354998 4.485005 3.068327 16 H 3.990047 3.482230 3.399227 4.513687 2.788898 17 C 4.014842 3.068239 2.853453 4.133564 3.390801 18 H 4.782892 2.788854 2.246911 3.747606 3.482813 19 O 3.163988 4.418654 4.581701 5.484413 3.994470 20 O 3.964514 3.994574 3.956473 4.988567 4.418846 21 C 3.765283 4.869806 4.940877 5.917007 4.869820 22 H 4.822425 5.686684 5.588912 6.757466 5.686764 23 H 3.540558 5.410323 5.647296 6.390570 5.410227 11 12 13 14 15 11 H 0.000000 12 H 1.737132 0.000000 13 H 2.507573 2.576298 0.000000 14 H 4.236624 4.239381 4.992982 0.000000 15 C 2.854089 4.133726 3.114409 4.045253 0.000000 16 H 2.247332 3.747912 2.794319 4.661389 1.075976 17 C 3.356078 4.485340 4.044944 3.114788 1.334293 18 H 3.400614 4.514310 4.661333 2.794328 2.208536 19 O 3.956771 4.988407 3.303714 4.726674 1.390031 20 O 4.582582 5.484444 4.725994 3.304549 2.232537 21 C 4.941460 5.916877 4.523496 4.524388 2.201695 22 H 5.589602 6.757483 5.356259 5.357068 2.739047 23 H 5.647710 6.390214 4.827845 4.828932 3.095977 16 17 18 19 20 16 H 0.000000 17 C 2.208533 0.000000 18 H 2.787922 1.075973 0.000000 19 O 2.113193 2.232544 3.292821 0.000000 20 O 3.292815 1.390024 2.113181 2.287399 0.000000 21 C 3.195504 2.201690 3.195493 1.422199 1.422200 22 H 3.605672 2.739028 3.605645 2.070468 2.070469 23 H 4.063213 3.095977 4.063207 2.066057 2.066054 21 22 23 21 C 0.000000 22 H 1.105649 0.000000 23 H 1.091636 1.814068 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8764909 0.9374534 0.8779400 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 638.2933219499 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= -0.000281 0.000000 0.000162 Rot= 1.000000 0.000000 0.000090 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.509089067 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.38D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-07 7.56D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.50D-10 1.65D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-13 4.32D-08. 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 -0.000466354 -0.000315422 -0.000007053 2 6 -0.007087335 -0.001156792 0.004009253 3 6 -0.007087841 0.001157445 0.004011553 4 6 -0.000466634 0.000313608 -0.000006864 5 1 0.000004358 -0.000014841 -0.000017992 6 1 0.000004331 0.000014698 -0.000018005 7 6 -0.002364771 -0.000037881 0.001032719 8 1 0.000225867 0.000048166 0.000234498 9 1 -0.000206518 -0.000014847 -0.000405279 10 6 -0.002365720 0.000039096 0.001031873 11 1 0.000225849 -0.000048209 0.000234114 12 1 -0.000206909 0.000015248 -0.000405433 13 1 -0.000963606 0.000118795 0.000532145 14 1 -0.000963576 -0.000118632 0.000531780 15 6 0.007237004 -0.000076657 -0.005394378 16 1 0.000430644 0.000005286 -0.000261229 17 6 0.007235731 0.000075808 -0.005392070 18 1 0.000430580 -0.000005410 -0.000260998 19 8 0.002522666 -0.000114771 -0.000694469 20 8 0.002522780 0.000114977 -0.000692251 21 6 0.001231792 0.000000246 0.001495848 22 1 0.000202858 -0.000000015 0.000276878 23 1 -0.000095196 0.000000103 0.000165361 ------------------------------------------------------------------- Cartesian Forces: Max 0.007237004 RMS 0.002198154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000169 at pt 33 Maximum DWI gradient std dev = 0.003468316 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.18671 # 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 -0.854764 -0.729411 1.448452 2 6 0 -1.335541 -1.417945 0.399395 3 6 0 -1.334965 1.417885 0.400013 4 6 0 -0.854397 0.728716 1.448744 5 1 0 -0.339598 -1.249055 2.252194 6 1 0 -0.338866 1.247782 2.252625 7 6 0 -2.149394 -0.779813 -0.701687 8 1 0 -1.829198 -1.165787 -1.679059 9 1 0 -3.184323 -1.135796 -0.593164 10 6 0 -2.149396 0.780539 -0.701098 11 1 0 -1.829757 1.167224 -1.678368 12 1 0 -3.184264 1.136444 -0.591707 13 1 0 -1.220719 2.499926 0.358402 14 1 0 -1.221798 -2.500025 0.357392 15 6 0 0.917490 0.666861 -1.061822 16 1 0 0.411839 1.394425 -1.672443 17 6 0 0.917486 -0.666828 -1.061860 18 1 0 0.411827 -1.394361 -1.672507 19 8 0 1.790208 1.143553 -0.090500 20 8 0 1.790158 -1.143575 -0.090532 21 6 0 2.576116 -0.000032 0.221358 22 1 0 3.486799 -0.000044 -0.405692 23 1 0 2.825818 -0.000055 1.283984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343780 0.000000 3 C 2.437355 2.835830 0.000000 4 C 1.458128 2.437373 1.343777 0.000000 5 H 1.086934 2.110282 3.396159 2.195934 0.000000 6 H 2.195936 3.396163 2.110289 1.086934 2.496836 7 C 2.510319 1.510612 2.589771 2.928657 3.495849 8 H 3.304734 2.151105 3.352934 3.784512 4.204830 9 H 3.124130 2.117257 3.305724 3.615847 4.025090 10 C 2.928581 2.589745 1.510613 2.510285 4.014543 11 H 3.784817 3.353275 2.151120 3.304913 4.848536 12 H 3.615278 3.305293 2.117221 3.123774 4.676590 13 H 3.427937 3.919767 1.088851 2.111923 4.291582 14 H 2.111918 1.088852 3.919776 3.427945 2.435873 15 C 3.375194 3.399665 2.788288 3.073491 4.029108 16 H 3.981827 3.905800 2.710525 3.433413 4.791181 17 C 3.073508 2.788472 3.399505 3.374944 3.591964 18 H 3.433189 2.710466 3.905809 3.981580 3.998628 19 O 3.587791 4.070821 3.175306 3.087928 3.968484 20 O 3.087979 3.175737 4.070394 3.587271 3.167862 21 C 3.716004 4.164521 4.164008 3.715638 3.766396 22 H 4.776923 5.090538 5.090098 4.776610 4.823454 23 H 3.755755 4.484398 4.483757 3.755294 3.537978 6 7 8 9 10 6 H 0.000000 7 C 4.014612 0.000000 8 H 4.848148 1.098525 0.000000 9 H 4.677241 1.099809 1.736788 0.000000 10 C 3.495828 1.560353 2.201617 2.180611 0.000000 11 H 4.204992 2.201597 2.333011 2.883820 1.098522 12 H 4.024787 2.180618 2.884233 2.272240 1.099813 13 H 2.435901 3.569722 4.237799 4.240247 2.222897 14 H 4.291565 2.222883 2.509235 2.572194 3.569726 15 C 3.591861 3.410036 3.359148 4.504896 3.090118 16 H 3.998903 3.497084 3.402495 4.527609 2.807185 17 C 4.028643 3.090024 2.859051 4.155051 3.410394 18 H 4.790732 2.807136 2.252661 3.763526 3.497668 19 O 3.167658 4.426438 4.577846 5.494913 4.003135 20 O 3.967583 4.003237 3.952677 4.999816 4.426634 21 C 3.765662 4.877552 4.937344 5.927568 4.877569 22 H 4.822804 5.697573 5.589298 6.769709 5.697655 23 H 3.537031 5.413285 5.639835 6.398077 5.413191 11 12 13 14 15 11 H 0.000000 12 H 1.736799 0.000000 13 H 2.509074 2.572411 0.000000 14 H 4.238237 4.239808 4.999951 0.000000 15 C 2.859695 4.155226 3.154219 4.076750 0.000000 16 H 2.253088 3.763841 2.830496 4.685695 1.076053 17 C 3.360235 4.505240 4.076444 3.154588 1.333689 18 H 3.403887 4.528241 4.685644 2.830497 2.208453 19 O 3.952978 4.999664 3.332708 4.748521 1.390086 20 O 4.578734 5.494956 4.747844 3.333537 2.232182 21 C 4.937931 5.927447 4.548025 4.548914 2.200532 22 H 5.589991 6.769734 5.384646 5.385452 2.734341 23 H 5.640253 6.397729 4.845727 4.846816 3.096660 16 17 18 19 20 16 H 0.000000 17 C 2.208451 0.000000 18 H 2.788786 1.076050 0.000000 19 O 2.113145 2.232188 3.292975 0.000000 20 O 3.292970 1.390080 2.113134 2.287128 0.000000 21 C 3.196105 2.200527 3.196095 1.422214 1.422215 22 H 3.606187 2.734324 3.606161 2.070164 2.070165 23 H 4.063537 3.096660 4.063531 2.066285 2.066283 21 22 23 21 C 0.000000 22 H 1.105684 0.000000 23 H 1.091571 1.814360 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8709237 0.9309392 0.8728491 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 637.2007424005 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= -0.000289 0.000000 0.000179 Rot= 1.000000 0.000000 0.000096 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.510512567 A.U. after 10 cycles NFock= 10 Conv=0.44D-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= 1.08D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.43D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-07 7.18D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.42D-10 1.53D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-13 4.27D-08. 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 -0.000574250 -0.000252013 0.000024879 2 6 -0.006501659 -0.000921781 0.003624134 3 6 -0.006501882 0.000922281 0.003626024 4 6 -0.000574508 0.000250347 0.000025030 5 1 -0.000020812 -0.000013247 -0.000007033 6 1 -0.000020850 0.000013116 -0.000007033 7 6 -0.002397708 -0.000028812 0.001031609 8 1 0.000184087 0.000046698 0.000226958 9 1 -0.000198848 -0.000018031 -0.000353156 10 6 -0.002398597 0.000030000 0.001030949 11 1 0.000184038 -0.000046719 0.000226610 12 1 -0.000199201 0.000018392 -0.000353247 13 1 -0.000897324 0.000089861 0.000492715 14 1 -0.000897298 -0.000089726 0.000492386 15 6 0.006712142 -0.000051567 -0.004884572 16 1 0.000447586 0.000003088 -0.000289113 17 6 0.006711107 0.000050708 -0.004882589 18 1 0.000447524 -0.000003219 -0.000288899 19 8 0.002603665 -0.000080561 -0.000867731 20 8 0.002603749 0.000080812 -0.000865555 21 6 0.001196902 0.000000286 0.001520610 22 1 0.000214999 -0.000000015 0.000307116 23 1 -0.000122861 0.000000101 0.000169908 ------------------------------------------------------------------- Cartesian Forces: Max 0.006712142 RMS 0.002039220 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 = 0.000000081 at pt 33 Maximum DWI gradient std dev = 0.003428671 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.45227 # 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 -0.856221 -0.729928 1.448600 2 6 0 -1.350217 -1.419860 0.407478 3 6 0 -1.349641 1.419801 0.408099 4 6 0 -0.855855 0.729229 1.448893 5 1 0 -0.340467 -1.249434 2.252063 6 1 0 -0.339737 1.248158 2.252495 7 6 0 -2.154987 -0.779799 -0.699234 8 1 0 -1.824420 -1.164746 -1.673587 9 1 0 -3.190773 -1.136673 -0.602183 10 6 0 -2.154991 0.780528 -0.698647 11 1 0 -1.824981 1.166184 -1.672905 12 1 0 -3.190723 1.137330 -0.600726 13 1 0 -1.244740 2.502982 0.371533 14 1 0 -1.245819 -2.503078 0.370514 15 6 0 0.932689 0.666623 -1.072811 16 1 0 0.424279 1.394697 -1.680708 17 6 0 0.932684 -0.666591 -1.072844 18 1 0 0.424265 -1.394636 -1.680766 19 8 0 1.794879 1.143467 -0.092140 20 8 0 1.794829 -1.143489 -0.092168 21 6 0 2.578879 -0.000031 0.224962 22 1 0 3.493159 -0.000044 -0.396884 23 1 0 2.822071 -0.000052 1.289048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343121 0.000000 3 C 2.438738 2.839661 0.000000 4 C 1.459158 2.438755 1.343118 0.000000 5 H 1.086941 2.109771 3.397566 2.196774 0.000000 6 H 2.196777 3.397569 2.109778 1.086941 2.497593 7 C 2.510473 1.510677 2.590948 2.929055 3.496168 8 H 3.297655 2.149601 3.352419 3.778246 4.197620 9 H 3.133893 2.118314 3.308473 3.624961 4.035304 10 C 2.928985 2.590922 1.510677 2.510441 4.014964 11 H 3.778563 3.352763 2.149616 3.297842 4.841939 12 H 3.624402 3.308045 2.118278 3.133544 4.686044 13 H 3.429684 3.924425 1.088863 2.111429 4.293569 14 H 2.111425 1.088865 3.924432 3.429691 2.435469 15 C 3.392355 3.428750 2.823014 3.092216 4.043141 16 H 3.993279 3.928242 2.740536 3.446155 4.800308 17 C 3.092228 2.823190 3.428591 3.392100 3.607718 18 H 3.445927 2.740472 3.928251 3.993028 4.009120 19 O 3.593303 4.088019 3.196030 3.093989 3.972527 20 O 3.094037 3.196458 4.087593 3.592780 3.172717 21 C 3.718864 4.181748 4.181236 3.718497 3.767323 22 H 4.780758 5.110887 5.110447 4.780445 4.824374 23 H 3.753400 4.494553 4.493911 3.752937 3.534120 6 7 8 9 10 6 H 0.000000 7 C 4.015028 0.000000 8 H 4.841540 1.098555 0.000000 9 H 4.686684 1.099831 1.736553 0.000000 10 C 3.496150 1.560327 2.200880 2.181240 0.000000 11 H 4.197789 2.200861 2.330930 2.883571 1.098552 12 H 4.035006 2.181247 2.883985 2.274003 1.099836 13 H 2.435494 3.570959 4.239195 4.240549 2.222767 14 H 4.293554 2.222754 2.510829 2.568277 3.570961 15 C 3.607618 3.430079 3.364000 4.525075 3.112353 16 H 4.009398 3.513451 3.406970 4.543088 2.827415 17 C 4.042672 3.112252 2.865427 4.176768 3.430439 18 H 4.799853 2.827361 2.260417 3.781320 3.514037 19 O 3.172516 4.434970 4.574729 5.505988 4.012611 20 O 3.971623 4.012710 3.949721 5.011625 4.435170 21 C 3.766587 4.885863 4.934581 5.938434 4.885882 22 H 4.823723 5.709728 5.591346 6.782995 5.709811 23 H 3.533169 5.415937 5.632370 6.404916 5.415845 11 12 13 14 15 11 H 0.000000 12 H 1.736563 0.000000 13 H 2.510665 2.568491 0.000000 14 H 4.239631 4.240110 5.006060 0.000000 15 C 2.866081 4.176956 3.193672 4.108051 0.000000 16 H 2.260852 3.781645 2.868033 4.710561 1.076156 17 C 3.365093 4.525429 4.107748 3.194032 1.333214 18 H 3.408367 4.543729 4.710513 2.868026 2.208368 19 O 3.950028 5.011479 3.361927 4.770449 1.390132 20 O 4.575625 5.506042 4.769774 3.362751 2.231916 21 C 4.935174 5.938321 4.572375 4.573263 2.199678 22 H 5.592042 6.783027 5.413251 5.414054 2.730811 23 H 5.632794 6.404575 4.862711 4.863802 3.097191 16 17 18 19 20 16 H 0.000000 17 C 2.208366 0.000000 18 H 2.789332 1.076154 0.000000 19 O 2.113104 2.231921 3.293065 0.000000 20 O 3.293061 1.390126 2.113093 2.286956 0.000000 21 C 3.196740 2.199673 3.196729 1.422251 1.422252 22 H 3.607150 2.730795 3.607125 2.069938 2.069938 23 H 4.063764 3.097191 4.063758 2.066505 2.066502 21 22 23 21 C 0.000000 22 H 1.105713 0.000000 23 H 1.091522 1.814587 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8656093 0.9242672 0.8676279 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 636.0966193938 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= -0.000297 0.000000 0.000199 Rot= 1.000000 0.000000 0.000099 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.511832504 A.U. after 10 cycles NFock= 10 Conv=0.40D-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= 1.08D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 3.47D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-07 6.75D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.34D-10 1.57D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-13 4.22D-08. 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 -0.000682008 -0.000202135 0.000059614 2 6 -0.005930492 -0.000723592 0.003257108 3 6 -0.005930466 0.000723969 0.003258634 4 6 -0.000682205 0.000200615 0.000059731 5 1 -0.000039980 -0.000011383 0.000000933 6 1 -0.000040018 0.000011264 0.000000941 7 6 -0.002399522 -0.000022119 0.001023647 8 1 0.000143524 0.000044317 0.000217003 9 1 -0.000191353 -0.000019621 -0.000302060 10 6 -0.002400369 0.000023255 0.001023173 11 1 0.000143444 -0.000044314 0.000216688 12 1 -0.000191674 0.000019941 -0.000302089 13 1 -0.000822486 0.000065066 0.000449146 14 1 -0.000822475 -0.000064957 0.000448860 15 6 0.006204770 -0.000034739 -0.004412580 16 1 0.000451684 0.000001343 -0.000301180 17 6 0.006203936 0.000033877 -0.004410869 18 1 0.000451626 -0.000001474 -0.000300980 19 8 0.002654760 -0.000045049 -0.001010511 20 8 0.002654820 0.000045341 -0.001008401 21 6 0.001149983 0.000000312 0.001530295 22 1 0.000221647 -0.000000013 0.000332118 23 1 -0.000147146 0.000000099 0.000170780 ------------------------------------------------------------------- Cartesian Forces: Max 0.006204770 RMS 0.001887921 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 = 0.000000027 at pt 24 Maximum DWI gradient std dev = 0.003433421 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.71783 # 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 -0.858065 -0.730368 1.448854 2 6 0 -1.364661 -1.421471 0.415307 3 6 0 -1.364084 1.421413 0.415932 4 6 0 -0.857699 0.729665 1.449147 5 1 0 -0.341917 -1.249787 2.252132 6 1 0 -0.341188 1.248508 2.252564 7 6 0 -2.161014 -0.779775 -0.696608 8 1 0 -1.820445 -1.163695 -1.667955 9 1 0 -3.197440 -1.137619 -0.610450 10 6 0 -2.161019 0.780506 -0.696023 11 1 0 -1.821010 1.165133 -1.667282 12 1 0 -3.197400 1.138285 -0.608992 13 1 0 -1.268398 2.505611 0.384390 14 1 0 -1.269477 -2.505703 0.383363 15 6 0 0.947862 0.666431 -1.083545 16 1 0 0.437742 1.394855 -1.689801 17 6 0 0.947855 -0.666402 -1.083574 18 1 0 0.437727 -1.394798 -1.689853 19 8 0 1.799996 1.143439 -0.094159 20 8 0 1.799946 -1.143460 -0.094183 21 6 0 2.581731 -0.000031 0.228865 22 1 0 3.500247 -0.000044 -0.386749 23 1 0 2.817373 -0.000049 1.294616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342566 0.000000 3 C 2.439907 2.842885 0.000000 4 C 1.460033 2.439923 1.342563 0.000000 5 H 1.086950 2.109361 3.398789 2.197509 0.000000 6 H 2.197512 3.398793 2.109367 1.086950 2.498295 7 C 2.510603 1.510731 2.591924 2.929386 3.496440 8 H 3.290660 2.148062 3.351661 3.772004 4.190529 9 H 3.143129 2.119393 3.311087 3.633603 4.044869 10 C 2.929322 2.591900 1.510731 2.510574 4.015325 11 H 3.772332 3.352008 2.148078 3.290855 4.835428 12 H 3.633054 3.310661 2.119358 3.142786 4.694966 13 H 3.431183 3.928384 1.088869 2.111011 4.295328 14 H 2.111006 1.088871 3.928391 3.431190 2.435157 15 C 3.409614 3.457406 2.857189 3.111042 4.057360 16 H 4.005851 3.951181 2.771533 3.460295 4.810492 17 C 3.111050 2.857359 3.457247 3.409356 3.623643 18 H 3.460062 2.771464 3.951190 4.005595 4.020960 19 O 3.599630 4.105286 3.216966 3.101024 3.977488 20 O 3.101070 3.217391 4.104861 3.599103 3.178691 21 C 3.722092 4.198722 4.198209 3.721724 3.768716 22 H 4.785154 5.131382 5.130942 4.784840 4.825742 23 H 3.750467 4.503668 4.503024 3.750002 3.529844 6 7 8 9 10 6 H 0.000000 7 C 4.015384 0.000000 8 H 4.835017 1.098588 0.000000 9 H 4.695596 1.099843 1.736408 0.000000 10 C 3.496423 1.560281 2.200127 2.181902 0.000000 11 H 4.190706 2.200109 2.328828 2.883422 1.098585 12 H 4.044576 2.181909 2.883837 2.275905 1.099848 13 H 2.435180 3.571986 4.240364 4.240759 2.222623 14 H 4.295315 2.222612 2.512461 2.564441 3.571987 15 C 3.623546 3.450557 3.369632 4.545541 3.135017 16 H 4.021242 3.531144 3.412633 4.559932 2.849312 17 C 4.056886 3.134910 2.872679 4.198733 3.450918 18 H 4.810033 2.849253 2.270073 3.800749 3.531732 19 O 3.178493 4.444243 4.572449 5.517622 4.022885 20 O 3.976579 4.022982 3.947708 5.023986 4.444446 21 C 3.767978 4.894704 4.932666 5.949569 4.894725 22 H 4.825088 5.723100 5.595117 6.797289 5.723185 23 H 3.528890 5.418236 5.624967 6.411030 5.418145 11 12 13 14 15 11 H 0.000000 12 H 1.736418 0.000000 13 H 2.512294 2.564652 0.000000 14 H 4.240799 4.240319 5.011315 0.000000 15 C 2.873344 4.198933 3.232526 4.138943 0.000000 16 H 2.270515 3.801083 2.906366 4.735712 1.076276 17 C 3.370734 4.545906 4.138643 3.232877 1.332833 18 H 3.414037 4.560583 4.735667 2.906352 2.208283 19 O 3.948021 5.023848 3.391101 4.792279 1.390163 20 O 4.573354 5.517686 4.791606 3.391919 2.231724 21 C 4.933265 5.949464 4.596294 4.597181 2.199118 22 H 5.595818 6.797328 5.441777 5.442579 2.728440 23 H 5.625396 6.410695 4.878562 4.879654 3.097566 16 17 18 19 20 16 H 0.000000 17 C 2.208281 0.000000 18 H 2.789653 1.076273 0.000000 19 O 2.113059 2.231729 3.293124 0.000000 20 O 3.293120 1.390158 2.113048 2.286899 0.000000 21 C 3.197448 2.199113 3.197438 1.422314 1.422315 22 H 3.608687 2.728426 3.608663 2.069787 2.069787 23 H 4.063882 3.097566 4.063876 2.066716 2.066714 21 22 23 21 C 0.000000 22 H 1.105736 0.000000 23 H 1.091491 1.814747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8605298 0.9174547 0.8622834 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 634.9824815506 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= -0.000304 0.000000 0.000221 Rot= 1.000000 0.000000 0.000102 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.513053020 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 1.65D-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= 1.45D-02 3.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-07 6.33D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-10 1.70D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-13 4.16D-08. 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 -0.000784726 -0.000163028 0.000096598 2 6 -0.005381629 -0.000561423 0.002912148 3 6 -0.005381405 0.000561701 0.002913365 4 6 -0.000784832 0.000161646 0.000096677 5 1 -0.000054403 -0.000009447 0.000006765 6 1 -0.000054433 0.000009336 0.000006774 7 6 -0.002375034 -0.000017612 0.001009541 8 1 0.000105286 0.000041288 0.000205073 9 1 -0.000184191 -0.000020017 -0.000253441 10 6 -0.002375859 0.000018677 0.001009253 11 1 0.000105171 -0.000041263 0.000204791 12 1 -0.000184487 0.000020293 -0.000253411 13 1 -0.000743826 0.000045075 0.000403951 14 1 -0.000743837 -0.000044987 0.000403709 15 6 0.005721901 -0.000023781 -0.003981580 16 1 0.000446102 -0.000000060 -0.000301726 17 6 0.005721220 0.000022930 -0.003980085 18 1 0.000446047 -0.000000070 -0.000301538 19 8 0.002676440 -0.000011752 -0.001121026 20 8 0.002676485 0.000012078 -0.001118999 21 6 0.001094442 0.000000330 0.001523898 22 1 0.000222898 -0.000000010 0.000351353 23 1 -0.000167328 0.000000097 0.000167909 ------------------------------------------------------------------- Cartesian Forces: Max 0.005721901 RMS 0.001745513 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 = 0.000000014 at pt 73 Maximum DWI gradient std dev = 0.003446448 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.98340 # 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 -0.860335 -0.730744 1.449232 2 6 0 -1.378833 -1.422817 0.422869 3 6 0 -1.378256 1.422759 0.423497 4 6 0 -0.859969 0.730038 1.449525 5 1 0 -0.343903 -1.250105 2.252380 6 1 0 -0.343174 1.248822 2.252812 7 6 0 -2.167454 -0.779745 -0.693810 8 1 0 -1.817347 -1.162647 -1.662205 9 1 0 -3.204331 -1.138607 -0.617891 10 6 0 -2.167461 0.780479 -0.693225 11 1 0 -1.817917 1.164087 -1.661540 12 1 0 -3.204300 1.139281 -0.616431 13 1 0 -1.291461 2.507838 0.396849 14 1 0 -1.292541 -2.507926 0.395814 15 6 0 0.963010 0.666275 -1.094043 16 1 0 0.452049 1.394934 -1.699535 17 6 0 0.963000 -0.666248 -1.094069 18 1 0 0.452031 -1.394881 -1.699581 19 8 0 1.805553 1.143472 -0.096546 20 8 0 1.805503 -1.143492 -0.096566 21 6 0 2.584656 -0.000030 0.233052 22 1 0 3.508009 -0.000045 -0.375313 23 1 0 2.811726 -0.000046 1.300647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342098 0.000000 3 C 2.440892 2.845576 0.000000 4 C 1.460782 2.440906 1.342095 0.000000 5 H 1.086961 2.109033 3.399839 2.198151 0.000000 6 H 2.198153 3.399843 2.109038 1.086961 2.498928 7 C 2.510695 1.510773 2.592727 2.929649 3.496657 8 H 3.283817 2.146512 3.350713 3.765858 4.183618 9 H 3.151772 2.120471 3.313553 3.641713 4.053755 10 C 2.929590 2.592704 1.510773 2.510669 4.015623 11 H 3.766199 3.351064 2.146530 3.284020 4.829059 12 H 3.641171 3.313128 2.120435 3.151435 4.703309 13 H 3.432461 3.931712 1.088870 2.110660 4.296859 14 H 2.110656 1.088872 3.931718 3.432468 2.434926 15 C 3.427025 3.485621 2.890800 3.130025 4.071742 16 H 4.019402 3.974475 2.803222 3.475638 4.821557 17 C 3.130031 2.890966 3.485461 3.426763 3.639726 18 H 3.475401 2.803148 3.974483 4.019141 4.033915 19 O 3.606810 4.122614 3.238068 3.109063 3.983319 20 O 3.109107 3.238492 4.122188 3.606280 3.185728 21 C 3.725721 4.215400 4.214886 3.725352 3.770521 22 H 4.790127 5.151951 5.151510 4.789811 4.827489 23 H 3.747003 4.511713 4.511066 3.746536 3.525116 6 7 8 9 10 6 H 0.000000 7 C 4.015677 0.000000 8 H 4.828635 1.098625 0.000000 9 H 4.703931 1.099846 1.736345 0.000000 10 C 3.496641 1.560225 2.199373 2.182583 0.000000 11 H 4.183802 2.199355 2.326734 2.883357 1.098622 12 H 4.053467 2.182591 2.883774 2.277889 1.099850 13 H 2.434947 3.572828 4.241310 4.240911 2.222477 14 H 4.296847 2.222468 2.514089 2.560776 3.572829 15 C 3.639632 3.471449 3.376114 4.566295 3.158092 16 H 4.034201 3.550001 3.419469 4.577980 2.872638 17 C 4.071265 3.157979 2.880889 4.220962 3.471813 18 H 4.821092 2.872572 2.281536 3.821612 3.550590 19 O 3.185532 4.454242 4.571091 5.529794 4.033935 20 O 3.982406 4.034030 3.946724 5.036888 4.454449 21 C 3.769781 4.904036 4.931663 5.960942 4.904059 22 H 4.826833 5.737617 5.600638 6.812538 5.737704 23 H 3.524158 5.420150 5.617691 6.416389 5.420060 11 12 13 14 15 11 H 0.000000 12 H 1.736355 0.000000 13 H 2.513919 2.560984 0.000000 14 H 4.241746 4.240470 5.015764 0.000000 15 C 2.881566 4.221175 3.270589 4.169261 0.000000 16 H 2.281989 3.821957 2.945030 4.760925 1.076404 17 C 3.377225 4.566669 4.168963 3.270933 1.332523 18 H 3.420881 4.578641 4.760882 2.945010 2.208198 19 O 3.947045 5.036757 3.420004 4.813867 1.390179 20 O 4.572006 5.529868 4.813196 3.420818 2.231595 21 C 4.932270 5.960844 4.619578 4.620464 2.198836 22 H 5.601345 6.812583 5.469974 5.470776 2.727192 23 H 5.618127 6.416060 4.893105 4.894200 3.097786 16 17 18 19 20 16 H 0.000000 17 C 2.208197 0.000000 18 H 2.789816 1.076402 0.000000 19 O 2.113003 2.231599 3.293172 0.000000 20 O 3.293169 1.390175 2.112993 2.286965 0.000000 21 C 3.198255 2.198832 3.198245 1.422404 1.422404 22 H 3.610876 2.727179 3.610852 2.069709 2.069710 23 H 4.063883 3.097786 4.063877 2.066922 2.066920 21 22 23 21 C 0.000000 22 H 1.105753 0.000000 23 H 1.091476 1.814842 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8556618 0.9105194 0.8568243 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 633.8595068402 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 0.000243 Rot= 1.000000 0.000000 0.000104 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.514179185 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-01 1.66D-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= 1.45D-02 3.60D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-07 5.94D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-10 1.81D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-13 4.11D-08. 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 -0.000877910 -0.000132190 0.000134856 2 6 -0.004859383 -0.000431836 0.002590783 3 6 -0.004859006 0.000432036 0.002591745 4 6 -0.000877905 0.000130935 0.000134888 5 1 -0.000065215 -0.000007584 0.000011205 6 1 -0.000065230 0.000007480 0.000011210 7 6 -0.002328285 -0.000014865 0.000989615 8 1 0.000070050 0.000037823 0.000191605 9 1 -0.000177346 -0.000019587 -0.000208160 10 6 -0.002329120 0.000015845 0.000989513 11 1 0.000069899 -0.000037773 0.000191354 12 1 -0.000177623 0.000019818 -0.000208074 13 1 -0.000665009 0.000029794 0.000359074 14 1 -0.000665042 -0.000029723 0.000358874 15 6 0.005265908 -0.000016733 -0.003590415 16 1 0.000433635 -0.000001132 -0.000294414 17 6 0.005265338 0.000015902 -0.003589087 18 1 0.000433582 0.000001006 -0.000294237 19 8 0.002669726 0.000017030 -0.001199603 20 8 0.002669754 -0.000016675 -0.001197669 21 6 0.001033100 0.000000342 0.001500921 22 1 0.000219113 -0.000000007 0.000364595 23 1 -0.000183033 0.000000095 0.000161422 ------------------------------------------------------------------- Cartesian Forces: Max 0.005265908 RMS 0.001611993 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 = 0.000000031 at pt 70 Maximum DWI gradient std dev = 0.003463298 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 4.24896 # 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 -0.863061 -0.731069 1.449754 2 6 0 -1.392697 -1.423935 0.430152 3 6 0 -1.392119 1.423878 0.430782 4 6 0 -0.862695 0.730359 1.450047 5 1 0 -0.346396 -1.250384 2.252800 6 1 0 -0.345667 1.249097 2.253232 7 6 0 -2.174285 -0.779715 -0.690841 8 1 0 -1.815187 -1.161615 -1.656381 9 1 0 -3.211451 -1.139612 -0.624446 10 6 0 -2.174296 0.780452 -0.690256 11 1 0 -1.815764 1.163058 -1.655724 12 1 0 -3.211429 1.140293 -0.622981 13 1 0 -1.313747 2.509698 0.408812 14 1 0 -1.314829 -2.509784 0.407770 15 6 0 0.978131 0.666145 -1.104323 16 1 0 0.467051 1.394959 -1.709762 17 6 0 0.978121 -0.666120 -1.104344 18 1 0 0.467032 -1.394910 -1.709802 19 8 0 1.811536 1.143566 -0.099283 20 8 0 1.811486 -1.143585 -0.099298 21 6 0 2.587634 -0.000029 0.237504 22 1 0 3.516372 -0.000045 -0.362626 23 1 0 2.805155 -0.000042 1.307087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341703 0.000000 3 C 2.441721 2.847812 0.000000 4 C 1.461428 2.441735 1.341700 0.000000 5 H 1.086974 2.108770 3.400730 2.198708 0.000000 6 H 2.198711 3.400734 2.108775 1.086974 2.499482 7 C 2.510742 1.510802 2.593385 2.929846 3.496817 8 H 3.277192 2.144977 3.349628 3.759880 4.176951 9 H 3.159771 2.121528 3.315864 3.649242 4.061940 10 C 2.929791 2.593363 1.510803 2.510718 4.015855 11 H 3.760233 3.349983 2.144996 3.277405 4.822893 12 H 3.648707 3.315440 2.121492 3.159438 4.711037 13 H 3.433548 3.934483 1.088867 2.110372 4.298172 14 H 2.110368 1.088868 3.934488 3.433554 2.434766 15 C 3.444634 3.513384 2.923832 3.149217 4.086285 16 H 4.033824 3.998006 2.835362 3.492035 4.833366 17 C 3.149220 2.923993 3.513223 3.444368 3.655971 18 H 3.491794 2.835284 3.998013 4.033558 4.047810 19 O 3.614864 4.139984 3.259287 3.118120 3.989983 20 O 3.118162 3.259709 4.139558 3.614330 3.193780 21 C 3.729781 4.231744 4.231229 3.729409 3.772709 22 H 4.795681 5.172516 5.172073 4.795362 4.829573 23 H 3.743068 4.518678 4.518027 3.742599 3.519943 6 7 8 9 10 6 H 0.000000 7 C 4.015904 0.000000 8 H 4.822457 1.098665 0.000000 9 H 4.711653 1.099840 1.736355 0.000000 10 C 3.496803 1.560167 2.198631 2.183270 0.000000 11 H 4.177142 2.198613 2.324672 2.883360 1.098663 12 H 4.061654 2.183278 2.883780 2.279906 1.099845 13 H 2.434785 3.573514 4.242052 4.241034 2.222339 14 H 4.298162 2.222330 2.515678 2.557346 3.573513 15 C 3.655878 3.492737 3.383504 4.587335 3.181558 16 H 4.048099 3.569883 3.427467 4.597102 2.897192 17 C 4.085803 3.181439 2.890126 4.243467 3.493103 18 H 4.832897 2.897120 2.294735 3.843750 3.570474 19 O 3.193586 4.464944 4.570726 5.542482 4.045733 20 O 3.989065 4.045825 3.946846 5.050317 4.465155 21 C 3.771966 4.913819 4.931624 5.972520 4.913844 22 H 4.828915 5.753190 5.607903 6.828673 5.753279 23 H 3.518980 5.421664 5.610611 6.420981 5.421576 11 12 13 14 15 11 H 0.000000 12 H 1.736363 0.000000 13 H 2.515506 2.557551 0.000000 14 H 4.242489 4.240590 5.019483 0.000000 15 C 2.890816 4.243693 3.307714 4.198883 0.000000 16 H 2.295200 3.844108 2.983662 4.786028 1.076536 17 C 3.384627 4.587719 4.198585 3.308052 1.332265 18 H 3.428889 4.597773 4.785986 2.983636 2.208116 19 O 3.947175 5.050194 3.448459 4.835104 1.390180 20 O 4.571652 5.542565 4.834433 3.449271 2.231519 21 C 4.932240 5.972429 4.642074 4.642961 2.198814 22 H 5.608617 6.828724 5.497634 5.498437 2.727011 23 H 5.611055 6.420656 4.906226 4.907326 3.097857 16 17 18 19 20 16 H 0.000000 17 C 2.208115 0.000000 18 H 2.789870 1.076534 0.000000 19 O 2.112932 2.231522 3.293224 0.000000 20 O 3.293221 1.390175 2.112923 2.287151 0.000000 21 C 3.199173 2.198810 3.199164 1.422520 1.422520 22 H 3.613747 2.726999 3.613725 2.069701 2.069701 23 H 4.063759 3.097856 4.063754 2.067122 2.067121 21 22 23 21 C 0.000000 22 H 1.105763 0.000000 23 H 1.091477 1.814875 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8509794 0.9034795 0.8512608 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 632.7287411653 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= -0.000320 0.000000 0.000265 Rot= 1.000000 0.000000 0.000105 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.515216382 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-01 1.66D-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= 1.45D-02 3.71D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-04 2.57D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-07 5.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-10 1.89D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-13 4.05D-08. 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 -0.000957879 -0.000107476 0.000173158 2 6 -0.004367120 -0.000330024 0.002293626 3 6 -0.004366604 0.000330148 0.002294397 4 6 -0.000957771 0.000106373 0.000173093 5 1 -0.000073302 -0.000005897 0.000014784 6 1 -0.000073297 0.000005792 0.000014781 7 6 -0.002262661 -0.000013216 0.000963996 8 1 0.000038236 0.000034070 0.000177011 9 1 -0.000170688 -0.000018606 -0.000166693 10 6 -0.002263526 0.000014134 0.000964098 11 1 0.000038038 -0.000034003 0.000176795 12 1 -0.000170951 0.000018784 -0.000166553 13 1 -0.000588583 0.000018634 0.000315839 14 1 -0.000588635 -0.000018600 0.000315676 15 6 0.004837605 -0.000011873 -0.003236222 16 1 0.000416332 -0.000001883 -0.000281916 17 6 0.004837082 0.000011133 -0.003235080 18 1 0.000416266 0.000001728 -0.000281762 19 8 0.002636270 0.000040092 -0.001248021 20 8 0.002636327 -0.000039767 -0.001246125 21 6 0.000968186 0.000000386 0.001461591 22 1 0.000210830 -0.000000013 0.000371885 23 1 -0.000194156 0.000000086 0.000151641 ------------------------------------------------------------------- Cartesian Forces: Max 0.004837605 RMS 0.001486966 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 = 0.000000041 at pt 69 Maximum DWI gradient std dev = 0.003503065 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 4.51452 # 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 -0.866263 -0.731351 1.450439 2 6 0 -1.406219 -1.424860 0.437143 3 6 0 -1.405639 1.424804 0.437776 4 6 0 -0.865896 0.730638 1.450732 5 1 0 -0.349379 -1.250622 2.253393 6 1 0 -0.348649 1.249331 2.253824 7 6 0 -2.181485 -0.779687 -0.687708 8 1 0 -1.814015 -1.160612 -1.650529 9 1 0 -3.218804 -1.140612 -0.630068 10 6 0 -2.181498 0.780427 -0.687123 11 1 0 -1.814600 1.162058 -1.649879 12 1 0 -3.218791 1.141300 -0.628596 13 1 0 -1.335116 2.511236 0.420202 14 1 0 -1.336201 -2.511320 0.419155 15 6 0 0.993227 0.666034 -1.114399 16 1 0 0.482627 1.394949 -1.720357 17 6 0 0.993215 -0.666012 -1.114417 18 1 0 0.482606 -1.394905 -1.720390 19 8 0 1.817926 1.143717 -0.102347 20 8 0 1.817876 -1.143736 -0.102358 21 6 0 2.590651 -0.000028 0.242191 22 1 0 3.525254 -0.000045 -0.348769 23 1 0 2.797706 -0.000039 1.313865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341371 0.000000 3 C 2.442420 2.849664 0.000000 4 C 1.461989 2.442434 1.341368 0.000000 5 H 1.086989 2.108561 3.401478 2.199192 0.000000 6 H 2.199194 3.401483 2.108566 1.086989 2.499953 7 C 2.510741 1.510820 2.593922 2.929980 3.496923 8 H 3.270856 2.143478 3.348456 3.754140 4.170595 9 H 3.167090 2.122546 3.318015 3.656157 4.069404 10 C 2.929930 2.593901 1.510820 2.510719 4.016024 11 H 3.754506 3.348818 2.143499 3.271078 4.816993 12 H 3.655626 3.317589 2.122509 3.166759 4.718122 13 H 3.434470 3.936775 1.088860 2.110140 4.299284 14 H 2.110137 1.088862 3.936780 3.434476 2.434667 15 C 3.462483 3.540687 2.956271 3.168661 4.100998 16 H 4.049025 4.021675 2.867747 3.509363 4.845819 17 C 3.168661 2.956429 3.540525 3.462212 3.672393 18 H 3.509118 2.867666 4.021679 4.048753 4.062508 19 O 3.623796 4.157373 3.280565 3.128193 3.997446 20 O 3.128233 3.280988 4.156944 3.623258 3.202808 21 C 3.734294 4.247719 4.247202 3.733920 3.775274 22 H 4.801810 5.192994 5.192548 4.801490 4.831973 23 H 3.738734 4.524570 4.523916 3.738261 3.514372 6 7 8 9 10 6 H 0.000000 7 C 4.016070 0.000000 8 H 4.816544 1.098709 0.000000 9 H 4.718735 1.099827 1.736425 0.000000 10 C 3.496910 1.560114 2.197914 2.183953 0.000000 11 H 4.170794 2.197897 2.322670 2.883417 1.098706 12 H 4.069120 2.183962 2.883841 2.281913 1.099833 13 H 2.434685 3.574071 4.242610 4.241149 2.222214 14 H 4.299275 2.222207 2.517202 2.554193 3.574069 15 C 3.672301 3.514395 3.391854 4.608661 3.205391 16 H 4.062799 3.590668 3.436616 4.617184 2.922802 17 C 4.100511 3.205265 2.900445 4.266256 3.514765 18 H 4.845343 2.922722 2.309597 3.867027 3.591261 19 O 3.202615 4.476317 4.571410 5.555654 4.058243 20 O 3.996523 4.058331 3.948132 5.064250 4.476532 21 C 3.774527 4.924008 4.932587 5.984274 4.924036 22 H 4.831310 5.769713 5.616875 6.845608 5.769804 23 H 3.513403 5.422775 5.603795 6.424809 5.422688 11 12 13 14 15 11 H 0.000000 12 H 1.736433 0.000000 13 H 2.517026 2.554395 0.000000 14 H 4.243050 4.240702 5.022556 0.000000 15 C 2.901151 4.266495 3.343793 4.227719 0.000000 16 H 2.310078 3.867399 3.021966 4.810881 1.076668 17 C 3.392991 4.609056 4.227421 3.344127 1.332046 18 H 3.438050 4.617866 4.810840 3.021936 2.208037 19 O 3.948473 5.064135 3.476325 4.855901 1.390165 20 O 4.572350 5.555747 4.855228 3.477135 2.231488 21 C 4.933214 5.984188 4.663665 4.664555 2.199030 22 H 5.617599 6.845664 5.524586 5.525392 2.727822 23 H 5.604250 6.424488 4.917860 4.918966 3.097784 16 17 18 19 20 16 H 0.000000 17 C 2.208036 0.000000 18 H 2.789853 1.076666 0.000000 19 O 2.112840 2.231491 3.293288 0.000000 20 O 3.293285 1.390161 2.112832 2.287453 0.000000 21 C 3.200205 2.199027 3.200196 1.422660 1.422660 22 H 3.617298 2.727811 3.617276 2.069755 2.069755 23 H 4.063506 3.097783 4.063502 2.067318 2.067317 21 22 23 21 C 0.000000 22 H 1.105765 0.000000 23 H 1.091494 1.814850 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464573 0.8963538 0.8456051 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 631.5913572893 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= 9.97D-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= -0.000329 0.000000 0.000287 Rot= 1.000000 0.000000 0.000105 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.516170131 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-01 1.67D-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= 1.45D-02 3.82D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-04 2.57D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-07 5.83D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-10 1.95D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-13 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.001022125 -0.000087329 0.000209866 2 6 -0.003908651 -0.000250997 0.002021864 3 6 -0.003908018 0.000251091 0.002022422 4 6 -0.001021850 0.000086277 0.000209808 5 1 -0.000079280 -0.000004417 0.000017760 6 1 -0.000079249 0.000004329 0.000017747 7 6 -0.002181236 -0.000012093 0.000932805 8 1 0.000010144 0.000030209 0.000161813 9 1 -0.000164132 -0.000017240 -0.000129390 10 6 -0.002182223 0.000012883 0.000933076 11 1 0.000009905 -0.000030099 0.000161612 12 1 -0.000164396 0.000017383 -0.000129187 13 1 -0.000516374 0.000010873 0.000275149 14 1 -0.000516449 -0.000010809 0.000275024 15 6 0.004437987 -0.000008522 -0.002916779 16 1 0.000395692 -0.000002376 -0.000266017 17 6 0.004437613 0.000007703 -0.002915670 18 1 0.000395647 0.000002281 -0.000265845 19 8 0.002578603 0.000057530 -0.001268778 20 8 0.002578564 -0.000057109 -0.001267063 21 6 0.000901818 0.000000334 0.001407240 22 1 0.000198795 0.000000005 0.000373402 23 1 -0.000200785 0.000000093 0.000139140 ------------------------------------------------------------------- Cartesian Forces: Max 0.004437987 RMS 0.001370241 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 = 0.000000054 at pt 68 Maximum DWI gradient std dev = 0.003595250 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 4.78009 # 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 -0.869950 -0.731598 1.451304 2 6 0 -1.419373 -1.425626 0.443839 3 6 0 -1.418790 1.425570 0.444473 4 6 0 -0.869582 0.730881 1.451596 5 1 0 -0.352839 -1.250819 2.254165 6 1 0 -0.352107 1.249525 2.254596 7 6 0 -2.189022 -0.779664 -0.684421 8 1 0 -1.813857 -1.159650 -1.644693 9 1 0 -3.226386 -1.141589 -0.634731 10 6 0 -2.189039 0.780406 -0.683835 11 1 0 -1.814455 1.161101 -1.644050 12 1 0 -3.226383 1.142280 -0.633248 13 1 0 -1.355467 2.512495 0.430966 14 1 0 -1.356557 -2.512576 0.429914 15 6 0 1.008299 0.665939 -1.124290 16 1 0 0.498664 1.394917 -1.731212 17 6 0 1.008285 -0.665920 -1.124304 18 1 0 0.498641 -1.394877 -1.731239 19 8 0 1.824695 1.143921 -0.105710 20 8 0 1.824645 -1.143938 -0.105716 21 6 0 2.593690 -0.000026 0.247074 22 1 0 3.534560 -0.000045 -0.333849 23 1 0 2.789445 -0.000035 1.320901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341091 0.000000 3 C 2.443011 2.851196 0.000000 4 C 1.462479 2.443024 1.341088 0.000000 5 H 1.087006 2.108396 3.402101 2.199608 0.000000 6 H 2.199611 3.402106 2.108399 1.087006 2.500344 7 C 2.510693 1.510827 2.594362 2.930057 3.496977 8 H 3.264871 2.142038 3.347246 3.748702 4.164611 9 H 3.173708 2.123508 3.319998 3.662434 4.076141 10 C 2.930011 2.594342 1.510827 2.510674 4.016136 11 H 3.749081 3.347615 2.142060 3.265103 4.811420 12 H 3.661905 3.319570 2.123471 3.173379 4.724546 13 H 3.435251 3.938660 1.088852 2.109957 4.300215 14 H 2.109954 1.088853 3.938664 3.435257 2.434620 15 C 3.480605 3.567529 2.988113 3.188392 4.115898 16 H 4.064920 4.045390 2.900203 3.527507 4.858828 17 C 3.188391 2.988269 3.567364 3.480330 3.689013 18 H 3.527260 2.900119 4.045391 4.064643 4.077894 19 O 3.633589 4.174751 3.301851 3.139256 4.005676 20 O 3.139296 3.302273 4.174320 3.633047 3.212771 21 C 3.739274 4.263300 4.262780 3.738898 3.778218 22 H 4.808498 5.213303 5.212854 4.808174 4.834679 23 H 3.734081 4.529425 4.528766 3.733604 3.508474 6 7 8 9 10 6 H 0.000000 7 C 4.016178 0.000000 8 H 4.810955 1.098754 0.000000 9 H 4.725157 1.099811 1.736545 0.000000 10 C 3.496965 1.560069 2.197232 2.184620 0.000000 11 H 4.164819 2.197215 2.320751 2.883514 1.098752 12 H 4.075857 2.184629 2.883944 2.283869 1.099816 13 H 2.434636 3.574522 4.243009 4.241270 2.222106 14 H 4.300208 2.222099 2.518636 2.551340 3.574520 15 C 3.688922 3.536398 3.401199 4.630268 3.229562 16 H 4.078188 3.612233 3.446890 4.638117 2.949300 17 C 4.115405 3.229428 2.911883 4.289334 3.536772 18 H 4.858345 2.949211 2.326041 3.891313 3.612830 19 O 3.212579 4.488319 4.573179 5.569276 4.071416 20 O 4.004746 4.071500 3.950619 5.078659 4.488539 21 C 3.777466 4.934557 4.934570 5.996168 4.934588 22 H 4.834010 5.787063 5.627483 6.863239 5.787157 23 H 3.507497 5.423492 5.597307 6.427897 5.423408 11 12 13 14 15 11 H 0.000000 12 H 1.736553 0.000000 13 H 2.518457 2.551542 0.000000 14 H 4.243454 4.240818 5.025071 0.000000 15 C 2.912606 4.289587 3.378754 4.255708 0.000000 16 H 2.326540 3.891700 3.059705 4.835371 1.076797 17 C 3.402352 4.630674 4.255409 3.379084 1.331859 18 H 3.448339 4.638810 4.835329 3.059672 2.207963 19 O 3.950974 5.078552 3.503490 4.876190 1.390135 20 O 4.574136 5.569378 4.875515 3.504299 2.231495 21 C 4.935211 5.996089 4.684274 4.685167 2.199458 22 H 5.628219 6.863301 5.550691 5.551502 2.729529 23 H 5.597773 6.427579 4.927990 4.929103 3.097573 16 17 18 19 20 16 H 0.000000 17 C 2.207963 0.000000 18 H 2.789795 1.076795 0.000000 19 O 2.112727 2.231498 3.293366 0.000000 20 O 3.293364 1.390131 2.112719 2.287859 0.000000 21 C 3.201346 2.199454 3.201338 1.422823 1.422823 22 H 3.621493 2.729519 3.621472 2.069866 2.069867 23 H 4.063122 3.097573 4.063118 2.067510 2.067508 21 22 23 21 C 0.000000 22 H 1.105761 0.000000 23 H 1.091524 1.814771 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8420727 0.8891615 0.8398710 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 630.4488158082 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= -0.000339 0.000000 0.000308 Rot= 1.000000 0.000000 0.000103 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.517046136 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-01 1.67D-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= 1.45D-02 3.92D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-07 5.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-10 1.97D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.76D-13 3.96D-08. 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 -0.001069298 -0.000070683 0.000243843 2 6 -0.003487705 -0.000190356 0.001776249 3 6 -0.003486925 0.000190402 0.001776656 4 6 -0.001068895 0.000069750 0.000243690 5 1 -0.000083478 -0.000003194 0.000020275 6 1 -0.000083420 0.000003105 0.000020248 7 6 -0.002087621 -0.000010969 0.000896594 8 1 -0.000013829 0.000026360 0.000146508 9 1 -0.000157534 -0.000015643 -0.000096617 10 6 -0.002088730 0.000011705 0.000897090 11 1 -0.000014135 -0.000026222 0.000146333 12 1 -0.000157801 0.000015734 -0.000096348 13 1 -0.000449750 0.000005749 0.000237733 14 1 -0.000449848 -0.000005712 0.000237639 15 6 0.004068413 -0.000005983 -0.002629866 16 1 0.000373016 -0.000002765 -0.000248236 17 6 0.004068077 0.000005240 -0.002628896 18 1 0.000372962 0.000002647 -0.000248083 19 8 0.002500145 0.000069233 -0.001265300 20 8 0.002500125 -0.000068844 -0.001263626 21 6 0.000835637 0.000000362 0.001339962 22 1 0.000183813 0.000000000 0.000369620 23 1 -0.000203219 0.000000086 0.000124532 ------------------------------------------------------------------- Cartesian Forces: Max 0.004068413 RMS 0.001261796 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 = 0.000000067 at pt 68 Maximum DWI gradient std dev = 0.003782934 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 5.04565 # 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 -0.874121 -0.731814 1.452360 2 6 0 -1.432145 -1.426259 0.450239 3 6 0 -1.431559 1.426203 0.450874 4 6 0 -0.873751 0.731094 1.452652 5 1 0 -0.356763 -1.250978 2.255124 6 1 0 -0.356028 1.249680 2.255554 7 6 0 -2.196864 -0.779645 -0.680993 8 1 0 -1.814714 -1.158739 -1.638914 9 1 0 -3.234191 -1.142524 -0.638432 10 6 0 -2.196886 0.780390 -0.680404 11 1 0 -1.815329 1.160198 -1.638276 12 1 0 -3.234199 1.143218 -0.636934 13 1 0 -1.374742 2.513517 0.441069 14 1 0 -1.375837 -2.513596 0.440013 15 6 0 1.023348 0.665856 -1.134011 16 1 0 0.515066 1.394873 -1.742239 17 6 0 1.023333 -0.665840 -1.134021 18 1 0 0.515041 -1.394838 -1.742259 19 8 0 1.831810 1.144171 -0.109337 20 8 0 1.831760 -1.144187 -0.109338 21 6 0 2.596740 -0.000025 0.252110 22 1 0 3.544187 -0.000045 -0.318000 23 1 0 2.780459 -0.000031 1.328104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340855 0.000000 3 C 2.443512 2.852462 0.000000 4 C 1.462908 2.443523 1.340852 0.000000 5 H 1.087024 2.108265 3.402617 2.199966 0.000000 6 H 2.199968 3.402622 2.108268 1.087024 2.500659 7 C 2.510604 1.510825 2.594722 2.930085 3.496986 8 H 3.259288 2.140674 3.346035 3.743616 4.159046 9 H 3.179626 2.124401 3.321811 3.668072 4.082159 10 C 2.930043 2.594703 1.510824 2.510586 4.016197 11 H 3.744011 3.346414 2.140698 3.259530 4.806220 12 H 3.667542 3.321379 2.124363 3.179297 4.730308 13 H 3.435914 3.940205 1.088841 2.109816 4.300988 14 H 2.109813 1.088842 3.940208 3.435919 2.434614 15 C 3.499026 3.593916 3.019363 3.208436 4.131004 16 H 4.081434 4.069076 2.932589 3.546371 4.872323 17 C 3.208434 3.019518 3.593748 3.498747 3.705854 18 H 3.546120 2.932502 4.069073 4.081150 4.093875 19 O 3.644212 4.192091 3.323094 3.151270 4.014631 20 O 3.151308 3.323517 4.191657 3.643663 3.223619 21 C 3.744728 4.278470 4.277946 3.744348 3.781551 22 H 4.815714 5.233369 5.232915 4.815387 4.837687 23 H 3.729196 4.533299 4.532634 3.728714 3.502342 6 7 8 9 10 6 H 0.000000 7 C 4.016235 0.000000 8 H 4.805739 1.098801 0.000000 9 H 4.730921 1.099791 1.736705 0.000000 10 C 3.496976 1.560035 2.196593 2.185260 0.000000 11 H 4.159264 2.196577 2.318937 2.883641 1.098799 12 H 4.081873 2.185270 2.884078 2.285743 1.099796 13 H 2.434628 3.574888 4.243274 4.241404 2.222015 14 H 4.300982 2.222010 2.519958 2.548796 3.574885 15 C 3.705762 3.558716 3.411550 4.652147 3.254041 16 H 4.094171 3.634465 3.458249 4.659797 2.976536 17 C 4.130505 3.253898 2.924445 4.312696 3.559095 18 H 4.871832 2.976437 2.343967 3.916483 3.635065 19 O 3.223426 4.500896 4.576040 5.583303 4.085198 20 O 4.013693 4.085277 3.954312 5.093505 4.501122 21 C 3.780792 4.945414 4.937562 6.008171 4.945450 22 H 4.837010 5.805102 5.639611 6.881449 5.805199 23 H 3.501356 5.423838 5.591191 6.430285 5.423756 11 12 13 14 15 11 H 0.000000 12 H 1.736711 0.000000 13 H 2.519775 2.548998 0.000000 14 H 4.243725 4.240945 5.027113 0.000000 15 C 2.925191 4.312964 3.412559 4.282821 0.000000 16 H 2.344488 3.916889 3.096704 4.859411 1.076920 17 C 3.412724 4.652565 4.282520 3.412888 1.331696 18 H 3.459717 4.660501 4.859366 3.096668 2.207895 19 O 3.954685 5.093408 3.529876 4.895921 1.390091 20 O 4.577018 5.583414 4.895242 3.530686 2.231533 21 C 4.938221 6.008098 4.703856 4.704754 2.200066 22 H 5.640364 6.881517 5.575844 5.576662 2.732019 23 H 5.591673 6.429969 4.936643 4.937764 3.097234 16 17 18 19 20 16 H 0.000000 17 C 2.207895 0.000000 18 H 2.789711 1.076919 0.000000 19 O 2.112590 2.231535 3.293460 0.000000 20 O 3.293459 1.390088 2.112583 2.288357 0.000000 21 C 3.202582 2.200063 3.202574 1.423005 1.423006 22 H 3.626269 2.732010 3.626250 2.070026 2.070026 23 H 4.062606 3.097233 4.062602 2.067697 2.067695 21 22 23 21 C 0.000000 22 H 1.105749 0.000000 23 H 1.091566 1.814645 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8378053 0.8819220 0.8340739 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 629.3028252148 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= 9.94D-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 0.000326 Rot= 1.000000 0.000000 0.000102 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.517850229 A.U. after 9 cycles NFock= 9 Conv=0.95D-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= 1.05D-01 1.68D-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= 1.46D-02 4.00D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-07 5.76D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-10 1.98D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-13 3.92D-08. 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 -0.001099427 -0.000056999 0.000273970 2 6 -0.003105894 -0.000144261 0.001557002 3 6 -0.003104973 0.000144281 0.001557249 4 6 -0.001098861 0.000056138 0.000273761 5 1 -0.000086137 -0.000002222 0.000022366 6 1 -0.000086048 0.000002138 0.000022324 7 6 -0.001985451 -0.000009816 0.000856184 8 1 -0.000033478 0.000022695 0.000131623 9 1 -0.000150808 -0.000013944 -0.000068627 10 6 -0.001986746 0.000010478 0.000856913 11 1 -0.000033858 -0.000022516 0.000131463 12 1 -0.000151091 0.000013990 -0.000068278 13 1 -0.000389689 0.000002643 0.000204093 14 1 -0.000389813 -0.000002605 0.000204030 15 6 0.003728711 -0.000004330 -0.002373237 16 1 0.000349650 -0.000003067 -0.000229922 17 6 0.003728444 0.000003590 -0.002372333 18 1 0.000349603 0.000002961 -0.000229773 19 8 0.002404910 0.000075878 -0.001241380 20 8 0.002404868 -0.000075474 -0.001239796 21 6 0.000771172 0.000000351 0.001262627 22 1 0.000166831 0.000000006 0.000361145 23 1 -0.000201915 0.000000085 0.000108598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728711 RMS 0.001161428 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 = 0.000000077 at pt 68 Maximum DWI gradient std dev = 0.004096491 at pt 72 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 5.31122 # 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 -0.878763 -0.732005 1.453619 2 6 0 -1.444529 -1.426784 0.456348 3 6 0 -1.443939 1.426728 0.456984 4 6 0 -0.878391 0.731281 1.453909 5 1 0 -0.361136 -1.251105 2.256277 6 1 0 -0.360395 1.249802 2.256703 7 6 0 -2.204976 -0.779631 -0.677440 8 1 0 -1.816557 -1.157886 -1.633224 9 1 0 -3.242205 -1.143408 -0.641198 10 6 0 -2.205003 0.780379 -0.676848 11 1 0 -1.817194 1.159354 -1.632591 12 1 0 -3.242225 1.144102 -0.639680 13 1 0 -1.392921 2.514342 0.450503 14 1 0 -1.394024 -2.514420 0.449444 15 6 0 1.038378 0.665783 -1.143576 16 1 0 0.531766 1.394821 -1.753378 17 6 0 1.038362 -0.665769 -1.143583 18 1 0 0.531739 -1.394792 -1.753391 19 8 0 1.839234 1.144458 -0.113191 20 8 0 1.839184 -1.144473 -0.113188 21 6 0 2.599787 -0.000023 0.257253 22 1 0 3.554031 -0.000045 -0.301368 23 1 0 2.770847 -0.000027 1.335385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340656 0.000000 3 C 2.443938 2.853511 0.000000 4 C 1.463286 2.443948 1.340653 0.000000 5 H 1.087043 2.108162 3.403043 2.200272 0.000000 6 H 2.200275 3.403048 2.108165 1.087043 2.500907 7 C 2.510482 1.510815 2.595017 2.930074 3.496960 8 H 3.254141 2.139397 3.344853 3.738917 4.153933 9 H 3.184865 2.125217 3.323456 3.673085 4.087483 10 C 2.930035 2.594999 1.510815 2.510466 4.016216 11 H 3.739329 3.345243 2.139423 3.254394 4.801428 12 H 3.672551 3.323017 2.125178 3.184533 4.735426 13 H 3.436476 3.941468 1.088830 2.109709 4.301627 14 H 2.109708 1.088831 3.941471 3.436481 2.434639 15 C 3.517763 3.619864 3.050037 3.228811 4.146335 16 H 4.098513 4.092687 2.964815 3.565883 4.886259 17 C 3.228810 3.050192 3.619693 3.517478 3.722936 18 H 3.565630 2.964727 4.092680 4.098222 4.110390 19 O 3.655614 4.209365 3.344249 3.164175 4.024267 20 O 3.164214 3.344673 4.208926 3.655059 3.235295 21 C 3.750654 4.293225 4.292695 3.750269 3.785283 22 H 4.823423 5.253125 5.252665 4.823090 4.840995 23 H 3.724168 4.536269 4.535597 3.723680 3.496077 6 7 8 9 10 6 H 0.000000 7 C 4.016251 0.000000 8 H 4.800928 1.098849 0.000000 9 H 4.736044 1.099769 1.736893 0.000000 10 C 3.496950 1.560010 2.196001 2.185867 0.000000 11 H 4.154161 2.195985 2.317241 2.883787 1.098846 12 H 4.087194 2.185878 2.884235 2.287510 1.099775 13 H 2.434652 3.575185 4.243424 4.241556 2.221942 14 H 4.301622 2.221937 2.521156 2.546557 3.575182 15 C 3.722841 3.581319 3.422890 4.674285 3.278794 16 H 4.110686 3.657272 3.470645 4.682138 3.004391 17 C 4.145827 3.278642 2.938110 4.336333 3.581704 18 H 4.885759 3.004280 2.363272 3.942438 3.657878 19 O 3.235099 4.513992 4.579967 5.597691 4.099526 20 O 4.023318 4.099599 3.959183 5.108748 4.514224 21 C 3.784515 4.956530 4.941523 6.020251 4.956570 22 H 4.840308 5.823688 5.653110 6.900116 5.823790 23 H 3.495080 5.423842 5.585477 6.432029 5.423763 11 12 13 14 15 11 H 0.000000 12 H 1.736899 0.000000 13 H 2.520968 2.546759 0.000000 14 H 4.243885 4.241088 5.028763 0.000000 15 C 2.938884 4.336619 3.445210 4.309058 0.000000 16 H 2.363821 3.942866 3.132865 4.882956 1.077038 17 C 3.424092 4.674717 4.308753 3.445540 1.331552 18 H 3.472137 4.682856 4.882908 3.132828 2.207832 19 O 3.959579 5.108661 3.555441 4.915069 1.390034 20 O 4.580972 5.597811 4.914385 3.556254 2.231595 21 C 4.942205 6.020185 4.722404 4.723310 2.200822 22 H 5.653886 6.900191 5.599982 5.600808 2.735170 23 H 5.585980 6.431715 4.943889 4.945019 3.096773 16 17 18 19 20 16 H 0.000000 17 C 2.207832 0.000000 18 H 2.789613 1.077036 0.000000 19 O 2.112432 2.231597 3.293568 0.000000 20 O 3.293566 1.390031 2.112425 2.288931 0.000000 21 C 3.203894 2.200819 3.203887 1.423203 1.423204 22 H 3.631539 2.735161 3.631521 2.070224 2.070225 23 H 4.061963 3.096772 4.061959 2.067879 2.067877 21 22 23 21 C 0.000000 22 H 1.105730 0.000000 23 H 1.091619 1.814480 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8336368 0.8746538 0.8282291 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 628.1551224976 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= 9.94D-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= -0.000360 0.000000 0.000341 Rot= 1.000000 0.000000 0.000099 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.518588129 A.U. after 9 cycles NFock= 9 Conv=0.85D-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= 1.05D-01 1.68D-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= 1.46D-02 4.08D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-07 5.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-10 1.97D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.65D-13 4.02D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.30D-17 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.001113463 -0.000045783 0.000299499 2 6 -0.002762575 -0.000109482 0.001363134 3 6 -0.002761508 0.000109477 0.001363243 4 6 -0.001112735 0.000045001 0.000299211 5 1 -0.000087462 -0.000001496 0.000024086 6 1 -0.000087339 0.000001414 0.000024027 7 6 -0.001877891 -0.000008718 0.000812514 8 1 -0.000048918 0.000019335 0.000117557 9 1 -0.000143888 -0.000012284 -0.000045374 10 6 -0.001879421 0.000009325 0.000813510 11 1 -0.000049389 -0.000019114 0.000117412 12 1 -0.000144197 0.000012280 -0.000044934 13 1 -0.000336559 0.000000943 0.000174424 14 1 -0.000336712 -0.000000912 0.000174390 15 6 0.003417394 -0.000003439 -0.002143902 16 1 0.000326678 -0.000003336 -0.000212032 17 6 0.003417159 0.000002730 -0.002143071 18 1 0.000326635 0.000003225 -0.000211895 19 8 0.002296761 0.000078199 -0.001201253 20 8 0.002296727 -0.000077807 -0.001199725 21 6 0.000709393 0.000000357 0.001178315 22 1 0.000148767 0.000000007 0.000348755 23 1 -0.000197458 0.000000082 0.000092109 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417394 RMS 0.001068650 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 = 0.000000081 at pt 68 Maximum DWI gradient std dev = 0.004539631 at pt 72 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 5.57680 # 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 -0.883857 -0.732173 1.455085 2 6 0 -1.456529 -1.427220 0.462177 3 6 0 -1.455934 1.427164 0.462813 4 6 0 -0.883481 0.731446 1.455374 5 1 0 -0.365940 -1.251204 2.257628 6 1 0 -0.365192 1.249897 2.258051 7 6 0 -2.213322 -0.779622 -0.673780 8 1 0 -1.819335 -1.157094 -1.627647 9 1 0 -3.250413 -1.144235 -0.643076 10 6 0 -2.213358 0.780373 -0.673183 11 1 0 -1.820002 1.158574 -1.627018 12 1 0 -3.250448 1.144927 -0.641531 13 1 0 -1.410026 2.515007 0.459279 14 1 0 -1.411138 -2.515085 0.458219 15 6 0 1.053392 0.665717 -1.153000 16 1 0 0.548724 1.394765 -1.764595 17 6 0 1.053375 -0.665707 -1.153003 18 1 0 0.548694 -1.394741 -1.764601 19 8 0 1.846928 1.144775 -0.117235 20 8 0 1.846878 -1.144788 -0.117227 21 6 0 2.602824 -0.000022 0.262457 22 1 0 3.563996 -0.000045 -0.284104 23 1 0 2.760710 -0.000023 1.342659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340488 0.000000 3 C 2.444302 2.854383 0.000000 4 C 1.463619 2.444312 1.340486 0.000000 5 H 1.087063 2.108082 3.403395 2.200536 0.000000 6 H 2.200538 3.403400 2.108084 1.087063 2.501101 7 C 2.510338 1.510800 2.595262 2.930034 3.496907 8 H 3.249448 2.138214 3.343721 3.734624 4.149285 9 H 3.189461 2.125955 3.324942 3.677505 4.092152 10 C 2.929998 2.595245 1.510800 2.510323 4.016205 11 H 3.735056 3.344125 2.138242 3.249715 4.797061 12 H 3.676962 3.324493 2.125915 3.189123 4.739931 13 H 3.436956 3.942502 1.088818 2.109632 4.302153 14 H 2.109630 1.088819 3.942505 3.436961 2.434688 15 C 3.536826 3.645392 3.080157 3.249525 4.161907 16 H 4.116127 4.116206 2.996840 3.586002 4.900616 17 C 3.249525 3.080313 3.645216 3.536535 3.740276 18 H 3.585747 2.996751 4.116194 4.115828 4.127406 19 O 3.667740 4.226548 3.365278 3.177904 4.034535 20 O 3.177945 3.365706 4.226103 3.667177 3.247741 21 C 3.757041 4.307567 4.307031 3.756651 3.789423 22 H 4.831583 5.272517 5.272049 4.831244 4.844605 23 H 3.719080 4.538418 4.537739 3.718585 3.489780 6 7 8 9 10 6 H 0.000000 7 C 4.016238 0.000000 8 H 4.796538 1.098896 0.000000 9 H 4.740560 1.099747 1.737104 0.000000 10 C 3.496899 1.559995 2.195457 2.186437 0.000000 11 H 4.149526 2.195442 2.315668 2.883946 1.098893 12 H 4.091857 2.186448 2.884407 2.289162 1.099753 13 H 2.434699 3.575429 4.243480 4.241730 2.221885 14 H 4.302148 2.221881 2.522221 2.544605 3.575425 15 C 3.740176 3.604174 3.435183 4.696667 3.303789 16 H 4.127701 3.680589 3.484026 4.705079 3.032780 17 C 4.161389 3.303625 2.952831 4.360230 3.604569 18 H 4.900105 3.032655 2.383861 3.969104 3.681202 19 O 3.247539 4.527546 4.584913 5.612394 4.114339 20 O 4.033574 4.114404 3.965178 5.124343 4.527786 21 C 3.788643 4.967855 4.946392 6.032380 4.967902 22 H 4.843906 5.842687 5.667815 6.919119 5.842795 23 H 3.488768 5.423540 5.580173 6.433192 5.423466 11 12 13 14 15 11 H 0.000000 12 H 1.737109 0.000000 13 H 2.522029 2.544810 0.000000 14 H 4.243954 4.241249 5.030092 0.000000 15 C 2.953640 4.360536 3.476744 4.334447 0.000000 16 H 2.384444 3.969559 3.168164 4.906005 1.077149 17 C 3.436420 4.697115 4.334137 3.477076 1.331424 18 H 3.485551 4.705813 4.905952 3.168129 2.207773 19 O 3.965603 5.124268 3.580175 4.933631 1.389966 20 O 4.585951 5.612523 4.932939 3.580994 2.231676 21 C 4.947105 6.032321 4.739945 4.740860 2.201697 22 H 5.668619 6.919202 5.623077 5.623916 2.738860 23 H 5.580702 6.432879 4.949825 4.950968 3.096201 16 17 18 19 20 16 H 0.000000 17 C 2.207773 0.000000 18 H 2.789506 1.077147 0.000000 19 O 2.112256 2.231678 3.293686 0.000000 20 O 3.293685 1.389964 2.112250 2.289563 0.000000 21 C 3.205261 2.201694 3.205254 1.423413 1.423413 22 H 3.637199 2.738852 3.637183 2.070454 2.070454 23 H 4.061200 3.096200 4.061196 2.068054 2.068053 21 22 23 21 C 0.000000 22 H 1.105703 0.000000 23 H 1.091679 1.814283 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8295512 0.8673739 0.8223516 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 627.0073367275 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= 9.94D-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= -0.000370 0.000000 0.000354 Rot= 1.000000 0.000000 0.000097 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.519265199 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.68D-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= 1.46D-02 4.14D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.72D-07 5.70D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-10 1.94D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.60D-13 4.25D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.57D-17 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.001112891 -0.000036601 0.000319812 2 6 -0.002455701 -0.000083353 0.001192902 3 6 -0.002454487 0.000083330 0.001192878 4 6 -0.001111987 0.000035882 0.000319445 5 1 -0.000087650 -0.000000978 0.000025472 6 1 -0.000087491 0.000000899 0.000025393 7 6 -0.001767295 -0.000007725 0.000766643 8 1 -0.000060528 0.000016320 0.000104511 9 1 -0.000136746 -0.000010744 -0.000026506 10 6 -0.001769128 0.000008274 0.000767931 11 1 -0.000061101 -0.000016053 0.000104377 12 1 -0.000137091 0.000010688 -0.000025962 13 1 -0.000290165 0.000000148 0.000148615 14 1 -0.000290347 -0.000000119 0.000148610 15 6 0.003132173 -0.000002938 -0.001938774 16 1 0.000304603 -0.000003562 -0.000195018 17 6 0.003131974 0.000002242 -0.001937990 18 1 0.000304568 0.000003453 -0.000194889 19 8 0.002179319 0.000077167 -0.001148985 20 8 0.002179285 -0.000076777 -0.001147518 21 6 0.000650776 0.000000354 0.001090033 22 1 0.000130405 0.000000010 0.000333299 23 1 -0.000190496 0.000000081 0.000075718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003132173 RMS 0.000982831 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 = 0.000000080 at pt 68 Maximum DWI gradient std dev = 0.005091875 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 5.84237 # 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 -0.889380 -0.732322 1.456761 2 6 0 -1.468155 -1.427584 0.467740 3 6 0 -1.467553 1.427528 0.468375 4 6 0 -0.888998 0.731592 1.457048 5 1 0 -0.371158 -1.251280 2.259182 6 1 0 -0.370399 1.249969 2.259599 7 6 0 -2.221870 -0.779617 -0.670030 8 1 0 -1.822984 -1.156362 -1.622199 9 1 0 -3.258796 -1.145005 -0.644128 10 6 0 -2.221916 0.780371 -0.669426 11 1 0 -1.823690 1.157858 -1.621573 12 1 0 -3.258848 1.145690 -0.642546 13 1 0 -1.426100 2.515544 0.467425 14 1 0 -1.427224 -2.515620 0.466366 15 6 0 1.068393 0.665657 -1.162297 16 1 0 0.565915 1.394707 -1.775871 17 6 0 1.068375 -0.665650 -1.162296 18 1 0 0.565884 -1.394690 -1.775869 19 8 0 1.854855 1.145113 -0.121435 20 8 0 1.854805 -1.145125 -0.121421 21 6 0 2.605844 -0.000020 0.267680 22 1 0 3.573994 -0.000044 -0.266351 23 1 0 2.750145 -0.000018 1.349848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340348 0.000000 3 C 2.444615 2.855112 0.000000 4 C 1.463914 2.444625 1.340345 0.000000 5 H 1.087083 2.108020 3.403686 2.200763 0.000000 6 H 2.200765 3.403692 2.108022 1.087083 2.501249 7 C 2.510180 1.510784 2.595467 2.929976 3.496838 8 H 3.245215 2.137127 3.342651 3.730745 4.145108 9 H 3.193458 2.126616 3.326280 3.681371 4.096212 10 C 2.929942 2.595451 1.510783 2.510167 4.016173 11 H 3.731201 3.343074 2.137157 3.245498 4.793126 12 H 3.680815 3.325816 2.126574 3.193111 4.743863 13 H 3.437366 3.943352 1.088806 2.109577 4.302587 14 H 2.109576 1.088807 3.943355 3.437371 2.434753 15 C 3.556217 3.670525 3.109753 3.270580 4.177735 16 H 4.134253 4.139633 3.028649 3.606696 4.915384 17 C 3.270582 3.109911 3.670343 3.555919 3.757889 18 H 3.606441 3.028560 4.139615 4.133945 4.144906 19 O 3.680529 4.243618 3.386153 3.192388 4.045389 20 O 3.192431 3.386585 4.243167 3.679957 3.260897 21 C 3.763876 4.321508 4.320965 3.763479 3.793978 22 H 4.840150 5.291505 5.291029 4.839803 4.848519 23 H 3.714006 4.539836 4.539147 3.713503 3.483544 6 7 8 9 10 6 H 0.000000 7 C 4.016203 0.000000 8 H 4.792576 1.098941 0.000000 9 H 4.744509 1.099725 1.737328 0.000000 10 C 3.496830 1.559988 2.194961 2.186969 0.000000 11 H 4.145364 2.194947 2.314219 2.884113 1.098938 12 H 4.095908 2.186981 2.884591 2.290695 1.099732 13 H 2.434763 3.575631 4.243458 4.241927 2.221841 14 H 4.302583 2.221838 2.523155 2.542919 3.575628 15 C 3.757781 3.627254 3.448379 4.719275 3.328995 16 H 4.145197 3.704364 3.498343 4.728572 3.061638 17 C 4.177204 3.328817 2.968546 4.384369 3.627659 18 H 4.914860 3.061497 2.405640 3.996418 3.704987 19 O 3.260686 4.541501 4.590815 5.627369 4.129575 20 O 4.044412 4.129630 3.972228 5.140247 4.541750 21 C 3.793183 4.979346 4.952099 6.044533 4.979401 22 H 4.847803 5.861973 5.683553 6.938348 5.862089 23 H 3.482515 5.422971 5.575276 6.433841 5.422901 11 12 13 14 15 11 H 0.000000 12 H 1.737332 0.000000 13 H 2.522956 2.543129 0.000000 14 H 4.243950 4.241429 5.031164 0.000000 15 C 2.969400 4.384699 3.507217 4.359033 0.000000 16 H 2.406266 3.996905 3.202621 4.928579 1.077252 17 C 3.449661 4.719741 4.358715 3.507555 1.331307 18 H 3.499909 4.729326 4.928519 3.202590 2.207717 19 O 3.972691 5.140187 3.604095 4.951618 1.389891 20 O 4.591897 5.627509 4.950917 3.604922 2.231771 21 C 4.952851 6.044483 4.756525 4.757453 2.202661 22 H 5.684396 6.938441 5.645136 5.645988 2.742976 23 H 5.575840 6.433528 4.954568 4.955725 3.095527 16 17 18 19 20 16 H 0.000000 17 C 2.207717 0.000000 18 H 2.789397 1.077250 0.000000 19 O 2.112066 2.231772 3.293812 0.000000 20 O 3.293811 1.389888 2.112060 2.290239 0.000000 21 C 3.206661 2.202659 3.206655 1.423631 1.423631 22 H 3.643148 2.742969 3.643132 2.070707 2.070707 23 H 4.060325 3.095526 4.060322 2.068222 2.068221 21 22 23 21 C 0.000000 22 H 1.105669 0.000000 23 H 1.091746 1.814064 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8255349 0.8600975 0.8164547 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 625.8609723905 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= 9.94D-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= -0.000379 0.000000 0.000363 Rot= 1.000000 0.000000 0.000094 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.519886338 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.68D-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= 1.46D-02 4.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-04 2.57D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-07 5.68D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-10 1.90D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.55D-13 4.43D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.79D-17 1.48D-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 -0.001099344 -0.000029090 0.000334550 2 6 -0.002183000 -0.000063776 0.001044285 3 6 -0.002181618 0.000063738 0.001044131 4 6 -0.001098253 0.000028428 0.000334086 5 1 -0.000086874 -0.000000615 0.000026514 6 1 -0.000086675 0.000000539 0.000026413 7 6 -0.001655407 -0.000006786 0.000719579 8 1 -0.000068814 0.000013662 0.000092589 9 1 -0.000129369 -0.000009344 -0.000011519 10 6 -0.001657608 0.000007287 0.000721188 11 1 -0.000069502 -0.000013345 0.000092463 12 1 -0.000129760 0.000009233 -0.000010859 13 1 -0.000250010 -0.000000108 0.000126398 14 1 -0.000250224 0.000000135 0.000126421 15 6 0.002870857 -0.000002385 -0.001754955 16 1 0.000283521 -0.000003711 -0.000178961 17 6 0.002870694 0.000001704 -0.001754218 18 1 0.000283494 0.000003601 -0.000178842 19 8 0.002055851 0.000073681 -0.001088334 20 8 0.002055829 -0.000073297 -0.001086914 21 6 0.000595508 0.000000357 0.001000451 22 1 0.000112345 0.000000013 0.000315621 23 1 -0.000181640 0.000000079 0.000059913 ------------------------------------------------------------------- Cartesian Forces: Max 0.002870857 RMS 0.000903399 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 = 0.000000078 at pt 68 Maximum DWI gradient std dev = 0.005729069 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.10796 # 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 -0.895301 -0.732455 1.458643 2 6 0 -1.479425 -1.427891 0.473055 3 6 0 -1.478815 1.427834 0.473689 4 6 0 -0.894913 0.731721 1.458927 5 1 0 -0.376769 -1.251339 2.260939 6 1 0 -0.375995 1.250022 2.261350 7 6 0 -2.230586 -0.779617 -0.666205 8 1 0 -1.827433 -1.155689 -1.616892 9 1 0 -3.267333 -1.145716 -0.644420 10 6 0 -2.230645 0.780373 -0.665591 11 1 0 -1.828190 1.157206 -1.616269 12 1 0 -3.267407 1.146390 -0.642791 13 1 0 -1.441208 2.515978 0.474980 14 1 0 -1.442348 -2.516054 0.473923 15 6 0 1.083385 0.665602 -1.171478 16 1 0 0.583317 1.394650 -1.787188 17 6 0 1.083367 -0.665599 -1.171473 18 1 0 0.583285 -1.394639 -1.787178 19 8 0 1.862979 1.145466 -0.125758 20 8 0 1.862929 -1.145477 -0.125738 21 6 0 2.608839 -0.000018 0.272886 22 1 0 3.583950 -0.000044 -0.248243 23 1 0 2.739245 -0.000013 1.356888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340229 0.000000 3 C 2.444887 2.855725 0.000000 4 C 1.464176 2.444897 1.340227 0.000000 5 H 1.087104 2.107973 3.403929 2.200959 0.000000 6 H 2.200962 3.403935 2.107975 1.087104 2.501361 7 C 2.510018 1.510767 2.595642 2.929906 3.496760 8 H 3.241436 2.136137 3.341655 3.727274 4.141394 9 H 3.196904 2.127202 3.327481 3.684728 4.099711 10 C 2.929875 2.595626 1.510766 2.510005 4.016129 11 H 3.727758 3.342101 2.136171 3.241739 4.789619 12 H 3.684152 3.326998 2.127158 3.196545 4.747267 13 H 3.437721 3.944054 1.088794 2.109541 4.302947 14 H 2.109540 1.088795 3.944057 3.437726 2.434828 15 C 3.575933 3.695294 3.138861 3.291970 4.193829 16 H 4.152867 4.162973 3.060238 3.627934 4.930553 17 C 3.291976 3.139023 3.695105 3.575626 3.775783 18 H 3.627679 3.060152 4.162948 4.152550 4.162871 19 O 3.693917 4.260565 3.406855 3.207550 4.056780 20 O 3.207597 3.407293 4.260106 3.693335 3.274703 21 C 3.771138 4.335065 4.334513 3.770731 3.798949 22 H 4.849079 5.310065 5.309578 4.848724 4.852734 23 H 3.709009 4.540613 4.539914 3.708497 3.477451 6 7 8 9 10 6 H 0.000000 7 C 4.016157 0.000000 8 H 4.789037 1.098985 0.000000 9 H 4.747936 1.099704 1.737559 0.000000 10 C 3.496753 1.559990 2.194514 2.187462 0.000000 11 H 4.141667 2.194499 2.312896 2.884281 1.098982 12 H 4.099394 2.187475 2.884782 2.292107 1.099711 13 H 2.434838 3.575803 4.243376 4.242145 2.221810 14 H 4.302944 2.221807 2.523962 2.541473 3.575799 15 C 3.775665 3.650529 3.462421 4.742090 3.354384 16 H 4.163155 3.728551 3.513538 4.752567 3.090906 17 C 4.193282 3.354188 2.985187 4.408729 3.650949 18 H 4.930013 3.090745 2.428509 4.024316 3.729187 19 O 3.274480 4.555799 4.597602 5.642574 4.145175 20 O 4.055784 4.145217 3.980253 5.156416 4.556061 21 C 3.798135 4.990962 4.958563 6.056689 4.991028 22 H 4.851998 5.881433 5.700157 6.957701 5.881560 23 H 3.476400 5.422168 5.570772 6.434038 5.422106 11 12 13 14 15 11 H 0.000000 12 H 1.737562 0.000000 13 H 2.523755 2.541690 0.000000 14 H 4.243891 4.241625 5.032032 0.000000 15 C 2.986099 4.409089 3.536706 4.382876 0.000000 16 H 2.429190 4.024843 3.236277 4.950712 1.077348 17 C 3.463759 4.742578 4.382548 3.537053 1.331201 18 H 3.515158 4.753344 4.950643 3.236253 2.207664 19 O 3.980765 5.156374 3.627237 4.969058 1.389809 20 O 4.598738 5.642725 4.968344 3.628075 2.231875 21 C 4.959365 6.056648 4.772208 4.773151 2.203689 22 H 5.701051 6.957807 5.666184 5.667054 2.747412 23 H 5.571381 6.433726 4.958242 4.959416 3.094762 16 17 18 19 20 16 H 0.000000 17 C 2.207664 0.000000 18 H 2.789289 1.077346 0.000000 19 O 2.111866 2.231877 3.293945 0.000000 20 O 3.293944 1.389806 2.111861 2.290943 0.000000 21 C 3.208074 2.203687 3.208068 1.423853 1.423853 22 H 3.649291 2.747405 3.649276 2.070975 2.070975 23 H 4.059350 3.094761 4.059347 2.068382 2.068380 21 22 23 21 C 0.000000 22 H 1.105629 0.000000 23 H 1.091818 1.813828 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8215777 0.8528378 0.8105504 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 624.7174561867 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= -0.000387 0.000000 0.000370 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.520456018 A.U. after 9 cycles NFock= 9 Conv=0.76D-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=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.68D-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= 1.46D-02 4.21D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-04 2.57D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.67D-07 5.66D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-10 1.86D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-13 4.58D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.97D-17 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.001074612 -0.000022994 0.000343549 2 6 -0.001942318 -0.000049112 0.000915403 3 6 -0.001940731 0.000049064 0.000915105 4 6 -0.001073310 0.000022380 0.000342973 5 1 -0.000085274 -0.000000361 0.000027194 6 1 -0.000085030 0.000000287 0.000027067 7 6 -0.001543677 -0.000005844 0.000672203 8 1 -0.000074240 0.000011360 0.000081847 9 1 -0.000121800 -0.000008072 0.000000084 10 6 -0.001546307 0.000006302 0.000674159 11 1 -0.000075061 -0.000010988 0.000081727 12 1 -0.000122247 0.000007902 0.000000874 13 1 -0.000215548 -0.000000087 0.000107461 14 1 -0.000215798 0.000000114 0.000107514 15 6 0.002631623 -0.000001680 -0.001589980 16 1 0.000263405 -0.000003755 -0.000163829 17 6 0.002631510 0.000001004 -0.001589290 18 1 0.000263387 0.000003646 -0.000163719 19 8 0.001929319 0.000068524 -0.001022521 20 8 0.001929321 -0.000068144 -0.001021145 21 6 0.000543726 0.000000362 0.000911742 22 1 0.000095064 0.000000016 0.000296484 23 1 -0.000171404 0.000000078 0.000045098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631623 RMS 0.000829911 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 = 0.000000077 at pt 68 Maximum DWI gradient std dev = 0.006423885 at pt 72 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.37354 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901587 -0.732574 1.460723 2 6 0 -1.490367 -1.428151 0.478145 3 6 0 -1.489747 1.428094 0.478777 4 6 0 -0.901191 0.731836 1.461003 5 1 0 -0.382748 -1.251383 2.262896 6 1 0 -0.381956 1.250062 2.263297 7 6 0 -2.239438 -0.779619 -0.662321 8 1 0 -1.832602 -1.155076 -1.611728 9 1 0 -3.276002 -1.146370 -0.644031 10 6 0 -2.239515 0.780379 -0.661694 11 1 0 -1.833425 1.156619 -1.611107 12 1 0 -3.276103 1.147027 -0.642340 13 1 0 -1.455433 2.516332 0.481993 14 1 0 -1.456592 -2.516407 0.480940 15 6 0 1.098374 0.665552 -1.180557 16 1 0 0.600908 1.394597 -1.798527 17 6 0 1.098356 -0.665553 -1.180548 18 1 0 0.600874 -1.394594 -1.798510 19 8 0 1.871268 1.145827 -0.130176 20 8 0 1.871218 -1.145836 -0.130151 21 6 0 2.611807 -0.000016 0.278039 22 1 0 3.593800 -0.000043 -0.229904 23 1 0 2.728097 -0.000008 1.363723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340130 0.000000 3 C 2.445125 2.856245 0.000000 4 C 1.464410 2.445134 1.340127 0.000000 5 H 1.087124 2.107938 3.404134 2.201130 0.000000 6 H 2.201133 3.404139 2.107940 1.087124 2.501445 7 C 2.509855 1.510749 2.595793 2.929830 3.496677 8 H 3.238093 2.135243 3.340737 3.724196 4.138123 9 H 3.199853 2.127715 3.328554 3.687621 4.102703 10 C 2.929800 2.595777 1.510749 2.509843 4.016077 11 H 3.724716 3.341212 2.135281 3.238419 4.786527 12 H 3.687018 3.328045 2.127668 3.199476 4.750187 13 H 3.438029 3.944639 1.088783 2.109519 4.303248 14 H 2.109517 1.088784 3.944641 3.438033 2.434911 15 C 3.595964 3.719739 3.167527 3.313683 4.210194 16 H 4.171937 4.186236 3.091613 3.649670 4.946105 17 C 3.313695 3.167696 3.719542 3.595646 3.793965 18 H 3.649419 3.091532 4.186203 4.171610 4.181272 19 O 3.707840 4.277383 3.427378 3.223316 4.068661 20 O 3.223370 3.427824 4.276914 3.707246 3.289099 21 C 3.778800 4.348269 4.347705 3.778382 3.804332 22 H 4.858325 5.328187 5.327687 4.857958 4.857246 23 H 3.704142 4.540845 4.540133 3.703619 3.471572 6 7 8 9 10 6 H 0.000000 7 C 4.016103 0.000000 8 H 4.785904 1.099026 0.000000 9 H 4.750889 1.099684 1.737791 0.000000 10 C 3.496671 1.559998 2.194112 2.187916 0.000000 11 H 4.138417 2.194097 2.311695 2.884445 1.099022 12 H 4.102370 2.187930 2.884976 2.293398 1.099691 13 H 2.434920 3.575949 4.243248 4.242380 2.221787 14 H 4.303246 2.221785 2.524651 2.540239 3.575944 15 C 3.793831 3.673974 3.477242 4.765090 3.379927 16 H 4.181546 3.753098 3.529546 4.777008 3.120521 17 C 4.209628 3.379710 3.002676 4.433287 3.674413 18 H 4.945546 3.120336 2.452358 4.052728 3.753753 19 O 3.288859 4.570386 4.605193 5.657968 4.161082 20 O 4.067641 4.161107 3.989165 5.172808 4.570664 21 C 3.803493 5.002664 4.965698 6.068825 5.002744 22 H 4.856484 5.900965 5.717462 6.977087 5.901107 23 H 3.470495 5.421167 5.566638 6.433850 5.421115 11 12 13 14 15 11 H 0.000000 12 H 1.737792 0.000000 13 H 2.524433 2.540465 0.000000 14 H 4.243794 4.241831 5.032739 0.000000 15 C 3.003659 4.433683 3.565303 4.406051 0.000000 16 H 2.453107 4.053304 3.269189 4.972447 1.077436 17 C 3.478653 4.765606 4.405708 3.565664 1.331105 18 H 3.531235 4.777815 4.972366 3.269177 2.207617 19 O 3.989739 5.172789 3.649653 4.985987 1.389722 20 O 4.606398 5.658133 4.985257 3.650508 2.231987 21 C 4.966565 6.068797 4.787071 4.788033 2.204759 22 H 5.718422 6.977208 5.686271 5.687164 2.752073 23 H 5.567304 6.433537 4.960981 4.962176 3.093917 16 17 18 19 20 16 H 0.000000 17 C 2.207617 0.000000 18 H 2.789191 1.077435 0.000000 19 O 2.111657 2.231988 3.294082 0.000000 20 O 3.294081 1.389720 2.111652 2.291663 0.000000 21 C 3.209485 2.204756 3.209479 1.424077 1.424077 22 H 3.655544 2.752066 3.655530 2.071251 2.071251 23 H 4.058286 3.093917 4.058283 2.068533 2.068531 21 22 23 21 C 0.000000 22 H 1.105583 0.000000 23 H 1.091894 1.813584 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8176727 0.8456064 0.8046489 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 623.5781444335 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= -0.000394 0.000000 0.000374 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.520978361 A.U. after 9 cycles NFock= 9 Conv=0.74D-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=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.69D-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= 1.46D-02 4.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.65D-07 5.64D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-10 1.82D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-13 4.70D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.11D-17 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.001040531 -0.000018115 0.000346911 2 6 -0.001731488 -0.000038146 0.000804574 3 6 -0.001729651 0.000038092 0.000804110 4 6 -0.001038982 0.000017539 0.000346198 5 1 -0.000082977 -0.000000182 0.000027500 6 1 -0.000082682 0.000000109 0.000027344 7 6 -0.001433441 -0.000004883 0.000625154 8 1 -0.000077187 0.000009400 0.000072304 9 1 -0.000114118 -0.000006915 0.000008730 10 6 -0.001436562 0.000005308 0.000627490 11 1 -0.000078158 -0.000008969 0.000072188 12 1 -0.000114629 0.000006682 0.000009668 13 1 -0.000186254 0.000000039 0.000091506 14 1 -0.000186547 -0.000000013 0.000091591 15 6 0.002412764 -0.000000929 -0.001441717 16 1 0.000244294 -0.000003734 -0.000149625 17 6 0.002412711 0.000000250 -0.001441077 18 1 0.000244286 0.000003624 -0.000149525 19 8 0.001802371 0.000062350 -0.000954156 20 8 0.001802416 -0.000061975 -0.000952821 21 6 0.000495659 0.000000370 0.000825588 22 1 0.000078909 0.000000020 0.000276524 23 1 -0.000160202 0.000000077 0.000031542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412764 RMS 0.000762007 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 = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.007153415 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.63913 # 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 -0.908204 -0.732680 1.462989 2 6 0 -1.501016 -1.428374 0.483037 3 6 0 -1.500384 1.428317 0.483665 4 6 0 -0.907797 0.731939 1.463264 5 1 0 -0.389069 -1.251417 2.265046 6 1 0 -0.388251 1.250090 2.265433 7 6 0 -2.248396 -0.779623 -0.658391 8 1 0 -1.838399 -1.154518 -1.606704 9 1 0 -3.284777 -1.146967 -0.643048 10 6 0 -2.248495 0.780386 -0.657749 11 1 0 -1.839307 1.156095 -1.606084 12 1 0 -3.284913 1.147600 -0.641278 13 1 0 -1.468871 2.516622 0.488523 14 1 0 -1.470055 -2.516697 0.487478 15 6 0 1.113366 0.665506 -1.189543 16 1 0 0.618664 1.394550 -1.809871 17 6 0 1.113347 -0.665512 -1.189530 18 1 0 0.618631 -1.394555 -1.809846 19 8 0 1.879690 1.146190 -0.134665 20 8 0 1.879640 -1.146197 -0.134632 21 6 0 2.614747 -0.000014 0.283111 22 1 0 3.603490 -0.000041 -0.211448 23 1 0 2.716786 -0.000002 1.370305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340045 0.000000 3 C 2.445335 2.856691 0.000000 4 C 1.464619 2.445343 1.340043 0.000000 5 H 1.087145 2.107912 3.404308 2.201280 0.000000 6 H 2.201283 3.404314 2.107914 1.087145 2.501507 7 C 2.509695 1.510732 2.595923 2.929751 3.496593 8 H 3.235155 2.134442 3.339901 3.721484 4.135262 9 H 3.202362 2.128159 3.329509 3.690104 4.105246 10 C 2.929723 2.595908 1.510732 2.509684 4.016020 11 H 3.722047 3.340412 2.134485 3.235509 4.783822 12 H 3.689463 3.328966 2.128108 3.201961 4.752674 13 H 3.438299 3.945131 1.088772 2.109507 4.303502 14 H 2.109506 1.088773 3.945133 3.438303 2.434997 15 C 3.616296 3.743909 3.195809 3.335700 4.226830 16 H 4.191426 4.209438 3.122789 3.671859 4.962018 17 C 3.335722 3.195987 3.743700 3.615966 3.812431 18 H 3.671614 3.122716 4.209397 4.191086 4.200082 19 O 3.722231 4.294078 3.447727 3.239609 4.080980 20 O 3.239671 3.448185 4.293597 3.721622 3.304023 21 C 3.786832 4.361157 4.360579 3.786401 3.810117 22 H 4.867842 5.345879 5.345364 4.867460 4.862046 23 H 3.699454 4.540633 4.539906 3.698916 3.465969 6 7 8 9 10 6 H 0.000000 7 C 4.016045 0.000000 8 H 4.783149 1.099064 0.000000 9 H 4.753420 1.099665 1.738016 0.000000 10 C 3.496587 1.560009 2.193752 2.188330 0.000000 11 H 4.135583 2.193737 2.310614 2.884600 1.099060 12 H 4.104890 2.188345 2.885169 2.294568 1.099673 13 H 2.435006 3.576074 4.243089 4.242623 2.221771 14 H 4.303500 2.221769 2.525235 2.539186 3.576069 15 C 3.812277 3.697562 3.492768 4.788254 3.405600 16 H 4.200340 3.777958 3.546292 4.801837 3.150426 17 C 4.226239 3.405355 3.020922 4.458020 3.698025 18 H 4.961437 3.150211 2.477071 4.081582 3.778638 19 O 3.303759 4.585208 4.613496 5.673512 4.177241 20 O 4.079931 4.177245 3.998860 5.189383 4.585507 21 C 3.809247 5.014417 4.973409 6.080926 5.014515 22 H 4.861252 5.920479 5.735304 6.996423 5.920640 23 H 3.464858 5.420004 5.562841 6.433341 5.419965 11 12 13 14 15 11 H 0.000000 12 H 1.738016 0.000000 13 H 2.525002 2.539425 0.000000 14 H 4.243673 4.242037 5.033320 0.000000 15 C 3.021996 4.458460 3.593116 4.428643 0.000000 16 H 2.477904 4.082218 3.301434 4.993838 1.077517 17 C 3.494272 4.788804 4.428283 3.593496 1.331018 18 H 3.548069 4.802682 4.993743 3.301440 2.207576 19 O 3.999514 5.189392 3.671418 5.002459 1.389632 20 O 4.614790 5.673694 5.001709 3.672295 2.232102 21 C 4.974359 6.080913 4.801207 4.802194 2.205849 22 H 5.736349 6.996566 5.705471 5.706392 2.756871 23 H 5.563581 6.433028 4.962929 4.964149 3.093005 16 17 18 19 20 16 H 0.000000 17 C 2.207576 0.000000 18 H 2.789105 1.077516 0.000000 19 O 2.111442 2.232103 3.294221 0.000000 20 O 3.294220 1.389630 2.111437 2.292387 0.000000 21 C 3.210877 2.205847 3.210871 1.424299 1.424299 22 H 3.661834 2.756865 3.661820 2.071528 2.071529 23 H 4.057144 3.093004 4.057141 2.068676 2.068674 21 22 23 21 C 0.000000 22 H 1.105532 0.000000 23 H 1.091972 1.813336 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8138157 0.8384127 0.7987587 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 622.4442518686 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= -0.000401 0.000000 0.000376 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.521457187 A.U. after 9 cycles NFock= 9 Conv=0.69D-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=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.69D-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= 1.46D-02 4.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.63D-07 5.63D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.55D-10 1.77D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-13 4.77D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.21D-17 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000998919 -0.000014274 0.000345006 2 6 -0.001548011 -0.000029973 0.000710156 3 6 -0.001545882 0.000029917 0.000709500 4 6 -0.000997080 0.000013729 0.000344128 5 1 -0.000080101 -0.000000055 0.000027445 6 1 -0.000079748 -0.000000017 0.000027253 7 6 -0.001325957 -0.000003956 0.000578900 8 1 -0.000077991 0.000007750 0.000063930 9 1 -0.000106406 -0.000005872 0.000014793 10 6 -0.001329638 0.000004357 0.000581654 11 1 -0.000079132 -0.000007253 0.000063816 12 1 -0.000106992 0.000005573 0.000015897 13 1 -0.000161612 0.000000176 0.000078241 14 1 -0.000161958 -0.000000148 0.000078363 15 6 0.002212484 -0.000000332 -0.001308186 16 1 0.000226358 -0.000003696 -0.000136474 17 6 0.002212493 -0.000000359 -0.001307593 18 1 0.000226361 0.000003584 -0.000136382 19 8 0.001677174 0.000055649 -0.000885252 20 8 0.001677283 -0.000055281 -0.000883959 21 6 0.000451523 0.000000382 0.000743091 22 1 0.000064129 0.000000025 0.000256247 23 1 -0.000148379 0.000000076 0.000019424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212493 RMS 0.000699322 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 = 0.000000074 at pt 68 Maximum DWI gradient std dev = 0.007897017 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.90473 # 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 -0.915112 -0.732776 1.465425 2 6 0 -1.511418 -1.428568 0.487762 3 6 0 -1.510769 1.428511 0.488385 4 6 0 -0.914691 0.732031 1.465693 5 1 0 -0.395702 -1.251443 2.267376 6 1 0 -0.394851 1.250110 2.267746 7 6 0 -2.257427 -0.779628 -0.654431 8 1 0 -1.844725 -1.154013 -1.601812 9 1 0 -3.293634 -1.147509 -0.641567 10 6 0 -2.257555 0.780394 -0.653768 11 1 0 -1.845742 1.155632 -1.601193 12 1 0 -3.293813 1.148111 -0.639696 13 1 0 -1.481635 2.516865 0.494639 14 1 0 -1.482851 -2.516940 0.493606 15 6 0 1.128366 0.665464 -1.198447 16 1 0 0.636576 1.394511 -1.821213 17 6 0 1.128348 -0.665475 -1.198430 18 1 0 0.636545 -1.394525 -1.821180 19 8 0 1.888219 1.146551 -0.139200 20 8 0 1.888170 -1.146556 -0.139161 21 6 0 2.617660 -0.000011 0.288074 22 1 0 3.612980 -0.000040 -0.192983 23 1 0 2.705395 0.000004 1.376596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339974 0.000000 3 C 2.445521 2.857078 0.000000 4 C 1.464807 2.445530 1.339972 0.000000 5 H 1.087165 2.107895 3.404459 2.201412 0.000000 6 H 2.201415 3.404464 2.107896 1.087165 2.501553 7 C 2.509540 1.510714 2.596036 2.929672 3.496510 8 H 3.232579 2.133728 3.339143 3.719101 4.132769 9 H 3.204494 2.128538 3.330357 3.692233 4.107403 10 C 2.929644 2.596021 1.510714 2.509529 4.015961 11 H 3.719718 3.339700 2.133777 3.232968 4.781470 12 H 3.691543 3.329770 2.128483 3.204061 4.754785 13 H 3.438537 3.945550 1.088762 2.109503 4.303719 14 H 2.109502 1.088763 3.945552 3.438542 2.435084 15 C 3.636907 3.767854 3.223767 3.357999 4.243730 16 H 4.211303 4.232613 3.153805 3.694464 4.978276 17 C 3.358032 3.223959 3.767632 3.636561 3.831174 18 H 3.694228 3.153746 4.232561 4.210950 4.219276 19 O 3.737025 4.310667 3.467922 3.256350 4.093688 20 O 3.256425 3.468395 4.310170 3.736399 3.319412 21 C 3.795206 4.373778 4.373183 3.794757 3.816291 22 H 4.877585 5.363167 5.362632 4.877185 4.867125 23 H 3.694987 4.540083 4.539338 3.694431 3.460696 6 7 8 9 10 6 H 0.000000 7 C 4.015986 0.000000 8 H 4.780734 1.099099 0.000000 9 H 4.755588 1.099648 1.738232 0.000000 10 C 3.496504 1.560023 2.193433 2.188703 0.000000 11 H 4.133122 2.193417 2.309645 2.884742 1.099094 12 H 4.107019 2.188719 2.885359 2.295621 1.099657 13 H 2.435093 3.576182 4.242909 4.242869 2.221760 14 H 4.303717 2.221757 2.525728 2.538285 3.576177 15 C 3.830991 3.721269 3.508913 4.811556 3.431376 16 H 4.219512 3.803093 3.563701 4.827006 3.180576 17 C 4.243109 3.431098 3.039827 4.482898 3.721764 18 H 4.977668 3.180326 2.502533 4.110816 3.803805 19 O 3.319115 4.600219 4.622413 5.689173 4.193601 20 O 4.092602 4.193580 4.009229 5.206103 4.600543 21 C 3.815381 5.026191 4.981594 6.092978 5.026313 22 H 4.866289 5.939897 5.753521 7.015642 5.940082 23 H 3.459543 5.418717 5.559340 6.432582 5.418695 11 12 13 14 15 11 H 0.000000 12 H 1.738231 0.000000 13 H 2.525478 2.538541 0.000000 14 H 4.243543 4.242234 5.033804 0.000000 15 C 3.041017 4.483394 3.620267 4.450752 0.000000 16 H 2.503473 4.111528 3.333117 5.014958 1.077592 17 C 3.510535 4.812150 4.450368 3.620672 1.330939 18 H 3.565591 4.827900 5.014845 3.333149 2.207541 19 O 4.009984 5.206146 3.692618 5.018538 1.389541 20 O 4.623819 5.689375 5.017763 3.693526 2.232220 21 C 4.982650 6.092985 4.814723 4.815742 2.206943 22 H 5.754674 7.015811 5.723874 5.724830 2.761731 23 H 5.560175 6.432269 4.964238 4.965489 3.092038 16 17 18 19 20 16 H 0.000000 17 C 2.207541 0.000000 18 H 2.789036 1.077591 0.000000 19 O 2.111223 2.232221 3.294360 0.000000 20 O 3.294360 1.389539 2.111218 2.293107 0.000000 21 C 3.212238 2.206941 3.212232 1.424518 1.424518 22 H 3.668090 2.761725 3.668076 2.071802 2.071802 23 H 4.055939 3.092038 4.055936 2.068812 2.068810 21 22 23 21 C 0.000000 22 H 1.105475 0.000000 23 H 1.092052 1.813088 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8100044 0.8312641 0.7928864 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 621.3167705495 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= 9.97D-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= -0.000406 0.000000 0.000375 Rot= 1.000000 0.000000 0.000083 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.521896009 A.U. after 9 cycles NFock= 9 Conv=0.64D-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=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.69D-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= 1.46D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-07 5.62D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-10 1.72D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-13 4.81D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.30D-17 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -0.000951545 -0.000011289 0.000338476 2 6 -0.001388718 -0.000023857 0.000630176 3 6 -0.001386254 0.000023803 0.000629304 4 6 -0.000949369 0.000010769 0.000337402 5 1 -0.000076756 0.000000033 0.000027064 6 1 -0.000076335 -0.000000104 0.000026830 7 6 -0.001222346 -0.000003144 0.000533878 8 1 -0.000076942 0.000006372 0.000056639 9 1 -0.000098759 -0.000004953 0.000018653 10 6 -0.001226673 0.000003531 0.000537097 11 1 -0.000078271 -0.000005800 0.000056525 12 1 -0.000099429 0.000004580 0.000019946 13 1 -0.000141061 0.000000279 0.000067350 14 1 -0.000141468 -0.000000249 0.000067514 15 6 0.002028850 0.000000042 -0.001187557 16 1 0.000209730 -0.000003711 -0.000124426 17 6 0.002028915 -0.000000757 -0.001187001 18 1 0.000209747 0.000003597 -0.000124342 19 8 0.001555235 0.000048796 -0.000817275 20 8 0.001555425 -0.000048438 -0.000816020 21 6 0.000411394 0.000000395 0.000664928 22 1 0.000050864 0.000000031 0.000236035 23 1 -0.000136232 0.000000075 0.000008802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028915 RMS 0.000641435 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 = 0.000000071 at pt 69 Maximum DWI gradient std dev = 0.008639727 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.17032 # 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 -0.922274 -0.732863 1.468013 2 6 0 -1.521617 -1.428738 0.492353 3 6 0 -1.520948 1.428681 0.492967 4 6 0 -0.921834 0.732114 1.468272 5 1 0 -0.402616 -1.251464 2.269874 6 1 0 -0.401722 1.250123 2.270220 7 6 0 -2.266506 -0.779634 -0.650453 8 1 0 -1.851477 -1.153554 -1.597038 9 1 0 -3.302548 -1.148002 -0.639689 10 6 0 -2.266671 0.780403 -0.649764 11 1 0 -1.852631 1.155227 -1.596419 12 1 0 -3.302783 1.148561 -0.637689 13 1 0 -1.493842 2.517070 0.500413 14 1 0 -1.495099 -2.517145 0.499397 15 6 0 1.143380 0.665426 -1.207276 16 1 0 0.654648 1.394479 -1.832555 17 6 0 1.143362 -0.665442 -1.207255 18 1 0 0.654619 -1.394503 -1.832514 19 8 0 1.896831 1.146905 -0.143764 20 8 0 1.896784 -1.146908 -0.143717 21 6 0 2.620552 -0.000008 0.292904 22 1 0 3.622240 -0.000037 -0.174604 23 1 0 2.694003 0.000011 1.382565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339913 0.000000 3 C 2.445689 2.857418 0.000000 4 C 1.464977 2.445698 1.339911 0.000000 5 H 1.087185 2.107883 3.404590 2.201530 0.000000 6 H 2.201532 3.404596 2.107884 1.087185 2.501587 7 C 2.509392 1.510696 2.596136 2.929594 3.496430 8 H 3.230315 2.133093 3.338458 3.717002 4.130592 9 H 3.206314 2.128860 3.331111 3.694067 4.109241 10 C 2.929566 2.596120 1.510696 2.509382 4.015902 11 H 3.717686 3.339073 2.133149 3.230749 4.779426 12 H 3.693313 3.330468 2.128799 3.205841 4.756575 13 H 3.438750 3.945913 1.088752 2.109505 4.303906 14 H 2.109504 1.088753 3.945915 3.438755 2.435171 15 C 3.657774 3.791631 3.251465 3.380549 4.260885 16 H 4.231550 4.255805 3.184720 3.717457 4.994871 17 C 3.380600 3.251676 3.791392 3.657409 3.850181 18 H 3.717235 3.184679 4.255739 4.231181 4.238843 19 O 3.752160 4.327166 3.487985 3.273467 4.106735 20 O 3.273560 3.488478 4.326652 3.751512 3.335205 21 C 3.803889 4.386184 4.385567 3.803419 3.822838 22 H 4.887518 5.380082 5.379523 4.887095 4.872474 23 H 3.690781 4.539301 4.538534 3.690203 3.455800 6 7 8 9 10 6 H 0.000000 7 C 4.015927 0.000000 8 H 4.778612 1.099130 0.000000 9 H 4.757454 1.099633 1.738434 0.000000 10 C 3.496424 1.560037 2.193149 2.189039 0.000000 11 H 4.130985 2.193132 2.308781 2.884866 1.099125 12 H 4.108820 2.189057 2.885545 2.296564 1.099643 13 H 2.435179 3.576277 4.242720 4.243111 2.221752 14 H 4.303905 2.221749 2.526148 2.537507 3.576272 15 C 3.849960 3.745073 3.525588 4.834971 3.457236 16 H 4.239047 3.828482 3.581704 4.852477 3.210948 17 C 4.260224 3.456916 3.059288 4.507894 3.745609 18 H 4.994230 3.210654 2.528641 4.140382 3.829236 19 O 3.334864 4.615373 4.631839 5.704918 4.210120 20 O 4.105604 4.210066 4.020155 5.222934 4.615730 21 C 3.821877 5.037964 4.990150 6.104976 5.038116 22 H 4.871585 5.959156 5.771958 7.034686 5.959374 23 H 3.454595 5.417348 5.556090 6.431646 5.417348 11 12 13 14 15 11 H 0.000000 12 H 1.738432 0.000000 13 H 2.525876 2.537785 0.000000 14 H 4.243416 4.242415 5.034214 0.000000 15 C 3.060624 4.508460 3.646879 4.472478 0.000000 16 H 2.529713 4.141188 3.364366 5.035892 1.077660 17 C 3.527358 4.835620 4.472064 3.647319 1.330867 18 H 3.583736 4.853433 5.035755 3.364434 2.207513 19 O 4.021038 5.223021 3.713352 5.034293 1.389450 20 O 4.633387 5.705145 5.033486 3.714299 2.232337 21 C 4.991340 6.105007 4.827730 4.828789 2.208026 22 H 5.773249 7.034889 5.741583 5.742583 2.766586 23 H 5.557045 6.431332 4.965060 4.966350 3.091033 16 17 18 19 20 16 H 0.000000 17 C 2.207513 0.000000 18 H 2.788981 1.077659 0.000000 19 O 2.111002 2.232338 3.294499 0.000000 20 O 3.294499 1.389448 2.110997 2.293813 0.000000 21 C 3.213557 2.208024 3.213551 1.424732 1.424731 22 H 3.674245 2.766580 3.674231 2.072067 2.072068 23 H 4.054689 3.091032 4.054687 2.068944 2.068942 21 22 23 21 C 0.000000 22 H 1.105415 0.000000 23 H 1.092133 1.812843 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062378 0.8241661 0.7870366 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 620.1964323223 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= -0.000410 0.000000 0.000373 Rot= 1.000000 0.000000 0.000081 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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= 8161752 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.522297988 A.U. after 9 cycles NFock= 9 Conv=0.60D-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=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.69D-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= 1.45D-02 4.12D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.60D-07 5.61D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-10 1.56D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-13 4.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.36D-17 1.55D-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 -0.000900085 -0.000008973 0.000328188 2 6 -0.001249848 -0.000019201 0.000562242 3 6 -0.001247006 0.000019152 0.000561130 4 6 -0.000897521 0.000008475 0.000326882 5 1 -0.000073047 0.000000090 0.000026409 6 1 -0.000072547 -0.000000161 0.000026126 7 6 -0.001123403 -0.000002511 0.000490461 8 1 -0.000074330 0.000005235 0.000050318 9 1 -0.000091253 -0.000004167 0.000020722 10 6 -0.001128477 0.000002888 0.000494200 11 1 -0.000075872 -0.000004578 0.000050203 12 1 -0.000092022 0.000003714 0.000022227 13 1 -0.000123959 0.000000340 0.000058463 14 1 -0.000124435 -0.000000307 0.000058673 15 6 0.001859816 0.000000227 -0.001078045 16 1 0.000194312 -0.000003794 -0.000113386 17 6 0.001859929 -0.000000973 -0.001077515 18 1 0.000194346 0.000003677 -0.000113309 19 8 0.001437429 0.000042063 -0.000751215 20 8 0.001437713 -0.000041717 -0.000749996 21 6 0.000375127 0.000000411 0.000591414 22 1 0.000039154 0.000000037 0.000216166 23 1 -0.000124020 0.000000074 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859929 RMS 0.000587845 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 = 0.000000065 at pt 69 Maximum DWI gradient std dev = 0.009371725 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.43592 # 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 -0.929654 -0.732942 1.470737 2 6 0 -1.531658 -1.428889 0.496840 3 6 0 -1.530963 1.428831 0.497444 4 6 0 -0.929191 0.732189 1.470984 5 1 0 -0.409781 -1.251479 2.272526 6 1 0 -0.408832 1.250132 2.272841 7 6 0 -2.275612 -0.779639 -0.646470 8 1 0 -1.858554 -1.153134 -1.592364 9 1 0 -3.311498 -1.148452 -0.637508 10 6 0 -2.275823 0.780413 -0.645748 11 1 0 -1.859883 1.154874 -1.591744 12 1 0 -3.311803 1.148957 -0.635345 13 1 0 -1.505602 2.517245 0.505914 14 1 0 -1.506911 -2.517321 0.504922 15 6 0 1.158411 0.665390 -1.216037 16 1 0 0.672884 1.394452 -1.843903 17 6 0 1.158395 -0.665412 -1.216012 18 1 0 0.672859 -1.394488 -1.843854 19 8 0 1.905507 1.147250 -0.148339 20 8 0 1.905462 -1.147250 -0.148286 21 6 0 2.623430 -0.000004 0.297581 22 1 0 3.631251 -0.000034 -0.156399 23 1 0 2.682684 0.000019 1.388188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339861 0.000000 3 C 2.445841 2.857720 0.000000 4 C 1.465132 2.445850 1.339859 0.000000 5 H 1.087204 2.107876 3.404707 2.201635 0.000000 6 H 2.201638 3.404713 2.107878 1.087204 2.501611 7 C 2.509253 1.510678 2.596225 2.929520 3.496354 8 H 3.228313 2.132527 3.337837 3.715139 4.128678 9 H 3.207885 2.129136 3.331788 3.695665 4.110823 10 C 2.929492 2.596209 1.510678 2.509242 4.015846 11 H 3.715907 3.338524 2.132591 3.228800 4.777647 12 H 3.694829 3.331073 2.129068 3.207360 4.758102 13 H 3.438942 3.946231 1.088742 2.109511 4.304071 14 H 2.109510 1.088743 3.946233 3.438946 2.435256 15 C 3.678873 3.815289 3.278963 3.403326 4.278281 16 H 4.252150 4.279058 3.215591 3.740817 5.011796 17 C 3.403400 3.279198 3.815027 3.678485 3.869437 18 H 3.740616 3.215576 4.278976 4.251761 4.258772 19 O 3.767582 4.343599 3.507941 3.290896 4.120079 20 O 3.291014 3.508462 4.343062 3.766907 3.351350 21 C 3.812860 4.398428 4.397783 3.812361 3.829748 22 H 4.897611 5.396664 5.396075 4.897159 4.878088 23 H 3.686873 4.538387 4.537594 3.686268 3.451325 6 7 8 9 10 6 H 0.000000 7 C 4.015870 0.000000 8 H 4.776734 1.099159 0.000000 9 H 4.759076 1.099620 1.738625 0.000000 10 C 3.496348 1.560052 2.192897 2.189340 0.000000 11 H 4.129121 2.192878 2.308009 2.884972 1.099153 12 H 4.110355 2.189361 2.885730 2.297411 1.099630 13 H 2.435264 3.576360 4.242527 4.243349 2.221745 14 H 4.304069 2.221743 2.526512 2.536825 3.576355 15 C 3.869167 3.768956 3.542702 4.858478 3.483163 16 H 4.258934 3.854108 3.600229 4.878222 3.241526 17 C 4.277570 3.482790 3.079204 4.532983 3.769544 18 H 5.011113 3.241180 2.555299 4.170240 3.854916 19 O 3.350950 4.630636 4.641674 5.720724 4.226761 20 O 4.118890 4.226666 4.031528 5.239849 4.631037 21 C 3.828721 5.049720 4.998978 6.116919 5.049911 22 H 4.877131 5.978209 5.790475 7.053517 5.978469 23 H 3.450053 5.415939 5.553044 6.430603 5.415967 11 12 13 14 15 11 H 0.000000 12 H 1.738622 0.000000 13 H 2.526210 2.537133 0.000000 14 H 4.243302 4.242574 5.034566 0.000000 15 C 3.080722 4.533636 3.673071 4.493917 0.000000 16 H 2.556538 4.171164 3.395306 5.056723 1.077722 17 C 3.544661 4.859195 4.493464 3.673558 1.330802 18 H 3.602442 4.879256 5.056556 3.395423 2.207490 19 O 4.032572 5.239991 3.733712 5.049794 1.389360 20 O 4.643401 5.720983 5.048947 3.734710 2.232452 21 C 5.000339 6.116981 4.840336 4.841445 2.209088 22 H 5.791941 7.053763 5.758699 5.759756 2.771382 23 H 5.554152 6.430289 4.965539 4.966876 3.090003 16 17 18 19 20 16 H 0.000000 17 C 2.207490 0.000000 18 H 2.788941 1.077721 0.000000 19 O 2.110783 2.232453 3.294635 0.000000 20 O 3.294635 1.389358 2.110779 2.294500 0.000000 21 C 3.214824 2.209085 3.214818 1.424939 1.424938 22 H 3.680244 2.771376 3.680230 2.072322 2.072322 23 H 4.053413 3.090002 4.053411 2.069072 2.069070 21 22 23 21 C 0.000000 22 H 1.105352 0.000000 23 H 1.092216 1.812603 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8025163 0.8171221 0.7812124 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 619.0837168073 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= -0.000413 0.000000 0.000369 Rot= 1.000000 0.000000 0.000078 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.522665884 A.U. after 9 cycles NFock= 9 Conv=0.58D-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=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.69D-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= 1.45D-02 4.04D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-07 5.61D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-10 1.63D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-13 4.31D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.39D-17 1.56D-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 -0.000846120 -0.000007160 0.000315119 2 6 -0.001127490 -0.000015551 0.000503818 3 6 -0.001124211 0.000015509 0.000502434 4 6 -0.000843107 0.000006680 0.000313539 5 1 -0.000069077 0.000000123 0.000025538 6 1 -0.000068487 -0.000000192 0.000025198 7 6 -0.001029462 -0.000002067 0.000448899 8 1 -0.000070548 0.000004311 0.000044836 9 1 -0.000083948 -0.000003523 0.000021420 10 6 -0.001035407 0.000002441 0.000453235 11 1 -0.000072339 -0.000003553 0.000044718 12 1 -0.000084834 0.000002979 0.000023168 13 1 -0.000109607 0.000000363 0.000051168 14 1 -0.000110164 -0.000000326 0.000051431 15 6 0.001703345 0.000000298 -0.000977952 16 1 0.000179834 -0.000003924 -0.000103140 17 6 0.001703500 -0.000001087 -0.000977441 18 1 0.000179888 0.000003803 -0.000103069 19 8 0.001324202 0.000035651 -0.000687699 20 8 0.001324591 -0.000035318 -0.000686505 21 6 0.000342450 0.000000429 0.000522608 22 1 0.000028951 0.000000043 0.000196843 23 1 -0.000111960 0.000000074 -0.000008165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703500 RMS 0.000538021 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 = 0.000000057 at pt 46 Maximum DWI gradient std dev = 0.010091386 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.70152 # 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 -0.937227 -0.733015 1.473584 2 6 0 -1.541578 -1.429024 0.501248 3 6 0 -1.540850 1.428966 0.501837 4 6 0 -0.936733 0.732258 1.473815 5 1 0 -0.417177 -1.251492 2.275321 6 1 0 -0.416156 1.250137 2.275596 7 6 0 -2.284728 -0.779645 -0.642489 8 1 0 -1.865871 -1.152746 -1.587774 9 1 0 -3.320467 -1.148871 -0.635108 10 6 0 -2.285000 0.780423 -0.641724 11 1 0 -1.867421 1.154571 -1.587152 12 1 0 -3.320861 1.149304 -0.632737 13 1 0 -1.517006 2.517398 0.511200 14 1 0 -1.518382 -2.517474 0.510240 15 6 0 1.173464 0.665356 -1.224735 16 1 0 0.691281 1.394430 -1.855256 17 6 0 1.173450 -0.665386 -1.224705 18 1 0 0.691263 -1.394480 -1.855199 19 8 0 1.914233 1.147582 -0.152916 20 8 0 1.914191 -1.147581 -0.152854 21 6 0 2.626304 0.000000 0.302086 22 1 0 3.640007 -0.000030 -0.138443 23 1 0 2.671505 0.000027 1.393448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339816 0.000000 3 C 2.445980 2.857990 0.000000 4 C 1.465273 2.445989 1.339814 0.000000 5 H 1.087223 2.107874 3.404812 2.201730 0.000000 6 H 2.201733 3.404818 2.107875 1.087222 2.501629 7 C 2.509124 1.510662 2.596305 2.929451 3.496285 8 H 3.226525 2.132019 3.337267 3.713470 4.126980 9 H 3.209260 2.129374 3.332405 3.697078 4.112204 10 C 2.929422 2.596289 1.510662 2.509113 4.015793 11 H 3.714344 3.338046 2.132093 3.227081 4.776092 12 H 3.696137 3.331598 2.129297 3.208669 4.759413 13 H 3.439115 3.946511 1.088733 2.109519 4.304217 14 H 2.109518 1.088734 3.946513 3.439120 2.435338 15 C 3.700187 3.838867 3.306306 3.426307 4.295910 16 H 4.273083 4.302402 3.246459 3.764520 5.029041 17 C 3.426411 3.306574 3.838579 3.699769 3.888932 18 H 3.764347 3.246477 4.302302 4.272671 4.279051 19 O 3.783248 4.359984 3.527815 3.308588 4.133686 20 O 3.308738 3.528370 4.359418 3.782540 3.367804 21 C 3.822103 4.410558 4.409878 3.821569 3.837013 22 H 4.907847 5.412952 5.412326 4.907358 4.883969 23 H 3.683302 4.537430 4.536604 3.682662 3.447311 6 7 8 9 10 6 H 0.000000 7 C 4.015819 0.000000 8 H 4.775054 1.099185 0.000000 9 H 4.760510 1.099607 1.738803 0.000000 10 C 3.496279 1.560067 2.192674 2.189614 0.000000 11 H 4.127485 2.192652 2.307318 2.885060 1.099178 12 H 4.111676 2.189637 2.885919 2.298176 1.099619 13 H 2.435347 3.576435 4.242329 4.243586 2.221741 14 H 4.304216 2.221738 2.526834 2.536219 3.576429 15 C 3.888596 3.792906 3.560176 4.882059 3.509148 16 H 4.279156 3.879953 3.619210 4.904209 3.272295 17 C 4.295135 3.508707 3.099485 4.558143 3.793561 18 H 5.028304 3.271882 2.582419 4.200348 3.880833 19 O 3.367328 4.645983 4.651829 5.736574 4.243500 20 O 4.132425 4.243353 4.043252 5.256825 4.646439 21 C 3.835903 5.061454 5.007997 6.128811 5.061694 22 H 4.882925 5.997028 5.808959 7.072107 5.997341 23 H 3.445955 5.414534 5.550166 6.429520 5.414599 11 12 13 14 15 11 H 0.000000 12 H 1.738799 0.000000 13 H 2.526494 2.536565 0.000000 14 H 4.243206 4.242710 5.034872 0.000000 15 C 3.101236 4.558907 3.698941 4.515150 0.000000 16 H 2.583868 4.201419 3.426034 5.077517 1.077778 17 C 3.562374 4.882864 4.514647 3.699489 1.330742 18 H 3.621654 4.905343 5.077311 3.426215 2.207470 19 O 4.044501 5.257037 3.753778 5.065102 1.389272 20 O 4.653784 5.736875 5.064203 3.754844 2.232565 21 C 5.009574 6.128913 4.852633 4.853805 2.210119 22 H 5.810648 7.072409 5.775315 5.776442 2.776076 23 H 5.551469 6.429208 4.965798 4.967194 3.088960 16 17 18 19 20 16 H 0.000000 17 C 2.207470 0.000000 18 H 2.788910 1.077777 0.000000 19 O 2.110570 2.232565 3.294769 0.000000 20 O 3.294768 1.389271 2.110566 2.295163 0.000000 21 C 3.216034 2.210116 3.216028 1.425138 1.425137 22 H 3.686048 2.776070 3.686032 2.072563 2.072564 23 H 4.052126 3.088959 4.052124 2.069200 2.069198 21 22 23 21 C 0.000000 22 H 1.105286 0.000000 23 H 1.092298 1.812370 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7988413 0.8101336 0.7754151 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 617.9788802024 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= -0.000414 0.000000 0.000364 Rot= 1.000000 0.000000 0.000076 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.523002077 A.U. after 9 cycles NFock= 9 Conv=0.60D-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=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.68D-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= 1.45D-02 4.01D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 5.61D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-10 1.58D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-13 5.15D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.42D-17 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000791154 -0.000005720 0.000300236 2 6 -0.001018165 -0.000012599 0.000452622 3 6 -0.001014361 0.000012568 0.000450922 4 6 -0.000787610 0.000005255 0.000298331 5 1 -0.000064958 0.000000136 0.000024513 6 1 -0.000064261 -0.000000205 0.000024105 7 6 -0.000940521 -0.000001782 0.000409341 8 1 -0.000066040 0.000003573 0.000040044 9 1 -0.000076889 -0.000003014 0.000021150 10 6 -0.000947513 0.000002159 0.000414389 11 1 -0.000068139 -0.000002692 0.000039919 12 1 -0.000077916 0.000002365 0.000023188 13 1 -0.000097341 0.000000363 0.000045061 14 1 -0.000097991 -0.000000321 0.000045384 15 6 0.001557698 0.000000334 -0.000885846 16 1 0.000166013 -0.000004058 -0.000093474 17 6 0.001557901 -0.000001182 -0.000885348 18 1 0.000166086 0.000003932 -0.000093407 19 8 0.001215821 0.000029696 -0.000627106 20 8 0.001216329 -0.000029380 -0.000625924 21 6 0.000313077 0.000000449 0.000458448 22 1 0.000020160 0.000000049 0.000178210 23 1 -0.000100226 0.000000074 -0.000014759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557901 RMS 0.000491506 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 = 0.000000051 at pt 46 Maximum DWI gradient std dev = 0.010807671 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.96712 # 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 -0.944973 -0.733082 1.476545 2 6 0 -1.551404 -1.429145 0.505596 3 6 0 -1.550635 1.429087 0.506166 4 6 0 -0.944441 0.732320 1.476755 5 1 0 -0.424787 -1.251503 2.278254 6 1 0 -0.423673 1.250139 2.278476 7 6 0 -2.293845 -0.779650 -0.638518 8 1 0 -1.873358 -1.152381 -1.583254 9 1 0 -3.329441 -1.149267 -0.632552 10 6 0 -2.294195 0.780433 -0.637698 11 1 0 -1.875195 1.154315 -1.582631 12 1 0 -3.329951 1.149607 -0.629914 13 1 0 -1.528122 2.517532 0.516313 14 1 0 -1.529584 -2.517607 0.515396 15 6 0 1.188541 0.665324 -1.233373 16 1 0 0.709827 1.394411 -1.866603 17 6 0 1.188529 -0.665363 -1.233337 18 1 0 0.709818 -1.394476 -1.866538 19 8 0 1.922997 1.147901 -0.157486 20 8 0 1.922960 -1.147897 -0.157415 21 6 0 2.629189 0.000004 0.306401 22 1 0 3.648507 -0.000024 -0.120800 23 1 0 2.660527 0.000036 1.398332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339777 0.000000 3 C 2.446106 2.858232 0.000000 4 C 1.465402 2.446116 1.339775 0.000000 5 H 1.087240 2.107875 3.404907 2.201816 0.000000 6 H 2.201820 3.404914 2.107876 1.087240 2.501642 7 C 2.509007 1.510649 2.596379 2.929390 3.496224 8 H 3.224916 2.131560 3.336736 3.711959 4.125461 9 H 3.210481 2.129585 3.332978 3.698347 4.113424 10 C 2.929360 2.596362 1.510649 2.508996 4.015747 11 H 3.712969 3.337634 2.131646 3.225558 4.774733 12 H 3.697270 3.332053 2.129496 3.209804 4.760541 13 H 3.439272 3.946759 1.088725 2.109529 4.304348 14 H 2.109528 1.088725 3.946761 3.439277 2.435418 15 C 3.721704 3.862397 3.333529 3.449477 4.313766 16 H 4.294325 4.325848 3.277335 3.788536 5.046588 17 C 3.449621 3.333840 3.862073 3.721247 3.908660 18 H 3.788401 3.277400 4.325723 4.293884 4.299659 19 O 3.799133 4.376335 3.547621 3.326507 4.147537 20 O 3.326701 3.548223 4.375734 3.798383 3.384543 21 C 3.831617 4.422613 4.421890 3.831037 3.844639 22 H 4.918226 5.428980 5.428307 4.917690 4.890131 23 H 3.680111 4.536507 4.535640 3.679427 3.443803 6 7 8 9 10 6 H 0.000000 7 C 4.015773 0.000000 8 H 4.773536 1.099211 0.000000 9 H 4.761797 1.099596 1.738972 0.000000 10 C 3.496218 1.560083 2.192475 2.189864 0.000000 11 H 4.126044 2.192450 2.306697 2.885129 1.099203 12 H 4.112820 2.189891 2.886116 2.298875 1.099610 13 H 2.435428 3.576503 4.242125 4.243825 2.221738 14 H 4.304346 2.221735 2.527124 2.535671 3.576496 15 C 3.908238 3.816912 3.577945 4.905700 3.535184 16 H 4.299688 3.905993 3.638582 4.930402 3.303229 17 C 4.312908 3.534658 3.120061 4.583357 3.817653 18 H 5.045783 3.302732 2.609916 4.230658 3.906964 19 O 3.383966 4.661396 4.662234 5.752459 4.260322 20 O 4.146182 4.260107 4.055252 5.273848 4.661922 21 C 3.843421 5.073165 5.017143 6.140662 5.073470 22 H 4.888976 6.015596 5.827322 7.090445 6.015978 23 H 3.442340 5.413176 5.547435 6.428461 5.413290 11 12 13 14 15 11 H 0.000000 12 H 1.738967 0.000000 13 H 2.526734 2.536068 0.000000 14 H 4.243133 4.242820 5.035139 0.000000 15 C 3.122110 4.584263 3.724559 4.536237 0.000000 16 H 2.611632 4.231918 3.456603 5.098310 1.077829 17 C 3.580453 4.906618 4.535669 3.725187 1.330687 18 H 3.641323 4.931666 5.098055 3.456871 2.207453 19 O 4.056765 5.274150 3.773608 5.080260 1.389187 20 O 4.664483 5.752813 5.079296 3.774763 2.232673 21 C 5.018999 6.140816 4.864694 4.865947 2.211113 22 H 5.829299 7.090819 5.791502 5.792719 2.780636 23 H 5.548989 6.428151 4.965937 4.967407 3.087915 16 17 18 19 20 16 H 0.000000 17 C 2.207453 0.000000 18 H 2.788887 1.077828 0.000000 19 O 2.110363 2.232673 3.294897 0.000000 20 O 3.294897 1.389186 2.110359 2.295799 0.000000 21 C 3.217183 2.211110 3.217176 1.425330 1.425329 22 H 3.691628 2.780630 3.691610 2.072791 2.072792 23 H 4.050841 3.087914 4.050840 2.069327 2.069324 21 22 23 21 C 0.000000 22 H 1.105219 0.000000 23 H 1.092380 1.812144 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7952150 0.8032009 0.7696448 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 616.8819935846 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= -0.000414 0.000000 0.000357 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.523308660 A.U. after 9 cycles NFock= 9 Conv=0.62D-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=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.68D-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= 1.45D-02 4.04D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-07 5.61D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.40D-10 1.54D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-13 5.09D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.43D-17 1.55D-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 -0.000736552 -0.000004562 0.000284386 2 6 -0.000919265 -0.000010158 0.000406919 3 6 -0.000914801 0.000010144 0.000404831 4 6 -0.000732352 0.000004107 0.000282079 5 1 -0.000060810 0.000000138 0.000023391 6 1 -0.000059981 -0.000000207 0.000022901 7 6 -0.000856472 -0.000001610 0.000371836 8 1 -0.000061206 0.000003011 0.000035821 9 1 -0.000070113 -0.000002622 0.000020258 10 6 -0.000864768 0.000002001 0.000377772 11 1 -0.000063697 -0.000001973 0.000035682 12 1 -0.000071322 0.000001843 0.000022659 13 1 -0.000086612 0.000000351 0.000039806 14 1 -0.000087378 -0.000000300 0.000040202 15 6 0.001421622 0.000000397 -0.000800687 16 1 0.000152731 -0.000004140 -0.000084272 17 6 0.001421887 -0.000001325 -0.000800202 18 1 0.000152820 0.000004008 -0.000084206 19 8 0.001112561 0.000024277 -0.000569687 20 8 0.001113205 -0.000023982 -0.000568502 21 6 0.000286782 0.000000471 0.000398873 22 1 0.000012682 0.000000057 0.000160385 23 1 -0.000088960 0.000000074 -0.000020246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421887 RMS 0.000447988 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 = 0.000000047 at pt 46 Maximum DWI gradient std dev = 0.011529433 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 8.23272 # 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 -0.952887 -0.733143 1.479618 2 6 0 -1.561154 -1.429252 0.509897 3 6 0 -1.560331 1.429195 0.510441 4 6 0 -0.952303 0.732377 1.479799 5 1 0 -0.432609 -1.251513 2.281323 6 1 0 -0.431373 1.250139 2.281473 7 6 0 -2.302954 -0.779656 -0.634561 8 1 0 -1.880966 -1.152030 -1.578796 9 1 0 -3.338410 -1.149649 -0.629890 10 6 0 -2.303406 0.780444 -0.633670 11 1 0 -1.883178 1.154107 -1.578170 12 1 0 -3.339072 1.149867 -0.626902 13 1 0 -1.538990 2.517648 0.521278 14 1 0 -1.540564 -2.517724 0.520419 15 6 0 1.203644 0.665292 -1.241952 16 1 0 0.728499 1.394393 -1.877928 17 6 0 1.203635 -0.665342 -1.241910 18 1 0 0.728503 -1.394478 -1.877854 19 8 0 1.931795 1.148206 -0.162042 20 8 0 1.931763 -1.148199 -0.161961 21 6 0 2.632100 0.000009 0.310510 22 1 0 3.656760 -0.000017 -0.103533 23 1 0 2.649810 0.000046 1.402828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339744 0.000000 3 C 2.446221 2.858448 0.000000 4 C 1.465521 2.446232 1.339742 0.000000 5 H 1.087258 2.107880 3.404993 2.201896 0.000000 6 H 2.201899 3.405001 2.107881 1.087257 2.501653 7 C 2.508903 1.510638 2.596447 2.929337 3.496172 8 H 3.223459 2.131143 3.336231 3.710581 4.124095 9 H 3.211576 2.129772 3.333520 3.699502 4.114513 10 C 2.929306 2.596429 1.510638 2.508892 4.015709 11 H 3.711768 3.337285 2.131244 3.224215 4.773557 12 H 3.698247 3.332440 2.129669 3.210787 4.761505 13 H 3.439416 3.946979 1.088716 2.109540 4.304465 14 H 2.109539 1.088717 3.946981 3.439421 2.435495 15 C 3.743419 3.885897 3.360652 3.472828 4.331851 16 H 4.315852 4.349390 3.308210 3.812832 5.064421 17 C 3.473025 3.361019 3.885528 3.742912 3.928621 18 H 3.812749 3.308338 4.349235 4.315375 4.320576 19 O 3.815221 4.392662 3.567370 3.344634 4.161621 20 O 3.344886 3.568033 4.392016 3.814418 3.401554 21 C 3.841414 4.434628 4.433849 3.840774 3.852643 22 H 4.928761 5.444780 5.444047 4.928164 4.896602 23 H 3.677349 4.535685 4.534767 3.676609 3.440852 6 7 8 9 10 6 H 0.000000 7 C 4.015736 0.000000 8 H 4.772150 1.099235 0.000000 9 H 4.762970 1.099585 1.739130 0.000000 10 C 3.496166 1.560100 2.192299 2.190094 0.000000 11 H 4.124780 2.192270 2.306138 2.885174 1.099225 12 H 4.113808 2.190126 2.886330 2.299518 1.099601 13 H 2.435505 3.576565 4.241909 4.244075 2.221736 14 H 4.304464 2.221733 2.527390 2.535171 3.576558 15 C 3.928085 3.840967 3.595961 4.929390 3.561272 16 H 4.320501 3.932195 3.658286 4.956763 3.334300 17 C 4.330884 3.560634 3.140879 4.608612 3.841822 18 H 5.063529 3.333695 2.637716 4.261120 3.933288 19 O 3.400841 4.676860 4.672838 5.768369 4.277219 20 O 4.160146 4.276916 4.067473 5.290906 4.677481 21 C 3.851284 5.084860 5.026374 6.152484 5.085250 22 H 4.895302 6.033906 5.845506 7.108524 6.034380 23 H 3.439250 5.411910 5.544844 6.427482 5.412088 11 12 13 14 15 11 H 0.000000 12 H 1.739125 0.000000 13 H 2.526934 2.535633 0.000000 14 H 4.243089 4.242900 5.035373 0.000000 15 C 3.143318 4.609703 3.749965 4.557216 0.000000 16 H 2.639782 4.262627 3.487033 5.119118 1.077875 17 C 3.598872 4.930457 4.556562 3.750700 1.330635 18 H 3.661417 4.958199 5.118798 3.487415 2.207438 19 O 4.069333 5.291326 3.793237 5.095298 1.389105 20 O 4.675472 5.768793 5.094250 3.794509 2.232776 21 C 5.028597 6.152707 4.876569 4.877926 2.212064 22 H 5.847860 7.108995 5.807310 5.808643 2.785034 23 H 5.546728 6.427177 4.966035 4.967600 3.086877 16 17 18 19 20 16 H 0.000000 17 C 2.207438 0.000000 18 H 2.788871 1.077875 0.000000 19 O 2.110164 2.232776 3.295020 0.000000 20 O 3.295021 1.389104 2.110160 2.296404 0.000000 21 C 3.218270 2.212061 3.218263 1.425513 1.425512 22 H 3.696968 2.785028 3.696948 2.073004 2.073004 23 H 4.049568 3.086876 4.049567 2.069453 2.069450 21 22 23 21 C 0.000000 22 H 1.105151 0.000000 23 H 1.092461 1.811924 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7916399 0.7963234 0.7639005 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 615.7929977043 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= -0.000414 0.000000 0.000350 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.523587563 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.68D-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= 1.45D-02 4.07D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.55D-07 5.61D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-10 1.54D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-13 5.09D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.43D-17 1.55D-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 -0.000683386 -0.000003616 0.000268175 2 6 -0.000829249 -0.000008126 0.000365671 3 6 -0.000823918 0.000008139 0.000363085 4 6 -0.000678340 0.000003167 0.000265352 5 1 -0.000056741 0.000000135 0.000022221 6 1 -0.000055743 -0.000000204 0.000021626 7 6 -0.000777228 -0.000001491 0.000336387 8 1 -0.000056331 0.000002614 0.000032071 9 1 -0.000063655 -0.000002326 0.000018986 10 6 -0.000787214 0.000001913 0.000343480 11 1 -0.000059343 -0.000001370 0.000031911 12 1 -0.000065103 0.000001379 0.000021864 13 1 -0.000077040 0.000000331 0.000035166 14 1 -0.000077956 -0.000000271 0.000035655 15 6 0.001294494 0.000000523 -0.000721886 16 1 0.000139996 -0.000004151 -0.000075542 17 6 0.001294841 -0.000001559 -0.000721410 18 1 0.000140096 0.000004009 -0.000075474 19 8 0.001014764 0.000019427 -0.000515646 20 8 0.001015571 -0.000019161 -0.000514436 21 6 0.000263350 0.000000498 0.000343958 22 1 0.000006426 0.000000065 0.000143484 23 1 -0.000078290 0.000000075 -0.000024701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294841 RMS 0.000407329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 69 Maximum DWI gradient std dev = 0.012263471 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 8.49832 # 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 -0.960967 -0.733201 1.482801 2 6 0 -1.570843 -1.429348 0.514157 3 6 0 -1.569947 1.429292 0.514665 4 6 0 -0.960315 0.732429 1.482944 5 1 0 -0.440646 -1.251523 2.284531 6 1 0 -0.439247 1.250138 2.284585 7 6 0 -2.312047 -0.779661 -0.630624 8 1 0 -1.888651 -1.151684 -1.574396 9 1 0 -3.347362 -1.150028 -0.627161 10 6 0 -2.312635 0.780457 -0.629638 11 1 0 -1.891367 1.153951 -1.573767 12 1 0 -3.348227 1.150079 -0.623706 13 1 0 -1.549632 2.517751 0.526105 14 1 0 -1.551354 -2.517826 0.525327 15 6 0 1.218772 0.665262 -1.250472 16 1 0 0.747276 1.394377 -1.889212 17 6 0 1.218770 -0.665325 -1.250425 18 1 0 0.747298 -1.394486 -1.889129 19 8 0 1.940620 1.148494 -0.166581 20 8 0 1.940596 -1.148485 -0.166488 21 6 0 2.635054 0.000016 0.314399 22 1 0 3.664779 -0.000009 -0.086696 23 1 0 2.639408 0.000058 1.406931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339716 0.000000 3 C 2.446327 2.858640 0.000000 4 C 1.465630 2.446339 1.339714 0.000000 5 H 1.087274 2.107888 3.405072 2.201969 0.000000 6 H 2.201973 3.405080 2.107889 1.087273 2.501662 7 C 2.508812 1.510629 2.596511 2.929294 3.496130 8 H 3.222138 2.130764 3.335743 3.709315 4.122864 9 H 3.212564 2.129941 3.334046 3.700566 4.115490 10 C 2.929260 2.596491 1.510629 2.508800 4.015678 11 H 3.710740 3.337004 2.130885 3.223045 4.772564 12 H 3.699071 3.332758 2.129819 3.211624 4.762307 13 H 3.439546 3.947174 1.088709 2.109551 4.304572 14 H 2.109550 1.088710 3.947176 3.439552 2.435569 15 C 3.765335 3.909381 3.387685 3.496355 4.350171 16 H 4.337644 4.373018 3.339067 3.837379 5.082527 17 C 3.496625 3.388129 3.908952 3.764762 3.948823 18 H 3.837367 3.339278 4.372822 4.337117 4.341784 19 O 3.831506 4.408973 3.587063 3.362954 4.175938 20 O 3.363286 3.587809 4.408267 3.830633 3.418835 21 C 3.851512 4.446634 4.445782 3.850793 3.861050 22 H 4.939475 5.460382 5.459569 4.938798 4.903419 23 H 3.675068 4.535026 4.534040 3.674255 3.438513 6 7 8 9 10 6 H 0.000000 7 C 4.015708 0.000000 8 H 4.770876 1.099259 0.000000 9 H 4.764053 1.099574 1.739280 0.000000 10 C 3.496124 1.560119 2.192145 2.190306 0.000000 11 H 4.123686 2.192110 2.305637 2.885187 1.099247 12 H 4.114649 2.190346 2.886570 2.300110 1.099594 13 H 2.435579 3.576622 4.241673 4.244345 2.221735 14 H 4.304571 2.221732 2.527637 2.534708 3.576614 15 C 3.948131 3.865061 3.614181 4.953118 3.587415 16 H 4.341569 3.958528 3.678268 4.983256 3.365484 17 C 4.349059 3.586627 3.161893 4.633892 3.866068 18 H 5.081517 3.364734 2.665753 4.291686 3.959783 19 O 3.417939 4.692365 4.683597 5.784297 4.294188 20 O 4.174303 4.293766 4.079872 5.307987 4.693112 21 C 3.859503 5.096545 5.035660 6.164288 5.097051 22 H 4.901924 6.051955 5.863462 7.126343 6.052552 23 H 3.436727 5.410776 5.542395 6.426636 5.411041 11 12 13 14 15 11 H 0.000000 12 H 1.739273 0.000000 13 H 2.527092 2.535259 0.000000 14 H 4.243082 4.242942 5.035577 0.000000 15 C 3.164855 4.635231 3.775183 4.578113 0.000000 16 H 2.668286 4.293522 3.517316 5.139945 1.077917 17 C 3.617633 4.954385 4.577344 3.776062 1.330587 18 H 3.681920 4.984920 5.139537 3.517854 2.207426 19 O 4.082196 5.308565 3.812681 5.110237 1.389027 20 O 4.686746 5.784816 5.109077 3.814109 2.232874 21 C 5.038375 6.164604 4.888293 4.889789 2.212968 22 H 5.866324 7.126944 5.822775 5.824261 2.789249 23 H 5.544723 6.426337 4.966154 4.967842 3.085854 16 17 18 19 20 16 H 0.000000 17 C 2.207426 0.000000 18 H 2.788863 1.077917 0.000000 19 O 2.109972 2.232874 3.295138 0.000000 20 O 3.295138 1.389027 2.109969 2.296979 0.000000 21 C 3.219293 2.212965 3.219285 1.425687 1.425685 22 H 3.702053 2.789242 3.702030 2.073201 2.073202 23 H 4.048314 3.085853 4.048314 2.069577 2.069574 21 22 23 21 C 0.000000 22 H 1.105083 0.000000 23 H 1.092541 1.811713 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7881185 0.7894999 0.7581813 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 614.7117804289 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= -0.000414 0.000000 0.000343 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.523840676 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-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= 1.45D-02 4.09D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.54D-07 5.61D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-10 1.54D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-13 5.11D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.42D-17 1.55D-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 -0.000632448 -0.000002847 0.000251994 2 6 -0.000747444 -0.000006429 0.000328457 3 6 -0.000740938 0.000006481 0.000325200 4 6 -0.000626264 0.000002401 0.000248482 5 1 -0.000052829 0.000000133 0.000021036 6 1 -0.000051606 -0.000000203 0.000020302 7 6 -0.000702804 -0.000001380 0.000303011 8 1 -0.000051530 0.000002367 0.000028718 9 1 -0.000057537 -0.000002113 0.000017464 10 6 -0.000715074 0.000001854 0.000311671 11 1 -0.000055247 -0.000000845 0.000028527 12 1 -0.000059310 0.000000940 0.000020992 13 1 -0.000068417 0.000000309 0.000031009 14 1 -0.000069536 -0.000000235 0.000031621 15 6 0.001176231 0.000000746 -0.000649232 16 1 0.000127939 -0.000004121 -0.000067403 17 6 0.001176686 -0.000001927 -0.000648764 18 1 0.000128054 0.000003964 -0.000067332 19 8 0.000922797 0.000015142 -0.000465200 20 8 0.000923803 -0.000014919 -0.000463939 21 6 0.000242504 0.000000531 0.000293914 22 1 0.000001307 0.000000074 0.000127642 23 1 -0.000068338 0.000000076 -0.000028171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176686 RMS 0.000369531 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 = 0.000000047 at pt 35 Maximum DWI gradient std dev = 0.013005613 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 8.76392 # 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 -0.969216 -0.733254 1.486096 2 6 0 -1.580483 -1.429433 0.518385 3 6 0 -1.579489 1.429378 0.518842 4 6 0 -0.968470 0.732477 1.486186 5 1 0 -0.448907 -1.251534 2.287884 6 1 0 -0.447284 1.250136 2.287804 7 6 0 -2.321110 -0.779666 -0.626716 8 1 0 -1.896367 -1.151330 -1.570049 9 1 0 -3.356281 -1.150415 -0.624414 10 6 0 -2.321887 0.780471 -0.625600 11 1 0 -1.899775 1.153858 -1.569417 12 1 0 -3.357425 1.150236 -0.620318 13 1 0 -1.560056 2.517841 0.530802 14 1 0 -1.561983 -2.517915 0.530135 15 6 0 1.233929 0.665232 -1.258936 16 1 0 0.766144 1.394364 -1.900443 17 6 0 1.233934 -0.665312 -1.258881 18 1 0 0.766188 -1.394501 -1.900351 19 8 0 1.949466 1.148766 -0.171096 20 8 0 1.949454 -1.148755 -0.170991 21 6 0 2.638067 0.000023 0.318055 22 1 0 3.672578 0.000003 -0.070337 23 1 0 2.629367 0.000072 1.410638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339693 0.000000 3 C 2.446424 2.858811 0.000000 4 C 1.465731 2.446437 1.339690 0.000000 5 H 1.087290 2.107899 3.405145 2.202036 0.000000 6 H 2.202041 3.405154 2.107900 1.087289 2.501670 7 C 2.508734 1.510623 2.596571 2.929260 3.496097 8 H 3.220935 2.130418 3.335256 3.708139 4.121751 9 H 3.213464 2.130093 3.334570 3.701561 4.116372 10 C 2.929222 2.596548 1.510623 2.508721 4.015655 11 H 3.709890 3.336803 2.130568 3.222049 4.771760 12 H 3.699737 3.332995 2.129944 3.212318 4.762941 13 H 3.439665 3.947346 1.088702 2.109563 4.304669 14 H 2.109562 1.088703 3.947348 3.439672 2.435640 15 C 3.787455 3.932862 3.414635 3.520053 4.368736 16 H 4.359688 4.396728 3.369890 3.862154 5.100902 17 C 3.520424 3.415186 3.932349 3.786791 3.969276 18 H 3.862241 3.370218 4.396475 4.359095 4.363279 19 O 3.847985 4.425272 3.606699 3.381453 4.190491 20 O 3.381895 3.607558 4.424486 3.847018 3.436388 21 C 3.861930 4.458659 4.457707 3.861104 3.869887 22 H 4.950394 5.475813 5.474893 4.949606 4.910620 23 H 3.673318 4.534583 4.533508 3.672405 3.436837 6 7 8 9 10 6 H 0.000000 7 C 4.015688 0.000000 8 H 4.769687 1.099281 0.000000 9 H 4.765073 1.099563 1.739418 0.000000 10 C 3.496090 1.560138 2.192010 2.190501 0.000000 11 H 4.122760 2.191967 2.305190 2.885154 1.099266 12 H 4.115346 2.190550 2.886847 2.300655 1.099587 13 H 2.435651 3.576674 4.241402 4.244649 2.221734 14 H 4.304668 2.221731 2.527873 2.534273 3.576665 15 C 3.968369 3.889181 3.632553 4.976868 3.613616 16 H 4.362868 3.984962 3.698470 5.009844 3.396767 17 C 4.367426 3.612623 3.183052 4.659178 3.890398 18 H 5.099732 3.395818 2.693962 4.322308 3.986440 19 O 3.435240 4.707893 4.694458 5.800230 4.311226 20 O 4.188639 4.310641 4.092396 5.325074 4.708815 21 C 3.868085 5.108223 5.044962 6.176079 5.108887 22 H 4.908861 6.069739 5.881143 7.143900 6.070507 23 H 3.434802 5.409809 5.540081 6.425966 5.410195 11 12 13 14 15 11 H 0.000000 12 H 1.739410 0.000000 13 H 2.527207 2.534946 0.000000 14 H 4.243128 4.242933 5.035756 0.000000 15 C 3.186731 4.660858 3.800220 4.598948 0.000000 16 H 2.697136 4.324597 3.547444 5.160796 1.077955 17 C 3.636748 4.978408 4.598022 3.801298 1.330544 18 H 3.702838 5.011822 5.160265 3.548197 2.207418 19 O 4.095360 5.325870 3.831941 5.125090 1.388954 20 O 4.698317 5.800881 5.123778 3.833585 2.232968 21 C 5.048355 6.176524 4.899888 4.901572 2.213821 22 H 5.884703 7.144680 5.837922 5.839615 2.793260 23 H 5.543021 6.425678 4.966341 4.968195 3.084852 16 17 18 19 20 16 H 0.000000 17 C 2.207418 0.000000 18 H 2.788865 1.077955 0.000000 19 O 2.109788 2.232967 3.295250 0.000000 20 O 3.295251 1.388953 2.109786 2.297521 0.000000 21 C 3.220250 2.213818 3.220241 1.425851 1.425848 22 H 3.706870 2.793254 3.706844 2.073385 2.073386 23 H 4.047086 3.084851 4.047088 2.069698 2.069694 21 22 23 21 C 0.000000 22 H 1.105016 0.000000 23 H 1.092618 1.811511 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846525 0.7827299 0.7524867 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 613.6382670504 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= -0.000413 0.000000 0.000335 Rot= 1.000000 -0.000001 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.524069928 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-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= 1.45D-02 4.12D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-07 5.61D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-10 1.57D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-13 5.06D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.41D-17 1.54D-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 -0.000584271 -0.000002217 0.000236160 2 6 -0.000673733 -0.000005054 0.000295216 3 6 -0.000665586 0.000005160 0.000291026 4 6 -0.000576510 0.000001770 0.000231698 5 1 -0.000049138 0.000000133 0.000019867 6 1 -0.000047600 -0.000000204 0.000018943 7 6 -0.000633211 -0.000001243 0.000271709 8 1 -0.000046753 0.000002263 0.000025709 9 1 -0.000051763 -0.000001984 0.000015722 10 6 -0.000648654 0.000001800 0.000282547 11 1 -0.000051442 -0.000000362 0.000025474 12 1 -0.000053988 0.000000496 0.000020157 13 1 -0.000060650 0.000000285 0.000027282 14 1 -0.000062052 -0.000000193 0.000028064 15 6 0.001067113 0.000001034 -0.000582837 16 1 0.000116732 -0.000004100 -0.000059981 17 6 0.001067713 -0.000002410 -0.000582377 18 1 0.000116872 0.000003924 -0.000059906 19 8 0.000836917 0.000011402 -0.000418580 20 8 0.000838183 -0.000011238 -0.000417238 21 6 0.000223821 0.000000574 0.000249043 22 1 -0.000002781 0.000000087 0.000113004 23 1 -0.000059219 0.000000079 -0.000030700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067713 RMS 0.000334670 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 = 0.000000050 at pt 37 Maximum DWI gradient std dev = 0.013747919 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.02952 # 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 -0.977637 -0.733303 1.489505 2 6 0 -1.590091 -1.429508 0.522591 3 6 0 -1.588959 1.429456 0.522974 4 6 0 -0.976758 0.732521 1.489519 5 1 0 -0.457406 -1.251545 2.291389 6 1 0 -0.455467 1.250131 2.291120 7 6 0 -2.330123 -0.779669 -0.622850 8 1 0 -1.904037 -1.150948 -1.565754 9 1 0 -3.365137 -1.150827 -0.621715 10 6 0 -2.331166 0.780487 -0.621551 11 1 0 -1.908422 1.153842 -1.565117 12 1 0 -3.366676 1.150321 -0.616716 13 1 0 -1.570270 2.517920 0.535370 14 1 0 -1.572484 -2.517992 0.534864 15 6 0 1.249116 0.665201 -1.267345 16 1 0 0.785099 1.394350 -1.911621 17 6 0 1.249131 -0.665304 -1.267282 18 1 0 0.785175 -1.394526 -1.911519 19 8 0 1.958322 1.149021 -0.175583 20 8 0 1.958327 -1.149008 -0.175462 21 6 0 2.641147 0.000032 0.321474 22 1 0 3.680169 0.000018 -0.054492 23 1 0 2.619722 0.000087 1.413954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339673 0.000000 3 C 2.446512 2.858964 0.000000 4 C 1.465825 2.446527 1.339670 0.000000 5 H 1.087305 2.107912 3.405211 2.202099 0.000000 6 H 2.202104 3.405222 2.107914 1.087304 2.501677 7 C 2.508667 1.510619 2.596626 2.929235 3.496072 8 H 3.219822 2.130104 3.334748 3.707020 4.120730 9 H 3.214302 2.130232 3.335113 3.702521 4.117186 10 C 2.929191 2.596600 1.510619 2.508653 4.015638 11 H 3.709231 3.336698 2.130292 3.221228 4.771160 12 H 3.700232 3.333136 2.130044 3.212864 4.763390 13 H 3.439773 3.947498 1.088695 2.109575 4.304757 14 H 2.109573 1.088696 3.947500 3.439781 2.435707 15 C 3.809786 3.956358 3.441510 3.543917 4.387564 16 H 4.381987 4.420530 3.400681 3.887147 5.119558 17 C 3.544432 3.442214 3.955729 3.808996 3.989999 18 H 3.887375 3.401177 4.420196 4.381301 4.385076 19 O 3.864650 4.441565 3.626269 3.400108 4.205284 20 O 3.400708 3.627289 4.440667 3.863552 3.454220 21 C 3.872684 4.470728 4.469637 3.871706 3.879181 22 H 4.961537 5.491103 5.490034 4.960595 4.918241 23 H 3.672133 4.534402 4.533203 3.671081 3.435869 6 7 8 9 10 6 H 0.000000 7 C 4.015675 0.000000 8 H 4.768545 1.099303 0.000000 9 H 4.766067 1.099552 1.739547 0.000000 10 C 3.496064 1.560158 2.191895 2.190678 0.000000 11 H 4.122004 2.191841 2.304795 2.885052 1.099283 12 H 4.115897 2.190741 2.887184 2.301154 1.099583 13 H 2.435720 3.576722 4.241075 4.245008 2.221734 14 H 4.304756 2.221730 2.528109 2.533855 3.576711 15 C 3.988787 3.913307 3.651003 5.000613 3.639885 16 H 4.384386 4.011471 3.718820 5.036491 3.428150 17 C 4.385975 3.638603 3.204279 4.684438 3.914819 18 H 5.118162 3.426922 2.722268 4.352939 4.013263 19 O 3.452714 4.723416 4.705343 5.816146 4.328327 20 O 4.203130 4.327513 4.104969 5.342136 4.724585 21 C 3.877020 5.119884 5.054215 6.187854 5.120772 22 H 4.916114 6.087245 5.898474 7.161182 6.088255 23 H 3.433485 5.409025 5.537865 6.425504 5.409584 11 12 13 14 15 11 H 0.000000 12 H 1.739535 0.000000 13 H 2.527272 2.534700 0.000000 14 H 4.243247 4.242851 5.035913 0.000000 15 C 3.208969 4.686598 3.825087 4.619752 0.000000 16 H 2.726346 4.355866 3.577421 5.181690 1.077990 17 C 3.656246 5.002540 4.618603 3.826448 1.330505 18 H 3.724196 5.038912 5.180986 3.578481 2.207414 19 O 4.108837 5.343240 3.851014 5.139875 1.388884 20 O 4.710202 5.816982 5.138350 3.852961 2.233057 21 C 5.058565 6.188482 4.911370 4.913316 2.214621 22 H 5.903021 7.162215 5.852767 5.854749 2.797053 23 H 5.541670 6.425234 4.966631 4.968714 3.083878 16 17 18 19 20 16 H 0.000000 17 C 2.207413 0.000000 18 H 2.788876 1.077989 0.000000 19 O 2.109613 2.233055 3.295357 0.000000 20 O 3.295358 1.388884 2.109611 2.298029 0.000000 21 C 3.221142 2.214617 3.221131 1.426005 1.426002 22 H 3.711405 2.797045 3.711374 2.073555 2.073556 23 H 4.045895 3.083877 4.045897 2.069813 2.069809 21 22 23 21 C 0.000000 22 H 1.104951 0.000000 23 H 1.092691 1.811321 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7812414 0.7760141 0.7468177 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 612.5725088088 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= -0.000411 0.000000 0.000327 Rot= 1.000000 -0.000001 0.000059 -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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.524277308 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-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= 1.45D-02 4.14D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-07 5.62D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-10 1.54D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-13 4.16D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.39D-17 1.53D-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 -0.000539185 -0.000001718 0.000220926 2 6 -0.000608130 -0.000003986 0.000266054 3 6 -0.000597635 0.000004162 0.000260531 4 6 -0.000529186 0.000001262 0.000215114 5 1 -0.000045720 0.000000134 0.000018752 6 1 -0.000043735 -0.000000208 0.000017559 7 6 -0.000568249 -0.000001064 0.000242396 8 1 -0.000041914 0.000002303 0.000023030 9 1 -0.000046300 -0.000001954 0.000013712 10 6 -0.000588199 0.000001736 0.000256320 11 1 -0.000047981 0.000000132 0.000022732 12 1 -0.000049170 0.000000022 0.000019432 13 1 -0.000053701 0.000000260 0.000023970 14 1 -0.000055506 -0.000000143 0.000024994 15 6 0.000967482 0.000001265 -0.000522924 16 1 0.000106495 -0.000004133 -0.000053316 17 6 0.000968269 -0.000002903 -0.000522475 18 1 0.000106675 0.000003930 -0.000053236 19 8 0.000757194 0.000008174 -0.000375987 20 8 0.000758820 -0.000008089 -0.000374534 21 6 0.000206686 0.000000633 0.000209615 22 1 -0.000005979 0.000000103 0.000099707 23 1 -0.000051032 0.000000082 -0.000032372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968269 RMS 0.000302803 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 = 0.000000051 at pt 42 Maximum DWI gradient std dev = 0.014485815 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.29513 # 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 -0.986232 -0.733350 1.493031 2 6 0 -1.599689 -1.429574 0.526790 3 6 0 -1.598356 1.429526 0.527065 4 6 0 -0.985161 0.732561 1.492934 5 1 0 -0.466161 -1.251557 2.295061 6 1 0 -0.463766 1.250125 2.294516 7 6 0 -2.339051 -0.779671 -0.619043 8 1 0 -1.911547 -1.150508 -1.561504 9 1 0 -3.373888 -1.151290 -0.619170 10 6 0 -2.340481 0.780506 -0.617481 11 1 0 -1.917349 1.153930 -1.560862 12 1 0 -3.376000 1.150311 -0.612862 13 1 0 -1.580276 2.517990 0.539815 14 1 0 -1.582906 -2.518060 0.539546 15 6 0 1.264336 0.665169 -1.275708 16 1 0 0.804148 1.394335 -1.922758 17 6 0 1.264368 -0.665302 -1.275636 18 1 0 0.804269 -1.394560 -1.922646 19 8 0 1.967175 1.149258 -0.180037 20 8 0 1.967202 -1.149244 -0.179897 21 6 0 2.644296 0.000043 0.324656 22 1 0 3.687561 0.000038 -0.039176 23 1 0 2.610483 0.000106 1.416893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339657 0.000000 3 C 2.446593 2.859100 0.000000 4 C 1.465911 2.446612 1.339653 0.000000 5 H 1.087319 2.107927 3.405273 2.202157 0.000000 6 H 2.202163 3.405285 2.107929 1.087318 2.501683 7 C 2.508610 1.510617 2.596679 2.929217 3.496054 8 H 3.218760 2.129813 3.334184 3.705905 4.119762 9 H 3.215116 2.130363 3.335713 3.703498 4.117969 10 C 2.929166 2.596648 1.510616 2.508594 4.015626 11 H 3.708782 3.336718 2.130058 3.220589 4.770792 12 H 3.700534 3.333150 2.130120 3.213254 4.763627 13 H 3.439872 3.947633 1.088689 2.109586 4.304837 14 H 2.109584 1.088690 3.947636 3.439882 2.435771 15 C 3.832340 3.979898 3.468319 3.567934 4.406682 16 H 4.404556 4.444454 3.431457 3.912355 5.138523 17 C 3.568661 3.469246 3.979098 3.831368 4.011022 18 H 3.912792 3.432197 4.444002 4.403735 4.407209 19 O 3.881491 4.457858 3.645758 3.418882 4.220325 20 O 3.419712 3.647013 4.456799 3.880206 3.472339 21 C 3.883773 4.482865 4.481572 3.882578 3.888951 22 H 4.972913 5.506281 5.504997 4.971749 4.926314 23 H 3.671527 4.534514 4.533140 3.670276 3.435634 6 7 8 9 10 6 H 0.000000 7 C 4.015669 0.000000 8 H 4.767389 1.099323 0.000000 9 H 4.767093 1.099540 1.739665 0.000000 10 C 3.496045 1.560178 2.191798 2.190838 0.000000 11 H 4.121420 2.191727 2.304445 2.884845 1.099297 12 H 4.116299 2.190920 2.887613 2.301611 1.099580 13 H 2.435786 3.576767 4.240656 4.245458 2.221733 14 H 4.304836 2.221729 2.528361 2.533436 3.576754 15 C 4.009365 3.937407 3.669414 5.024311 3.666234 16 H 4.406110 4.038028 3.739215 5.063155 3.459657 17 C 4.404690 3.664536 3.225458 4.709623 3.939348 18 H 5.136801 3.458024 2.750571 4.383518 4.040274 19 O 3.470311 4.738890 4.716128 5.832008 4.345484 20 O 4.217736 4.344336 4.117467 5.359124 4.740417 21 C 3.886271 5.131498 5.063307 6.199590 5.132714 22 H 4.923653 6.104446 5.915341 7.178163 6.105806 23 H 3.432750 5.408417 5.535658 6.425259 5.409228 11 12 13 14 15 11 H 0.000000 12 H 1.739650 0.000000 13 H 2.527276 2.534529 0.000000 14 H 4.243474 4.242661 5.036051 0.000000 15 C 3.231613 4.712478 3.849791 4.640569 0.000000 16 H 2.755958 4.387369 3.607263 5.202672 1.078021 17 C 3.676177 5.026801 4.639096 3.851566 1.330471 18 H 3.746050 5.066216 5.201713 3.608773 2.207414 19 O 4.122647 5.360676 3.869887 5.154618 1.388819 20 O 4.722437 5.833114 5.152786 3.872276 2.233141 21 C 5.069047 6.200485 4.922740 4.925064 2.215366 22 H 5.921318 7.179564 5.867319 5.869716 2.800612 23 H 5.540721 6.425017 4.967038 4.969447 3.082939 16 17 18 19 20 16 H 0.000000 17 C 2.207413 0.000000 18 H 2.788895 1.078021 0.000000 19 O 2.109448 2.233138 3.295458 0.000000 20 O 3.295460 1.388820 2.109447 2.298502 0.000000 21 C 3.221966 2.215360 3.221953 1.426150 1.426145 22 H 3.715645 2.800603 3.715607 2.073712 2.073713 23 H 4.044748 3.082938 4.044752 2.069922 2.069916 21 22 23 21 C 0.000000 22 H 1.104888 0.000000 23 H 1.092760 1.811142 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7778822 0.7693549 0.7411774 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 611.5147553059 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= -0.000409 0.000000 0.000318 Rot= 1.000000 -0.000001 0.000056 -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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.524464812 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=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-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= 1.45D-02 4.30D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-07 5.62D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-10 1.62D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-13 4.06D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.37D-17 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000497385 -0.000001320 0.000206573 2 6 -0.000550396 -0.000003203 0.000240883 3 6 -0.000536450 0.000003466 0.000233398 4 6 -0.000484119 0.000000842 0.000198787 5 1 -0.000042622 0.000000137 0.000017736 6 1 -0.000039984 -0.000000213 0.000016151 7 6 -0.000507476 -0.000000831 0.000214867 8 1 -0.000036924 0.000002508 0.000020698 9 1 -0.000041074 -0.000002053 0.000011341 10 6 -0.000534016 0.000001657 0.000233287 11 1 -0.000044984 0.000000701 0.000020302 12 1 -0.000044890 -0.000000525 0.000018936 13 1 -0.000047502 0.000000234 0.000021048 14 1 -0.000049899 -0.000000084 0.000022429 15 6 0.000877340 0.000001313 -0.000469488 16 1 0.000097219 -0.000004226 -0.000047372 17 6 0.000878369 -0.000003301 -0.000469052 18 1 0.000097466 0.000003988 -0.000047285 19 8 0.000683543 0.000005406 -0.000337544 20 8 0.000685679 -0.000005427 -0.000335945 21 6 0.000190436 0.000000717 0.000175716 22 1 -0.000008475 0.000000126 0.000087856 23 1 -0.000043856 0.000000086 -0.000033321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878369 RMS 0.000273887 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 = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.015216860 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.56073 # 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 -0.995003 -0.733393 1.496678 2 6 0 -1.609307 -1.429632 0.531004 3 6 0 -1.607674 1.429591 0.531114 4 6 0 -0.993647 0.732598 1.496414 5 1 0 -0.475203 -1.251571 2.298920 6 1 0 -0.472125 1.250115 2.297962 7 6 0 -2.347845 -0.779669 -0.615326 8 1 0 -1.918723 -1.149958 -1.557290 9 1 0 -3.382464 -1.151851 -0.616931 10 6 0 -2.349852 0.780527 -0.613372 11 1 0 -1.926641 1.154166 -1.556645 12 1 0 -3.385431 1.150161 -0.608672 13 1 0 -1.590065 2.518055 0.544136 14 1 0 -1.593315 -2.518119 0.544224 15 6 0 1.279596 0.665134 -1.284035 16 1 0 0.823300 1.394313 -1.933870 17 6 0 1.279650 -0.665308 -1.283953 18 1 0 0.823488 -1.394605 -1.933748 19 8 0 1.976003 1.149478 -0.184453 20 8 0 1.976065 -1.149464 -0.184291 21 6 0 2.647501 0.000057 0.327614 22 1 0 3.694757 0.000066 -0.024378 23 1 0 2.601629 0.000130 1.419475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339644 0.000000 3 C 2.446668 2.859224 0.000000 4 C 1.465992 2.446690 1.339639 0.000000 5 H 1.087333 2.107944 3.405329 2.202210 0.000000 6 H 2.202217 3.405344 2.107946 1.087331 2.501687 7 C 2.508562 1.510616 2.596730 2.929206 3.496042 8 H 3.217687 2.129537 3.333506 3.704712 4.118790 9 H 3.215963 2.130493 3.336425 3.704568 4.118774 10 C 2.929143 2.596691 1.510615 2.508542 4.015617 11 H 3.708586 3.336913 2.129868 3.220149 4.770705 12 H 3.700597 3.332988 2.130167 3.213468 4.763595 13 H 3.439964 3.947755 1.088683 2.109597 4.304911 14 H 2.109595 1.088685 3.947758 3.439975 2.435832 15 C 3.855132 4.003520 3.495066 3.592085 4.426132 16 H 4.427417 4.468539 3.462229 3.937766 5.157840 17 C 3.593131 3.496331 4.002463 3.853888 4.032393 18 H 3.938520 3.463339 4.467906 4.426396 4.429733 19 O 3.898498 4.474163 3.665139 3.437720 4.235633 20 O 3.438898 3.666747 4.472865 3.896936 3.490770 21 C 3.895189 4.495085 4.493495 3.893670 3.899217 22 H 4.984518 5.521375 5.519773 4.983025 4.934863 23 H 3.671482 4.534930 4.533297 3.669937 3.436142 6 7 8 9 10 6 H 0.000000 7 C 4.015668 0.000000 8 H 4.766127 1.099344 0.000000 9 H 4.768240 1.099526 1.739775 0.000000 10 C 3.496031 1.560199 2.191718 2.190978 0.000000 11 H 4.121021 2.191623 2.304137 2.884475 1.099308 12 H 4.116536 2.191089 2.888193 2.302028 1.099580 13 H 2.435850 3.576809 4.240086 4.246054 2.221734 14 H 4.304910 2.221729 2.528659 2.532987 3.576792 15 C 4.030066 3.961433 3.687610 5.047897 3.692695 16 H 4.428015 4.064593 3.759496 5.089766 3.491323 17 C 4.423536 3.690374 3.246411 4.734654 3.964013 18 H 5.155631 3.489088 2.778721 4.413951 4.067515 19 O 3.487958 4.754253 4.726624 5.847762 4.362696 20 O 4.232398 4.361047 4.129709 5.375966 4.756315 21 C 3.895765 5.143013 5.072060 6.211242 5.144717 22 H 4.931409 6.121294 5.931570 7.194795 6.123179 23 H 3.432516 5.407938 5.533301 6.425215 5.409127 11 12 13 14 15 11 H 0.000000 12 H 1.739753 0.000000 13 H 2.527203 2.534451 0.000000 14 H 4.243870 4.242302 5.036175 0.000000 15 C 3.254753 4.738549 3.874335 4.661464 0.000000 16 H 2.786062 4.419183 3.636982 5.223801 1.078050 17 C 3.696640 5.051229 4.659503 3.876734 1.330442 18 H 3.768507 5.093786 5.222456 3.639171 2.207416 19 O 4.136854 5.378191 3.888533 5.169359 1.388759 20 O 4.735100 5.849274 5.167067 3.891583 2.233220 21 C 5.079878 6.212539 4.933980 4.936866 2.216056 22 H 5.939688 7.196748 5.881566 5.884579 2.803935 23 H 5.540245 6.425017 4.967541 4.970432 3.082040 16 17 18 19 20 16 H 0.000000 17 C 2.207415 0.000000 18 H 2.788917 1.078050 0.000000 19 O 2.109295 2.233216 3.295554 0.000000 20 O 3.295556 1.388761 2.109295 2.298942 0.000000 21 C 3.222726 2.216049 3.222710 1.426285 1.426279 22 H 3.719589 2.803924 3.719541 2.073858 2.073860 23 H 4.043652 3.082038 4.043659 2.070023 2.070016 21 22 23 21 C 0.000000 22 H 1.104827 0.000000 23 H 1.092825 1.810978 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7745702 0.7627567 0.7355708 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 610.4654833899 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= -0.000405 0.000001 0.000309 Rot= 1.000000 -0.000002 0.000054 -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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.524634361 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-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 4.52D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-07 5.63D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-10 1.75D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-13 4.32D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.33D-17 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000459045 -0.000000984 0.000193397 2 6 -0.000499976 -0.000002659 0.000219399 3 6 -0.000480805 0.000003026 0.000208956 4 6 -0.000440867 0.000000461 0.000182623 5 1 -0.000039898 0.000000143 0.000016862 6 1 -0.000036275 -0.000000221 0.000014691 7 6 -0.000450081 -0.000000572 0.000188652 8 1 -0.000031622 0.000002957 0.000018751 9 1 -0.000035939 -0.000002317 0.000008484 10 6 -0.000486524 0.000001605 0.000213805 11 1 -0.000042653 0.000001411 0.000018205 12 1 -0.000041196 -0.000001227 0.000018891 13 1 -0.000041917 0.000000206 0.000018438 14 1 -0.000045207 -0.000000012 0.000020356 15 6 0.000795981 0.000001185 -0.000422031 16 1 0.000088818 -0.000004362 -0.000042065 17 6 0.000797334 -0.000003636 -0.000421634 18 1 0.000089158 0.000004074 -0.000041965 19 8 0.000615771 0.000003033 -0.000303268 20 8 0.000618663 -0.000003207 -0.000301462 21 6 0.000174516 0.000000850 0.000147180 22 1 -0.000010512 0.000000156 0.000077496 23 1 -0.000037721 0.000000089 -0.000033764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797334 RMS 0.000247729 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 = 0.000000046 at pt 47 Maximum DWI gradient std dev = 0.015980570 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.82633 # 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 -1.003964 -0.733435 1.500460 2 6 0 -1.618982 -1.429683 0.535262 3 6 0 -1.616887 1.429654 0.535114 4 6 0 -1.002166 0.732632 1.499934 5 1 0 -0.484586 -1.251587 2.303009 6 1 0 -0.480456 1.250099 2.301409 7 6 0 -2.356425 -0.779661 -0.611739 8 1 0 -1.925295 -1.149212 -1.553103 9 1 0 -3.390754 -1.152586 -0.615239 10 6 0 -2.359323 0.780553 -0.609182 11 1 0 -1.936481 1.154628 -1.552456 12 1 0 -3.395045 1.149795 -0.603968 13 1 0 -1.599594 2.518114 0.548314 14 1 0 -1.603803 -2.518171 0.548962 15 6 0 1.294893 0.665093 -1.292337 16 1 0 0.842556 1.394277 -1.944971 17 6 0 1.294983 -0.665323 -1.292243 18 1 0 0.842844 -1.394662 -1.944843 19 8 0 1.984788 1.149681 -0.188836 20 8 0 1.984900 -1.149670 -0.188646 21 6 0 2.650738 0.000075 0.330367 22 1 0 3.701753 0.000107 -0.010052 23 1 0 2.593110 0.000159 1.421732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339632 0.000000 3 C 2.446737 2.859338 0.000000 4 C 1.466068 2.446766 1.339627 0.000000 5 H 1.087346 2.107961 3.405380 2.202259 0.000000 6 H 2.202268 3.405400 2.107964 1.087343 2.501690 7 C 2.508520 1.510617 2.596780 2.929200 3.496034 8 H 3.216514 2.129263 3.332614 3.703315 4.117732 9 H 3.216929 2.130636 3.337346 3.705854 4.119682 10 C 2.929120 2.596729 1.510615 2.508495 4.015606 11 H 3.708728 3.337370 2.129725 3.219955 4.771004 12 H 3.700329 3.332560 2.130182 3.213456 4.763184 13 H 3.440048 3.947867 1.088678 2.109609 4.304979 14 H 2.109606 1.088679 3.947871 3.440063 2.435890 15 C 3.878188 4.027267 3.521732 3.616327 4.445979 16 H 4.450594 4.492826 3.492983 3.963350 5.177571 17 C 3.617870 3.523523 4.025810 3.876522 4.054184 18 H 3.964597 3.494673 4.491906 4.449262 4.452728 19 O 3.915672 4.490501 3.684366 3.456555 4.251258 20 O 3.458272 3.686519 4.488832 3.913685 3.509572 21 C 3.906918 4.507406 4.505357 3.904899 3.910018 22 H 4.996350 5.536416 5.534324 4.994347 4.943929 23 H 3.671962 4.535637 4.533610 3.669965 3.437402 6 7 8 9 10 6 H 0.000000 7 C 4.015671 0.000000 8 H 4.764610 1.099367 0.000000 9 H 4.769650 1.099510 1.739877 0.000000 10 C 3.496020 1.560219 2.191657 2.191098 0.000000 11 H 4.120848 2.191524 2.303868 2.883838 1.099314 12 H 4.116564 2.191254 2.889024 2.302412 1.099585 13 H 2.435913 3.576848 4.239260 4.246899 2.221735 14 H 4.304978 2.221729 2.529047 2.532465 3.576826 15 C 4.050815 3.985305 3.705309 5.071264 3.719319 16 H 4.450043 4.091087 3.779405 5.116211 3.523212 17 C 4.442450 3.716038 3.266862 4.759400 3.988870 18 H 5.174605 3.520045 2.806475 4.444075 4.095049 19 O 3.505543 4.769417 4.736548 5.863336 4.379983 20 O 4.247028 4.377559 4.141422 5.392555 4.772305 21 C 3.905374 5.154342 5.080197 6.222735 5.156803 22 H 4.939252 6.137719 5.946899 7.211006 6.140415 23 H 3.432636 5.407497 5.530523 6.425317 5.409272 11 12 13 14 15 11 H 0.000000 12 H 1.739845 0.000000 13 H 2.527018 2.534501 0.000000 14 H 4.244535 4.241670 5.036287 0.000000 15 C 3.278580 4.764904 3.898685 4.682520 0.000000 16 H 2.816833 4.451441 3.666548 5.245152 1.078077 17 C 3.717834 5.075898 4.679797 3.902056 1.330416 18 H 3.791767 5.121710 5.243201 3.669798 2.207420 19 O 4.151607 5.395826 3.906891 5.184155 1.388702 20 O 4.748368 5.865479 5.181153 3.910966 2.233295 21 C 5.091227 6.224655 4.945032 4.948785 2.216694 22 H 5.958323 7.213811 5.895457 5.899419 2.807033 23 H 5.540378 6.425195 4.968070 4.971699 3.081181 16 17 18 19 20 16 H 0.000000 17 C 2.207419 0.000000 18 H 2.788940 1.078077 0.000000 19 O 2.109154 2.233289 3.295645 0.000000 20 O 3.295648 1.388706 2.109156 2.299350 0.000000 21 C 3.223427 2.216685 3.223407 1.426413 1.426404 22 H 3.723255 2.807019 3.723191 2.073994 2.073997 23 H 4.042609 3.081179 4.042620 2.070117 2.070107 21 22 23 21 C 0.000000 22 H 1.104770 0.000000 23 H 1.092886 1.810827 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7712998 0.7562252 0.7300045 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 609.4254181936 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= -0.000400 0.000001 0.000300 Rot= 1.000000 -0.000003 0.000052 -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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.524787703 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-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 4.63D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-07 5.63D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-10 1.88D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-13 4.64D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.30D-17 1.52D-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 -0.000424573 -0.000000689 0.000181740 2 6 -0.000456282 -0.000002199 0.000201198 3 6 -0.000428944 0.000002702 0.000186150 4 6 -0.000398720 0.000000038 0.000166321 5 1 -0.000037630 0.000000150 0.000016212 6 1 -0.000032466 -0.000000226 0.000013135 7 6 -0.000394593 -0.000000267 0.000162795 8 1 -0.000025797 0.000003829 0.000017328 9 1 -0.000030582 -0.000002797 0.000004897 10 6 -0.000446449 0.000001558 0.000198380 11 1 -0.000041443 0.000002357 0.000016528 12 1 -0.000038119 -0.000002227 0.000019664 13 1 -0.000036706 0.000000210 0.000016019 14 1 -0.000041391 0.000000068 0.000018775 15 6 0.000722148 0.000000734 -0.000379749 16 1 0.000081218 -0.000004508 -0.000037272 17 6 0.000723982 -0.000003908 -0.000379338 18 1 0.000081684 0.000004185 -0.000037124 19 8 0.000553481 0.000001112 -0.000272985 20 8 0.000557444 -0.000001444 -0.000270954 21 6 0.000158621 0.000001013 0.000123566 22 1 -0.000012299 0.000000208 0.000068597 23 1 -0.000032583 0.000000099 -0.000033880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723982 RMS 0.000224024 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 = 0.000000040 at pt 59 Maximum DWI gradient std dev = 0.016815429 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 10.09192 # 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 -1.013150 -0.733475 1.504402 2 6 0 -1.628770 -1.429728 0.539604 3 6 0 -1.625929 1.429716 0.539035 4 6 0 -1.010640 0.732661 1.503455 5 1 0 -0.494425 -1.251610 2.307403 6 1 0 -0.488604 1.250074 2.304766 7 6 0 -2.364662 -0.779644 -0.608360 8 1 0 -1.930820 -1.148116 -1.548932 9 1 0 -3.398572 -1.153633 -0.614488 10 6 0 -2.368992 0.780585 -0.604839 11 1 0 -1.947253 1.155463 -1.548287 12 1 0 -3.404988 1.149073 -0.598387 13 1 0 -1.608749 2.518172 0.552289 14 1 0 -1.614502 -2.518215 0.553844 15 6 0 1.310220 0.665041 -1.300623 16 1 0 0.861902 1.394221 -1.956069 17 6 0 1.310362 -0.665352 -1.300515 18 1 0 0.862344 -1.394738 -1.955938 19 8 0 1.993509 1.149868 -0.193192 20 8 0 1.993699 -1.149862 -0.192965 21 6 0 2.653977 0.000101 0.332941 22 1 0 3.708544 0.000168 0.003871 23 1 0 2.584846 0.000198 1.423695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339624 0.000000 3 C 2.446799 2.859445 0.000000 4 C 1.466139 2.446839 1.339616 0.000000 5 H 1.087358 2.107979 3.405427 2.202303 0.000000 6 H 2.202317 3.405454 2.107982 1.087354 2.501692 7 C 2.508482 1.510618 2.596827 2.929199 3.496028 8 H 3.215104 2.128972 3.331333 3.701503 4.116462 9 H 3.218146 2.130810 3.338647 3.707560 4.120814 10 C 2.929092 2.596759 1.510616 2.508450 4.015590 11 H 3.709386 3.338253 2.129642 3.220114 4.771902 12 H 3.699541 3.331694 2.130151 3.213105 4.762170 13 H 3.440126 3.947971 1.088672 2.109620 4.305043 14 H 2.109616 1.088674 3.947975 3.440146 2.435945 15 C 3.901545 4.051191 3.548244 3.640580 4.466334 16 H 4.474122 4.517358 3.523650 3.989033 5.197811 17 C 3.642925 3.550888 4.049081 3.899197 4.076521 18 H 3.991077 3.526273 4.515964 4.472282 4.476314 19 O 3.933040 4.506907 3.703350 3.475282 4.267304 20 O 3.477869 3.706382 4.504637 3.930368 3.528874 21 C 3.918963 4.519850 4.517064 3.916142 3.921443 22 H 5.008414 5.551444 5.548568 5.005597 4.953600 23 H 3.672923 4.536614 4.533958 3.670203 3.439458 6 7 8 9 10 6 H 0.000000 7 C 4.015676 0.000000 8 H 4.762593 1.099393 0.000000 9 H 4.771558 1.099488 1.739975 0.000000 10 C 3.496010 1.560239 2.191619 2.191192 0.000000 11 H 4.120999 2.191422 2.303638 2.882747 1.099315 12 H 4.116285 2.191421 2.890292 2.302771 1.099597 13 H 2.435975 3.576884 4.237986 4.248174 2.221738 14 H 4.305041 2.221731 2.529604 2.531796 3.576854 15 C 4.071470 4.008877 3.722033 5.094219 3.746207 16 H 4.472065 4.117369 3.798491 5.142279 3.555426 17 C 4.461299 3.741382 3.286340 4.783629 4.014019 18 H 5.193621 3.550757 2.833415 4.473592 4.122988 19 O 3.522885 4.784249 4.745432 5.878617 4.397413 20 O 4.261477 4.393737 4.152168 5.408722 4.788459 21 C 3.914887 5.165345 5.087260 6.233945 5.169024 22 H 4.946962 6.153597 5.960887 7.226667 6.157599 23 H 3.432866 5.406943 5.526878 6.425481 5.409664 11 12 13 14 15 11 H 0.000000 12 H 1.739927 0.000000 13 H 2.526654 2.534751 0.000000 14 H 4.245656 4.240575 5.036390 0.000000 15 C 3.303479 4.791723 3.922723 4.703845 0.000000 16 H 2.848621 4.484390 3.695841 5.266821 1.078101 17 C 3.740162 5.100946 4.699885 3.927668 1.330393 18 H 3.816221 5.150150 5.263874 3.700807 2.207424 19 O 4.167244 5.413683 3.924827 5.199100 1.388649 20 O 4.762617 5.881777 5.194950 3.930550 2.233366 21 C 5.103449 6.236872 4.955767 4.960910 2.217287 22 H 5.977620 7.230839 5.908867 5.914350 2.809933 23 H 5.541411 6.425484 4.968479 4.973285 3.080357 16 17 18 19 20 16 H 0.000000 17 C 2.207422 0.000000 18 H 2.788960 1.078102 0.000000 19 O 2.109023 2.233356 3.295729 0.000000 20 O 3.295733 1.388656 2.109029 2.299730 0.000000 21 C 3.224076 2.217275 3.224049 1.426533 1.426520 22 H 3.726676 2.809914 3.726590 2.074123 2.074128 23 H 4.041614 3.080355 4.041631 2.070204 2.070190 21 22 23 21 C 0.000000 22 H 1.104716 0.000000 23 H 1.092943 1.810690 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7680676 0.7497691 0.7244876 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 608.3957564760 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= -0.000395 0.000001 0.000293 Rot= 1.000000 -0.000005 0.000051 -0.000003 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.524926396 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-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 4.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-07 5.71D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 2.01D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-13 4.91D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.26D-17 1.51D-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 -0.000394720 -0.000000403 0.000172287 2 6 -0.000419283 -0.000001826 0.000186072 3 6 -0.000378649 0.000002510 0.000163600 4 6 -0.000356389 -0.000000498 0.000149288 5 1 -0.000036028 0.000000190 0.000015858 6 1 -0.000028352 -0.000000257 0.000011319 7 6 -0.000338654 0.000000012 0.000135445 8 1 -0.000019019 0.000005522 0.000016724 9 1 -0.000024337 -0.000003534 0.000000063 10 6 -0.000415567 0.000001649 0.000187972 11 1 -0.000042178 0.000003644 0.000015463 12 1 -0.000035633 -0.000003876 0.000021896 13 1 -0.000031543 0.000000212 0.000013581 14 1 -0.000038497 0.000000195 0.000017695 15 6 0.000654523 0.000000077 -0.000341724 16 1 0.000074256 -0.000004649 -0.000032902 17 6 0.000656995 -0.000004318 -0.000341279 18 1 0.000074880 0.000004266 -0.000032672 19 8 0.000496201 -0.000000520 -0.000246270 20 8 0.000501759 -0.000000059 -0.000243854 21 6 0.000142649 0.000001267 0.000104320 22 1 -0.000014064 0.000000282 0.000061042 23 1 -0.000028349 0.000000111 -0.000033924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656995 RMS 0.000202476 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 = 0.000000034 at pt 64 Maximum DWI gradient std dev = 0.017840384 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 10.35751 # 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 -1.022634 -0.733515 1.508558 2 6 0 -1.638759 -1.429763 0.544086 3 6 0 -1.634665 1.429778 0.542804 4 6 0 -1.018932 0.732685 1.506900 5 1 0 -0.504943 -1.251641 2.312247 6 1 0 -0.496280 1.250033 2.307866 7 6 0 -2.372315 -0.779607 -0.605335 8 1 0 -1.934481 -1.146370 -1.544768 9 1 0 -3.405561 -1.155253 -0.615410 10 6 0 -2.379052 0.780626 -0.600197 11 1 0 -1.959729 1.156953 -1.544136 12 1 0 -3.415554 1.147715 -0.591201 13 1 0 -1.617281 2.518227 0.555917 14 1 0 -1.625628 -2.518251 0.559007 15 6 0 1.325538 0.664968 -1.308888 16 1 0 0.881287 1.394130 -1.967152 17 6 0 1.325762 -0.665403 -1.308759 18 1 0 0.881966 -1.394846 -1.967023 19 8 0 2.002136 1.150040 -0.197526 20 8 0 2.002446 -1.150046 -0.197249 21 6 0 2.657176 0.000138 0.335365 22 1 0 3.715110 0.000260 0.017468 23 1 0 2.576749 0.000251 1.425399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339618 0.000000 3 C 2.446855 2.859545 0.000000 4 C 1.466205 2.446912 1.339608 0.000000 5 H 1.087371 2.107999 3.405468 2.202344 0.000000 6 H 2.202363 3.405508 2.108002 1.087364 2.501693 7 C 2.508446 1.510621 2.596870 2.929199 3.496023 8 H 3.213209 2.128633 3.329322 3.698886 4.114758 9 H 3.219851 2.131050 3.340646 3.710055 4.122384 10 C 2.929051 2.596774 1.510617 2.508403 4.015560 11 H 3.710923 3.339879 2.129652 3.220857 4.773826 12 H 3.697848 3.330056 2.130046 3.212177 4.760103 13 H 3.440197 3.948067 1.088667 2.109633 4.305102 14 H 2.109627 1.088669 3.948073 3.440227 2.435997 15 C 3.925260 4.075350 3.574423 3.664667 4.487390 16 H 4.498038 4.542172 3.554035 4.014645 5.218716 17 C 3.668361 3.578501 4.072124 3.921756 4.099615 18 H 4.018024 3.558222 4.539952 4.495324 4.500686 19 O 3.950663 4.523438 3.721916 3.493723 4.283979 20 O 3.497768 3.726419 4.520149 3.946837 3.548928 21 C 3.931365 4.532465 4.528443 3.927198 3.933702 22 H 5.020757 5.566526 5.562337 5.016573 4.964083 23 H 3.674356 4.537859 4.534151 3.670425 3.442464 6 7 8 9 10 6 H 0.000000 7 C 4.015679 0.000000 8 H 4.759617 1.099431 0.000000 9 H 4.774395 1.099458 1.740075 0.000000 10 C 3.495998 1.560255 2.191613 2.191250 0.000000 11 H 4.121682 2.191309 2.303461 2.880843 1.099306 12 H 4.115485 2.191602 2.892351 2.303117 1.099624 13 H 2.436038 3.576911 4.235890 4.250224 2.221746 14 H 4.305101 2.221737 2.530478 2.530846 3.576868 15 C 4.091727 4.031860 3.736885 5.116386 3.773540 16 H 4.493799 4.143139 3.815901 5.167555 3.588142 17 C 4.479811 3.766114 3.303969 4.806880 4.039641 18 H 5.212448 3.580929 2.858743 4.501905 4.151521 19 O 3.539642 4.798506 4.752422 5.893402 4.415135 20 O 4.275466 4.409341 4.161156 5.424152 4.804933 21 C 3.923937 5.175779 5.092416 6.244652 5.181508 22 H 4.954156 6.168697 5.972707 7.241526 6.174892 23 H 3.432814 5.406042 5.521579 6.425583 5.410359 11 12 13 14 15 11 H 0.000000 12 H 1.739999 0.000000 13 H 2.525977 2.535344 0.000000 14 H 4.247582 4.238646 5.036486 0.000000 15 C 3.330221 4.819344 3.946169 4.725600 0.000000 16 H 2.882111 4.518496 3.724555 5.288935 1.078123 17 C 3.764416 5.126632 4.719536 3.953770 1.330371 18 H 3.842621 5.179399 5.284279 3.732411 2.207426 19 O 4.184469 5.431975 3.942054 5.214343 1.388598 20 O 4.778617 5.898273 5.208254 3.950548 2.233433 21 C 5.117280 6.249281 4.965924 4.973400 2.217843 22 H 5.998362 7.248000 5.921527 5.929557 2.812670 23 H 5.543981 6.425811 4.968510 4.975285 3.079562 16 17 18 19 20 16 H 0.000000 17 C 2.207423 0.000000 18 H 2.788976 1.078125 0.000000 19 O 2.108900 2.233418 3.295807 0.000000 20 O 3.295814 1.388609 2.108911 2.300086 0.000000 21 C 3.224683 2.217826 3.224646 1.426648 1.426629 22 H 3.729899 2.812645 3.729776 2.074246 2.074253 23 H 4.040655 3.079560 4.040683 2.070285 2.070264 21 22 23 21 C 0.000000 22 H 1.104665 0.000000 23 H 1.092997 1.810563 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7648772 0.7434052 0.7190356 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 607.3790643772 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= -0.000390 0.000002 0.000287 Rot= 1.000000 -0.000009 0.000050 -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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.525051902 A.U. after 9 cycles NFock= 9 Conv=0.70D-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=164638431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-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 4.73D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-07 5.80D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-10 2.12D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-13 5.12D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.22D-17 1.51D-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 -0.000371262 -0.000000025 0.000166112 2 6 -0.000390445 -0.000001471 0.000174338 3 6 -0.000327175 0.000002454 0.000139320 4 6 -0.000311631 -0.000001367 0.000130172 5 1 -0.000035510 0.000000323 0.000015954 6 1 -0.000023537 -0.000000366 0.000008942 7 6 -0.000278183 0.000000176 0.000103030 8 1 -0.000010498 0.000008997 0.000017926 9 1 -0.000015527 -0.000004444 -0.000007097 10 6 -0.000397983 0.000002065 0.000184500 11 1 -0.000046506 0.000005293 0.000015765 12 1 -0.000033299 -0.000007009 0.000026760 13 1 -0.000025944 0.000000178 0.000010830 14 1 -0.000036767 0.000000450 0.000017250 15 6 0.000591893 -0.000000882 -0.000307146 16 1 0.000067728 -0.000004773 -0.000028899 17 6 0.000595291 -0.000005107 -0.000306558 18 1 0.000068596 0.000004302 -0.000028523 19 8 0.000443395 -0.000001909 -0.000222627 20 8 0.000451351 0.000000947 -0.000219541 21 6 0.000126734 0.000001637 0.000088782 22 1 -0.000015848 0.000000395 0.000054649 23 1 -0.000024870 0.000000136 -0.000033939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595291 RMS 0.000182972 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 = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.019162625 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 10.62306 # 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 -1.032559 -0.733556 1.513020 2 6 0 -1.649101 -1.429785 0.548803 3 6 0 -1.642803 1.429845 0.546258 4 6 0 -1.026756 0.732697 1.510106 5 1 0 -0.516567 -1.251690 2.317815 6 1 0 -0.502906 1.249960 2.310356 7 6 0 -2.378891 -0.779529 -0.602964 8 1 0 -1.934668 -1.143372 -1.540605 9 1 0 -3.410996 -1.157951 -0.619449 10 6 0 -2.389872 0.780677 -0.594986 11 1 0 -1.975446 1.159645 -1.540007 12 1 0 -3.427300 1.145161 -0.580969 13 1 0 -1.624659 2.518282 0.558887 14 1 0 -1.637569 -2.518272 0.564687 15 6 0 1.340732 0.664859 -1.317083 16 1 0 0.900539 1.393981 -1.978144 17 6 0 1.341083 -0.665489 -1.316923 18 1 0 0.901599 -1.395008 -1.978023 19 8 0 2.010597 1.150197 -0.201829 20 8 0 2.011100 -1.150225 -0.201475 21 6 0 2.660281 0.000193 0.337658 22 1 0 3.721406 0.000405 0.030759 23 1 0 2.568762 0.000330 1.426869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339616 0.000000 3 C 2.446902 2.859639 0.000000 4 C 1.466268 2.446987 1.339601 0.000000 5 H 1.087385 2.108021 3.405503 2.202380 0.000000 6 H 2.202411 3.405564 2.108024 1.087373 2.501698 7 C 2.508408 1.510627 2.596896 2.929191 3.496017 8 H 3.210354 2.128193 3.325903 3.694696 4.112195 9 H 3.222499 2.131427 3.343961 3.714049 4.124806 10 C 2.928974 2.596756 1.510619 2.508346 4.015495 11 H 3.714057 3.342870 2.129827 3.222652 4.777620 12 H 3.694476 3.326969 2.129817 3.210192 4.756071 13 H 3.440262 3.948156 1.088661 2.109649 4.305158 14 H 2.109641 1.088664 3.948164 3.440307 2.436049 15 C 3.949374 4.099776 3.599823 3.688171 4.509457 16 H 4.522334 4.567251 3.583641 4.039759 5.240517 17 C 3.694237 3.606422 4.094563 3.943816 4.123811 18 H 4.045475 3.590561 4.563527 4.518045 4.526142 19 O 3.968631 4.540170 3.739675 3.511487 4.301653 20 O 3.518091 3.746750 4.535071 3.962761 3.570184 21 C 3.944227 4.545347 4.539157 3.937694 3.947225 22 H 5.033486 5.581770 5.575282 5.026904 4.975819 23 H 3.676346 4.539449 4.533902 3.670292 3.446823 6 7 8 9 10 6 H 0.000000 7 C 4.015666 0.000000 8 H 4.754774 1.099493 0.000000 9 H 4.778994 1.099417 1.740197 0.000000 10 C 3.495981 1.560265 2.191659 2.191249 0.000000 11 H 4.123327 2.191167 2.303378 2.877410 1.099286 12 H 4.113736 2.191820 2.895899 2.303491 1.099683 13 H 2.436107 3.576915 4.232219 4.253724 2.221766 14 H 4.305159 2.221755 2.531970 2.529367 3.576852 15 C 4.110919 4.053618 3.748054 5.136950 3.801611 16 H 4.514602 4.167724 3.829882 5.191122 3.621612 17 C 4.497376 3.789584 3.317974 4.828172 4.066032 18 H 5.230553 3.609877 2.880810 4.527736 4.180930 19 O 3.555098 4.811689 4.755828 5.907252 4.433424 20 O 4.288404 4.423870 4.166821 5.438188 4.822011 21 C 3.931819 5.185169 5.094032 6.254418 5.194518 22 H 4.960117 6.182517 5.980684 7.255048 6.192584 23 H 3.431802 5.404412 5.513151 6.425460 5.411552 11 12 13 14 15 11 H 0.000000 12 H 1.740070 0.000000 13 H 2.524738 2.536582 0.000000 14 H 4.250997 4.235140 5.036574 0.000000 15 C 3.360289 4.848369 3.968373 4.748017 0.000000 16 H 2.918590 4.554580 3.751960 5.311658 1.078142 17 C 3.792130 5.153403 4.738216 3.980657 1.330348 18 H 3.872402 5.209950 5.303936 3.764900 2.207427 19 O 4.204682 5.451101 3.957959 5.230137 1.388547 20 O 4.797887 5.915151 5.220617 3.971314 2.233497 21 C 5.134191 6.262066 4.974980 4.986553 2.218368 22 H 6.022065 7.265581 5.932878 5.945370 2.815277 23 H 5.549432 6.426104 4.967722 4.977945 3.078787 16 17 18 19 20 16 H 0.000000 17 C 2.207421 0.000000 18 H 2.788989 1.078146 0.000000 19 O 2.108780 2.233472 3.295878 0.000000 20 O 3.295889 1.388566 2.108800 2.300423 0.000000 21 C 3.225255 2.218344 3.225202 1.426760 1.426731 22 H 3.732966 2.815244 3.732787 2.074364 2.074375 23 H 4.039721 3.078783 4.039764 2.070363 2.070331 21 22 23 21 C 0.000000 22 H 1.104615 0.000000 23 H 1.093050 1.810445 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7617554 0.7371784 0.7136883 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 606.3827691505 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= -0.000383 0.000004 0.000281 Rot= 1.000000 -0.000016 0.000049 -0.000007 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.525165986 A.U. after 9 cycles NFock= 9 Conv=0.83D-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=164638431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-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 4.69D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-07 5.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-10 2.21D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-13 5.29D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.17D-17 1.51D-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 -0.000358076 0.000000917 0.000165666 2 6 -0.000374511 -0.000001247 0.000167021 3 6 -0.000270906 0.000002806 0.000109691 4 6 -0.000260313 -0.000003186 0.000106494 5 1 -0.000037024 0.000000764 0.000016721 6 1 -0.000017335 -0.000000742 0.000005312 7 6 -0.000206089 -0.000000214 0.000057685 8 1 0.000000770 0.000016877 0.000024465 9 1 0.000000682 -0.000004681 -0.000018759 10 6 -0.000403125 0.000003480 0.000191127 11 1 -0.000058416 0.000006579 0.000020484 12 1 -0.000028688 -0.000013987 0.000036488 13 1 -0.000019137 -0.000000087 0.000007279 14 1 -0.000036876 0.000001076 0.000017810 15 6 0.000533530 -0.000002358 -0.000275557 16 1 0.000061476 -0.000004891 -0.000025326 17 6 0.000538435 -0.000006621 -0.000274735 18 1 0.000062758 0.000004229 -0.000024735 19 8 0.000394559 -0.000003132 -0.000201686 20 8 0.000406413 0.000001432 -0.000197312 21 6 0.000111259 0.000002238 0.000076383 22 1 -0.000017382 0.000000573 0.000049156 23 1 -0.000022004 0.000000176 -0.000033672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538435 RMS 0.000166064 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 = 0.000000031 at pt 10 Maximum DWI gradient std dev = 0.021530354 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 10.88845 # 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 -1.043094 -0.733595 1.517912 2 6 0 -1.659984 -1.429780 0.553877 3 6 0 -1.649712 1.429922 0.549040 4 6 0 -1.033497 0.732691 1.512718 5 1 0 -0.529999 -1.251756 2.324562 6 1 0 -0.507305 1.249824 2.311527 7 6 0 -2.383365 -0.779357 -0.601851 8 1 0 -1.928259 -1.137953 -1.536437 9 1 0 -3.413384 -1.162646 -0.629358 10 6 0 -2.402054 0.780732 -0.588736 11 1 0 -1.997218 1.164534 -1.535929 12 1 0 -3.441155 1.140312 -0.565023 13 1 0 -1.629807 2.518336 0.560559 14 1 0 -1.650951 -2.518265 0.571268 15 6 0 1.355412 0.664687 -1.325014 16 1 0 0.919125 1.393730 -1.988770 17 6 0 1.355971 -0.665639 -1.324804 18 1 0 0.920816 -1.395267 -1.988673 19 8 0 2.018670 1.150332 -0.206018 20 8 0 2.019488 -1.150406 -0.205540 21 6 0 2.663191 0.000276 0.339801 22 1 0 3.727283 0.000638 0.043538 23 1 0 2.560979 0.000449 1.428110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339623 0.000000 3 C 2.446938 2.859725 0.000000 4 C 1.466327 2.447069 1.339600 0.000000 5 H 1.087402 2.108053 3.405531 2.202415 0.000000 6 H 2.202464 3.405625 2.108053 1.087382 2.501717 7 C 2.508349 1.510641 2.596866 2.929136 3.496001 8 H 3.205630 2.127568 3.319757 3.687446 4.107968 9 H 3.226937 2.132091 3.349712 3.720841 4.128861 10 C 2.928809 2.596651 1.510629 2.508259 4.015334 11 H 3.720106 3.348355 2.130326 3.226375 4.784829 12 H 3.687932 3.321127 2.129385 3.206241 4.748319 13 H 3.440321 3.948237 1.088656 2.109673 4.305215 14 H 2.109661 1.088661 3.948250 3.440391 2.436108 15 C 3.973695 4.124275 3.623318 3.710019 4.532873 16 H 4.546716 4.592283 3.611192 4.063265 5.263401 17 C 3.720372 3.634466 4.115434 3.964394 4.149493 18 H 4.073191 3.623021 4.585771 4.539524 4.552961 19 O 3.986918 4.557073 3.755703 3.527634 4.320830 20 O 3.538845 3.767397 4.548682 3.977333 3.593267 21 C 3.957658 4.558589 4.548494 3.946855 3.962741 22 H 5.046719 5.597249 5.586632 5.035813 4.989590 23 H 3.679161 4.541626 4.532777 3.669277 3.453373 6 7 8 9 10 6 H 0.000000 7 C 4.015588 0.000000 8 H 4.746305 1.099620 0.000000 9 H 4.786868 1.099366 1.740402 0.000000 10 C 3.495947 1.560257 2.191797 2.191155 0.000000 11 H 4.126746 2.190964 2.303519 2.871091 1.099259 12 H 4.110232 2.192124 2.902239 2.304024 1.099814 13 H 2.436190 3.576846 4.225507 4.259891 2.221826 14 H 4.305220 2.221809 2.534675 2.526930 3.576751 15 C 4.127534 4.072675 3.751894 5.154076 3.830682 16 H 4.532986 4.189545 3.836876 5.210920 3.655966 17 C 4.512616 3.810279 3.324761 4.845349 4.093475 18 H 5.246690 3.635963 2.896197 4.548311 4.211444 19 O 3.567700 4.822685 4.752316 5.919146 4.452626 20 O 4.299001 4.436198 4.166071 5.449391 4.840059 21 C 3.937146 5.192520 5.088934 6.262301 5.208455 22 H 4.963464 6.193943 5.981460 7.266026 6.211045 23 H 3.428663 5.401423 5.498886 6.424871 5.413705 11 12 13 14 15 11 H 0.000000 12 H 1.740173 0.000000 13 H 2.522506 2.539068 0.000000 14 H 4.257133 4.228614 5.036656 0.000000 15 C 3.396242 4.879638 3.987849 4.771298 0.000000 16 H 2.960177 4.593835 3.776357 5.335052 1.078157 17 C 3.825961 5.181809 4.754699 4.008602 1.330325 18 H 3.908002 5.242398 5.321705 3.798474 2.207425 19 O 4.230393 5.471625 3.971204 5.246798 1.388494 20 O 4.823153 5.932558 5.231054 3.993318 2.233558 21 C 5.156866 6.275463 4.981886 5.000844 2.218860 22 H 6.051386 7.283935 5.941761 5.962279 2.817741 23 H 5.560375 6.426311 4.965388 4.981812 3.078034 16 17 18 19 20 16 H 0.000000 17 C 2.207415 0.000000 18 H 2.788997 1.078165 0.000000 19 O 2.108660 2.233518 3.295939 0.000000 20 O 3.295957 1.388527 2.108697 2.300738 0.000000 21 C 3.225790 2.218824 3.225709 1.426869 1.426821 22 H 3.735870 2.817695 3.735597 2.074471 2.074489 23 H 4.038809 3.078027 4.038881 2.070435 2.070384 21 22 23 21 C 0.000000 22 H 1.104565 0.000000 23 H 1.093097 1.810333 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7588031 0.7312368 0.7085741 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 605.4316188008 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= -0.000367 0.000006 0.000272 Rot= 1.000000 -0.000030 0.000047 -0.000012 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.525272117 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=164638431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-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= 1.43D-02 4.59D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-07 5.97D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-10 2.30D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-13 5.40D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.11D-17 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000363155 0.000004270 0.000176346 2 6 -0.000382772 -0.000001771 0.000165027 3 6 -0.000205719 0.000004583 0.000066603 4 6 -0.000195111 -0.000007821 0.000074129 5 1 -0.000042683 0.000002232 0.000018334 6 1 -0.000008723 -0.000002048 -0.000001216 7 6 -0.000111330 -0.000002899 -0.000018601 8 1 0.000014308 0.000036626 0.000048398 9 1 0.000038823 -0.000000168 -0.000038783 10 6 -0.000452547 0.000007996 0.000211152 11 1 -0.000087988 0.000003351 0.000040775 12 1 -0.000011502 -0.000031710 0.000055071 13 1 -0.000009838 -0.000001298 0.000002070 14 1 -0.000040295 0.000002869 0.000020193 15 6 0.000480238 -0.000004829 -0.000247786 16 1 0.000055388 -0.000004967 -0.000022523 17 6 0.000488155 -0.000009460 -0.000246653 18 1 0.000057489 0.000003878 -0.000021674 19 8 0.000349468 -0.000004141 -0.000183325 20 8 0.000368115 0.000000974 -0.000176687 21 6 0.000096795 0.000003209 0.000066886 22 1 -0.000017417 0.000000877 0.000044151 23 1 -0.000019699 0.000000246 -0.000031887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488155 RMS 0.000154773 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 = 0.000000027 at pt 95 Maximum DWI gradient std dev = 0.041430269 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26484 NET REACTION COORDINATE UP TO THIS POINT = 11.15329 # 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 -1.054125 -0.733612 1.523217 2 6 0 -1.671327 -1.429727 0.559298 3 6 0 -1.654293 1.430015 0.550512 4 6 0 -1.038047 0.732658 1.514099 5 1 0 -0.545781 -1.251801 2.332886 6 1 0 -0.507648 1.249584 2.310271 7 6 0 -2.384075 -0.778985 -0.602883 8 1 0 -1.910921 -1.128456 -1.532253 9 1 0 -3.410332 -1.170408 -0.648800 10 6 0 -2.416065 0.780726 -0.580957 11 1 0 -2.028459 1.172744 -1.531980 12 1 0 -3.457906 1.131590 -0.540031 13 1 0 -1.631067 2.518379 0.559931 14 1 0 -1.666238 -2.518194 0.579063 15 6 0 1.368524 0.664418 -1.332125 16 1 0 0.935652 1.393328 -1.998270 17 6 0 1.369413 -0.665885 -1.331847 18 1 0 0.938363 -1.395668 -1.998243 19 8 0 2.025748 1.150421 -0.209800 20 8 0 2.027069 -1.150591 -0.209142 21 6 0 2.665695 0.000390 0.341686 22 1 0 3.732349 0.000996 0.054986 23 1 0 2.553893 0.000612 1.429087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339647 0.000000 3 C 2.446966 2.859806 0.000000 4 C 1.466387 2.447161 1.339614 0.000000 5 H 1.087427 2.108110 3.405554 2.202457 0.000000 6 H 2.202534 3.405695 2.108104 1.087394 2.501778 7 C 2.508212 1.510674 2.596648 2.928902 3.495943 8 H 3.197796 2.126677 3.309009 3.675039 4.100990 9 H 3.234217 2.133280 3.359200 3.731960 4.135545 10 C 2.928421 2.596327 1.510661 2.508088 4.014924 11 H 3.730650 3.357653 2.131422 3.233139 4.797284 12 H 3.676158 3.310699 2.128700 3.199111 4.734414 13 H 3.440382 3.948311 1.088652 2.109717 4.305284 14 H 2.109702 1.088659 3.948331 3.440488 2.436200 15 C 3.997086 4.147724 3.642510 3.727899 4.557276 16 H 4.569897 4.615965 3.633930 4.082733 5.286801 17 C 3.745600 3.661419 4.132659 3.981356 4.176306 18 H 4.099879 3.654129 4.604618 4.557687 4.580617 19 O 4.004816 4.573516 3.768150 3.540226 4.341508 20 O 3.559311 3.787684 4.559498 3.988875 3.618246 21 C 3.971377 4.571909 4.555187 3.953286 3.980758 22 H 5.060206 5.612577 5.594958 5.041926 5.006069 23 H 3.683170 4.544765 4.530333 3.666764 3.463145 6 7 8 9 10 6 H 0.000000 7 C 4.015287 0.000000 8 H 4.731727 1.099879 0.000000 9 H 4.799795 1.099329 1.740829 0.000000 10 C 3.495867 1.560193 2.192056 2.190911 0.000000 11 H 4.132997 2.190645 2.304199 2.860059 1.099254 12 H 4.103921 2.192569 2.912984 2.305057 1.100097 13 H 2.436309 3.576557 4.213663 4.270124 2.222000 14 H 4.305295 2.221966 2.539468 2.523101 3.576417 15 C 4.138779 4.086221 3.742887 5.164396 3.860168 16 H 4.546131 4.205548 3.831389 5.223159 3.690266 17 C 4.522986 3.825291 3.318844 4.854592 4.121452 18 H 5.258479 3.655944 2.899477 4.558826 4.242355 19 O 3.574730 4.829458 4.737038 5.927052 4.472599 20 O 4.305006 4.444244 4.154380 5.455183 4.858978 21 C 3.937756 5.196134 5.072608 6.266573 5.223455 22 H 4.962143 6.200951 5.970048 7.272235 6.230200 23 H 3.421908 5.396314 5.475299 6.423464 5.417503 11 12 13 14 15 11 H 0.000000 12 H 1.740395 0.000000 13 H 2.518878 2.543706 0.000000 14 H 4.267403 4.217033 5.036732 0.000000 15 C 3.440615 4.913257 4.001823 4.794939 0.000000 16 H 3.008660 4.636628 3.794493 5.358403 1.078164 17 C 3.868610 5.211612 4.766680 4.037054 1.330303 18 H 3.951731 5.276419 5.335353 3.832299 2.207421 19 O 4.264417 5.493621 3.979459 5.264201 1.388436 20 O 4.857478 5.950024 5.237821 4.016481 2.233614 21 C 5.188460 6.289318 4.984983 5.016499 2.219286 22 H 6.089200 7.302880 5.946294 5.980445 2.819906 23 H 5.580301 6.426373 4.960693 4.987628 3.077342 16 17 18 19 20 16 H 0.000000 17 C 2.207403 0.000000 18 H 2.788998 1.078179 0.000000 19 O 2.108540 2.233547 3.295983 0.000000 20 O 3.296013 1.388495 2.108607 2.301013 0.000000 21 C 3.226255 2.219230 3.226131 1.426969 1.426890 22 H 3.738444 2.819841 3.738017 2.074554 2.074584 23 H 4.037963 3.077332 4.038084 2.070495 2.070412 21 22 23 21 C 0.000000 22 H 1.104513 0.000000 23 H 1.093133 1.810224 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7563062 0.7259870 0.7040458 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 604.5942864928 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= -0.000323 0.000011 0.000250 Rot= 1.000000 -0.000051 0.000043 -0.000021 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.525379310 A.U. after 10 cycles NFock= 10 Conv=0.40D-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=164638431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-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= 1.42D-02 4.42D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-07 6.06D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-10 2.34D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-13 5.44D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.04D-17 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.000398468 0.000015138 0.000205981 2 6 -0.000432524 -0.000004030 0.000167004 3 6 -0.000131229 0.000009522 -0.000003973 4 6 -0.000107901 -0.000019091 0.000027699 5 1 -0.000055762 0.000006228 0.000020619 6 1 0.000003104 -0.000005754 -0.000013616 7 6 0.000017416 -0.000011401 -0.000156088 8 1 0.000022959 0.000082650 0.000116071 9 1 0.000128520 0.000019715 -0.000070811 10 6 -0.000582242 0.000019382 0.000243810 11 1 -0.000153049 -0.000015876 0.000103019 12 1 0.000044156 -0.000074370 0.000086563 13 1 0.000003361 -0.000005099 -0.000006018 14 1 -0.000049150 0.000007352 0.000025548 15 6 0.000436190 -0.000009184 -0.000226949 16 1 0.000049300 -0.000004958 -0.000021005 17 6 0.000450406 -0.000013620 -0.000225862 18 1 0.000053227 0.000002886 -0.000020200 19 8 0.000308799 -0.000004558 -0.000168118 20 8 0.000339622 -0.000001506 -0.000158097 21 6 0.000084459 0.000004865 0.000060837 22 1 -0.000012993 0.000001367 0.000039085 23 1 -0.000018202 0.000000341 -0.000025500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582242 RMS 0.000159198 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 = 0.000000098 at pt 9 Maximum DWI gradient std dev = 0.105845149 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26381 NET REACTION COORDINATE UP TO THIS POINT = 11.41710 # 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 -1.064890 -0.733548 1.528519 2 6 0 -1.682379 -1.429603 0.564661 3 6 0 -1.655878 1.430116 0.550215 4 6 0 -1.039649 0.732603 1.513769 5 1 0 -0.563123 -1.251686 2.342354 6 1 0 -0.503103 1.249227 2.306031 7 6 0 -2.380161 -0.778275 -0.606302 8 1 0 -1.881811 -1.114304 -1.527887 9 1 0 -3.400538 -1.180923 -0.678136 10 6 0 -2.431276 0.780465 -0.571836 11 1 0 -2.069023 1.183829 -1.528106 12 1 0 -3.476586 1.118345 -0.505969 13 1 0 -1.627782 2.518381 0.556493 14 1 0 -1.682680 -2.518015 0.587654 15 6 0 1.378778 0.664067 -1.337705 16 1 0 0.948434 1.392794 -2.005684 17 6 0 1.380140 -0.666218 -1.337375 18 1 0 0.952609 -1.396188 -2.005846 19 8 0 2.031102 1.150445 -0.212761 20 8 0 2.033128 -1.150776 -0.211911 21 6 0 2.667572 0.000522 0.343173 22 1 0 3.736170 0.001479 0.064001 23 1 0 2.548236 0.000779 1.429792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339703 0.000000 3 C 2.446995 2.859878 0.000000 4 C 1.466443 2.447252 1.339664 0.000000 5 H 1.087458 2.108217 3.405574 2.202506 0.000000 6 H 2.202618 3.405758 2.108198 1.087409 2.501897 7 C 2.507867 1.510723 2.595979 2.928213 3.495757 8 H 3.186526 2.125546 3.292966 3.656771 4.091036 9 H 3.244183 2.135055 3.371974 3.746976 4.144791 10 C 2.927581 2.595549 1.510723 2.507721 4.013992 11 H 3.745340 3.370341 2.133251 3.242872 4.814554 12 H 3.658542 3.295068 2.127840 3.188542 4.713625 13 H 3.440454 3.948370 1.088646 2.109805 4.305369 14 H 2.109790 1.088655 3.948399 3.440596 2.436385 15 C 4.017471 4.168109 3.655162 3.739571 4.580821 16 H 4.589706 4.636139 3.649172 4.095715 5.308815 17 C 3.767765 3.685040 4.144275 3.992631 4.202314 18 H 4.123243 3.681275 4.617970 4.570398 4.607078 19 O 4.020777 4.588134 3.775470 3.547536 4.362207 20 O 3.577833 3.806021 4.566246 3.995879 3.643483 21 C 3.984367 4.584363 4.558380 3.955974 4.000267 22 H 5.072992 5.626662 5.599249 5.044285 5.024463 23 H 3.688315 4.548906 4.526725 3.662723 3.475916 6 7 8 9 10 6 H 0.000000 7 C 4.014448 0.000000 8 H 4.710206 1.100267 0.000000 9 H 4.817262 1.099297 1.741564 0.000000 10 C 3.495669 1.559958 2.192281 2.190391 0.000000 11 H 4.142099 2.190064 2.305746 2.843841 1.099264 12 H 4.094640 2.193030 2.927857 2.306959 1.100534 13 H 2.436501 3.575766 4.195899 4.283902 2.222404 14 H 4.305384 2.222320 2.546678 2.518149 3.575581 15 C 4.142547 4.092056 3.718900 5.165354 3.888009 16 H 4.551753 4.213236 3.811053 5.224937 3.722003 17 C 4.526581 3.832348 3.298091 4.853288 4.147991 18 H 5.263991 3.667138 2.888225 4.556209 4.271403 19 O 3.574390 4.830536 4.708454 5.929128 4.492064 20 O 4.304940 4.446507 4.130360 5.453715 4.877513 21 C 3.932589 5.194963 5.043867 6.265848 5.238683 22 H 4.955301 6.202163 5.944812 7.271963 6.248879 23 H 3.411318 5.389036 5.442113 6.420880 5.423095 11 12 13 14 15 11 H 0.000000 12 H 1.740771 0.000000 13 H 2.514214 2.550882 0.000000 14 H 4.281279 4.199669 5.036791 0.000000 15 C 3.491953 4.946990 4.008225 4.817175 0.000000 16 H 3.062155 4.680307 3.803760 5.379832 1.078163 17 C 3.918645 5.240581 4.772421 4.063958 1.330286 18 H 4.001873 5.309452 5.343019 3.863870 2.207416 19 O 4.306074 5.515581 3.981261 5.281140 1.388376 20 O 4.900040 5.965931 5.239792 4.039292 2.233661 21 C 5.228502 6.302480 4.983492 5.032643 2.219602 22 H 6.134576 7.320936 5.945530 5.998833 2.821542 23 H 5.609621 6.426088 4.953797 4.995416 3.076788 16 17 18 19 20 16 H 0.000000 17 C 2.207383 0.000000 18 H 2.788985 1.078190 0.000000 19 O 2.108430 2.233556 3.296004 0.000000 20 O 3.296048 1.388473 2.108543 2.301222 0.000000 21 C 3.226607 2.219519 3.226420 1.427053 1.426928 22 H 3.740431 2.821444 3.739779 2.074603 2.074649 23 H 4.037273 3.076775 4.037469 2.070541 2.070412 21 22 23 21 C 0.000000 22 H 1.104463 0.000000 23 H 1.093152 1.810130 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7546734 0.7219228 0.7005342 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 603.9588117150 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= -0.000241 0.000016 0.000212 Rot= 1.000000 -0.000069 0.000035 -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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.525505207 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.67D-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= 1.41D-02 4.26D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-04 2.46D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-07 6.15D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-10 2.31D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-13 5.32D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.94D-17 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467703 0.000035123 0.000254185 2 6 -0.000522577 -0.000006872 0.000174936 3 6 -0.000053641 0.000016888 -0.000103322 4 6 -0.000002211 -0.000035143 -0.000035421 5 1 -0.000076299 0.000012651 0.000024288 6 1 0.000018074 -0.000011796 -0.000032469 7 6 0.000185426 -0.000020030 -0.000349156 8 1 0.000018949 0.000150716 0.000221416 9 1 0.000263221 0.000053608 -0.000111875 10 6 -0.000796662 0.000031310 0.000297799 11 1 -0.000245212 -0.000049107 0.000208067 12 1 0.000137367 -0.000141592 0.000128888 13 1 0.000019947 -0.000011416 -0.000017492 14 1 -0.000063802 0.000014022 0.000034020 15 6 0.000406944 -0.000015641 -0.000215723 16 1 0.000043582 -0.000004580 -0.000020928 17 6 0.000431030 -0.000018951 -0.000215271 18 1 0.000050787 0.000001267 -0.000020845 19 8 0.000274557 -0.000004552 -0.000156035 20 8 0.000324842 -0.000005612 -0.000143308 21 6 0.000075218 0.000007068 0.000058771 22 1 -0.000004198 0.000002158 0.000034352 23 1 -0.000017641 0.000000482 -0.000014875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796662 RMS 0.000190543 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 = 0.000000346 at pt 9 Maximum DWI gradient std dev = 0.164714960 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26399 NET REACTION COORDINATE UP TO THIS POINT = 11.68109 # 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 -1.074930 -0.733366 1.533446 2 6 0 -1.692626 -1.429420 0.569579 3 6 0 -1.655258 1.430186 0.548478 4 6 0 -1.038945 0.732521 1.512006 5 1 0 -0.580825 -1.251294 2.352128 6 1 0 -0.495008 1.248737 2.299497 7 6 0 -2.372928 -0.777159 -0.611170 8 1 0 -1.845885 -1.096790 -1.523003 9 1 0 -3.385592 -1.192307 -0.712983 10 6 0 -2.446587 0.779748 -0.562024 11 1 0 -2.114651 1.195780 -1.523782 12 1 0 -3.495149 1.101623 -0.466798 13 1 0 -1.621365 2.518285 0.550891 14 1 0 -1.699196 -2.517713 0.596301 15 6 0 1.386356 0.663680 -1.341841 16 1 0 0.957688 1.392191 -2.011123 17 6 0 1.388316 -0.666593 -1.341492 18 1 0 0.963702 -1.396763 -2.011615 19 8 0 2.034841 1.150428 -0.214909 20 8 0 2.037754 -1.150936 -0.213895 21 6 0 2.668904 0.000680 0.344315 22 1 0 3.738903 0.002085 0.070716 23 1 0 2.543992 0.000945 1.430320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339806 0.000000 3 C 2.447019 2.859929 0.000000 4 C 1.466486 2.447337 1.339762 0.000000 5 H 1.087488 2.108391 3.405568 2.202545 0.000000 6 H 2.202697 3.405794 2.108357 1.087423 2.502058 7 C 2.507209 1.510769 2.594650 2.926862 3.495365 8 H 3.173063 2.124389 3.273069 3.634392 4.079324 9 H 3.255185 2.137129 3.385677 3.763282 4.155130 10 C 2.926082 2.594110 1.510790 2.507047 4.012292 11 H 3.761551 3.384072 2.135474 3.253883 4.833577 12 H 3.636704 3.275568 2.126955 3.175663 4.687840 13 H 3.440529 3.948393 1.088629 2.109954 4.305451 14 H 2.109939 1.088640 3.948433 3.440708 2.436698 15 C 4.034470 4.185059 3.662275 3.745833 4.602427 16 H 4.605811 4.652491 3.657935 4.102943 5.328507 17 C 3.786464 3.704902 4.151122 3.998946 4.226372 18 H 4.142894 3.704011 4.626518 4.578247 4.631304 19 O 4.034365 4.600548 3.778605 3.550358 4.381741 20 O 3.593935 3.821925 4.569655 3.999028 3.667629 21 C 3.996142 4.595528 4.558898 3.955659 4.019887 22 H 5.084629 5.639111 5.600420 5.043677 5.043397 23 H 3.694110 4.553653 4.522619 3.657774 3.490318 6 7 8 9 10 6 H 0.000000 7 C 4.012832 0.000000 8 H 4.683788 1.100625 0.000000 9 H 4.836239 1.099182 1.742398 0.000000 10 C 3.495271 1.559423 2.192194 2.189410 0.000000 11 H 4.152530 2.189077 2.308271 2.824118 1.099201 12 H 4.083488 2.193181 2.944258 2.309702 1.100978 13 H 2.436812 3.574240 4.173753 4.298647 2.223080 14 H 4.305472 2.222932 2.555775 2.512938 3.574011 15 C 4.140189 4.091713 3.685032 5.158647 3.913188 16 H 4.551082 4.214137 3.780649 5.218129 3.750208 17 C 4.524622 3.833086 3.267732 4.843717 4.172044 18 H 5.264237 3.671274 2.867491 4.543633 4.297509 19 O 3.568198 4.827115 4.671310 5.926008 4.510110 20 O 4.300053 4.444283 4.098701 5.446419 4.894696 21 C 3.923101 5.190189 5.007459 6.260832 5.253251 22 H 4.944452 6.198924 5.910780 7.266304 6.266211 23 H 3.398231 5.380449 5.403532 6.416975 5.429719 11 12 13 14 15 11 H 0.000000 12 H 1.741223 0.000000 13 H 2.509306 2.560018 0.000000 14 H 4.296206 4.177944 5.036804 0.000000 15 C 3.545882 4.978613 4.008538 4.837178 0.000000 16 H 3.116944 4.721983 3.805721 5.398614 1.078157 17 C 3.971453 5.266868 4.773127 4.088327 1.330275 18 H 4.054074 5.339451 5.345709 3.892143 2.207410 19 O 4.351263 5.535939 3.978106 5.296825 1.388320 20 O 4.946245 5.979213 5.238056 4.060700 2.233700 21 C 5.272613 6.313915 4.978697 5.048376 2.219825 22 H 6.183156 7.336852 5.940900 6.016522 2.822676 23 H 5.644227 6.425089 4.945765 5.004385 3.076396 16 17 18 19 20 16 H 0.000000 17 C 2.207360 0.000000 18 H 2.788960 1.078197 0.000000 19 O 2.108339 2.233551 3.296009 0.000000 20 O 3.296068 1.388464 2.108510 2.301366 0.000000 21 C 3.226865 2.219709 3.226603 1.427126 1.426944 22 H 3.741872 2.822538 3.740938 2.074632 2.074698 23 H 4.036763 3.076384 4.037056 2.070585 2.070399 21 22 23 21 C 0.000000 22 H 1.104425 0.000000 23 H 1.093165 1.810065 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7539991 0.7189550 0.6979663 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 603.5203567215 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= -0.000162 0.000019 0.000185 Rot= 1.000000 -0.000073 0.000026 -0.000052 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.525666422 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.67D-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= 1.40D-02 4.14D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-04 2.42D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-07 6.19D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-10 2.25D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-13 5.06D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.82D-17 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.000556572 0.000054279 0.000304318 2 6 -0.000620421 -0.000006018 0.000194949 3 6 0.000023713 0.000021635 -0.000201435 4 6 0.000104445 -0.000047588 -0.000110542 5 1 -0.000098646 0.000018291 0.000030668 6 1 0.000035379 -0.000017360 -0.000052581 7 6 0.000375677 -0.000007768 -0.000519620 8 1 0.000020731 0.000207412 0.000295894 9 1 0.000366349 0.000074408 -0.000152655 10 6 -0.001023195 0.000026598 0.000395257 11 1 -0.000321507 -0.000069014 0.000292780 12 1 0.000205910 -0.000201324 0.000173656 13 1 0.000037059 -0.000016826 -0.000030899 14 1 -0.000081282 0.000019307 0.000043144 15 6 0.000390778 -0.000024568 -0.000211378 16 1 0.000039540 -0.000004156 -0.000021459 17 6 0.000427773 -0.000025153 -0.000212133 18 1 0.000050751 -0.000000399 -0.000022046 19 8 0.000246919 -0.000005618 -0.000146413 20 8 0.000322694 -0.000009489 -0.000133204 21 6 0.000069063 0.000009553 0.000059258 22 1 0.000002375 0.000003206 0.000031412 23 1 -0.000017532 0.000000595 -0.000006970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023195 RMS 0.000234180 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 = 0.000000616 at pt 11 Maximum DWI gradient std dev = 0.163313327 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26496 NET REACTION COORDINATE UP TO THIS POINT = 11.94605 # 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 -1.084473 -0.733082 1.537997 2 6 0 -1.702256 -1.429176 0.574000 3 6 0 -1.653442 1.430215 0.545882 4 6 0 -1.036863 0.732379 1.509312 5 1 0 -0.598648 -1.250655 2.361879 6 1 0 -0.484761 1.248036 2.291485 7 6 0 -2.364005 -0.775594 -0.616599 8 1 0 -1.807676 -1.077116 -1.517463 9 1 0 -3.367612 -1.203189 -0.749705 10 6 0 -2.461596 0.778586 -0.551816 11 1 0 -2.162185 1.207404 -1.518465 12 1 0 -3.512592 1.082644 -0.425428 13 1 0 -1.613196 2.518072 0.543932 14 1 0 -1.715646 -2.517276 0.604719 15 6 0 1.392278 0.663249 -1.345101 16 1 0 0.964735 1.391515 -2.015360 17 6 0 1.394949 -0.667015 -1.344754 18 1 0 0.972895 -1.397406 -2.016261 19 8 0 2.037546 1.150383 -0.216550 20 8 0 2.041516 -1.151081 -0.215390 21 6 0 2.669905 0.000869 0.345250 22 1 0 3.740978 0.002810 0.075998 23 1 0 2.540637 0.001120 1.430756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339960 0.000000 3 C 2.447013 2.859946 0.000000 4 C 1.466515 2.447423 1.339903 0.000000 5 H 1.087516 2.108633 3.405511 2.202574 0.000000 6 H 2.202777 3.405806 2.108586 1.087434 2.502276 7 C 2.506250 1.510830 2.592654 2.924856 3.494782 8 H 3.158673 2.123506 3.250829 3.609680 4.067082 9 H 3.266084 2.139317 3.398786 3.779150 4.165498 10 C 2.923854 2.591963 1.510852 2.506042 4.009740 11 H 3.777421 3.397279 2.137754 3.264878 4.852193 12 H 3.612154 3.253523 2.126191 3.161508 4.658802 13 H 3.440598 3.948367 1.088602 2.110169 4.305524 14 H 2.110151 1.088616 3.948420 3.440828 2.437135 15 C 4.049234 4.199683 3.666124 3.748757 4.622610 16 H 4.619471 4.666254 3.662828 4.106600 5.346536 17 C 3.802914 3.722256 4.155185 4.002212 4.249023 18 H 4.160149 3.723829 4.632242 4.583097 4.653965 19 O 4.046341 4.611422 3.779286 3.550397 4.400318 20 O 3.608448 3.836184 4.571142 3.999805 3.690894 21 C 4.007080 4.605774 4.557918 3.953515 4.039374 22 H 5.095484 5.650433 5.599826 5.041272 5.062487 23 H 3.700268 4.558720 4.518365 3.652317 3.505573 6 7 8 9 10 6 H 0.000000 7 C 4.010435 0.000000 8 H 4.654516 1.100897 0.000000 9 H 4.854706 1.098991 1.743200 0.000000 10 C 3.494656 1.558588 2.191738 2.188026 0.000000 11 H 4.163066 2.187779 2.311863 2.802679 1.099064 12 H 4.071453 2.192908 2.960379 2.313268 1.101371 13 H 2.437272 3.571944 4.148801 4.312685 2.224018 14 H 4.305559 2.223835 2.566356 2.508043 3.571655 15 C 4.134006 4.087866 3.646681 5.147294 3.936362 16 H 4.546486 4.211105 3.745438 5.206112 3.775896 17 C 4.519177 3.830370 3.233391 4.829446 4.194216 18 H 5.261159 3.671595 2.843055 4.525692 4.321490 19 O 3.558343 4.821107 4.630319 5.919399 4.526910 20 O 4.292115 4.439659 4.064129 5.435704 4.910684 21 C 3.910904 5.183464 4.967945 6.253023 5.267055 22 H 4.931109 6.193256 5.873067 7.257291 6.282349 23 H 3.383591 5.371263 5.363060 6.411878 5.436670 11 12 13 14 15 11 H 0.000000 12 H 1.741807 0.000000 13 H 2.504540 2.570568 0.000000 14 H 4.310516 4.153268 5.036757 0.000000 15 C 3.600051 5.007937 4.005208 4.855587 0.000000 16 H 3.171503 4.761275 3.803267 5.415524 1.078151 17 C 4.024528 5.290598 4.770833 4.110926 1.330267 18 H 4.106284 5.366656 5.345412 3.918150 2.207405 19 O 4.397269 5.554480 3.972005 5.311558 1.388271 20 O 4.993152 5.990138 5.234135 4.081095 2.233731 21 C 5.317730 6.323563 4.971995 5.063737 2.219993 22 H 6.232231 7.350629 5.934028 6.033666 2.823490 23 H 5.680631 6.423138 4.937189 5.014041 3.076123 16 17 18 19 20 16 H 0.000000 17 C 2.207338 0.000000 18 H 2.788933 1.078203 0.000000 19 O 2.108266 2.233541 3.296007 0.000000 20 O 3.296080 1.388464 2.108498 2.301467 0.000000 21 C 3.227070 2.219841 3.226724 1.427193 1.426947 22 H 3.742968 2.823306 3.741715 2.074654 2.074739 23 H 4.036382 3.076112 4.036783 2.070634 2.070383 21 22 23 21 C 0.000000 22 H 1.104399 0.000000 23 H 1.093176 1.810025 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7541019 0.7166647 0.6959816 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 603.2130979890 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= -0.000111 0.000021 0.000180 Rot= 1.000000 -0.000073 0.000014 -0.000055 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.525867776 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.67D-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= 1.38D-02 4.09D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.98D-05 2.39D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.40D-07 6.19D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.60D-10 2.18D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-13 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.000647097 0.000067902 0.000343666 2 6 -0.000707320 -0.000001064 0.000213683 3 6 0.000092665 0.000023470 -0.000279634 4 6 0.000201079 -0.000057569 -0.000186581 5 1 -0.000119283 0.000022523 0.000037531 6 1 0.000052652 -0.000022443 -0.000070982 7 6 0.000549927 0.000030460 -0.000630744 8 1 0.000045878 0.000245783 0.000329168 9 1 0.000419836 0.000080434 -0.000183929 10 6 -0.001213744 0.000006387 0.000519896 11 1 -0.000379889 -0.000078753 0.000337135 12 1 0.000237702 -0.000240733 0.000210953 13 1 0.000052432 -0.000020905 -0.000044031 14 1 -0.000098519 0.000023331 0.000050233 15 6 0.000381492 -0.000034583 -0.000210511 16 1 0.000037949 -0.000004813 -0.000022282 17 6 0.000437353 -0.000032976 -0.000212368 18 1 0.000052431 -0.000001959 -0.000022849 19 8 0.000222875 -0.000008754 -0.000139389 20 8 0.000329051 -0.000013334 -0.000126557 21 6 0.000064780 0.000012533 0.000060679 22 1 0.000005318 0.000004400 0.000030087 23 1 -0.000017569 0.000000664 -0.000003175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213744 RMS 0.000274195 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 = 0.000000522 at pt 15 Maximum DWI gradient std dev = 0.146586362 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 12.21143 # 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 -1.093699 -0.732703 1.542223 2 6 0 -1.711483 -1.428849 0.577990 3 6 0 -1.651034 1.430222 0.542778 4 6 0 -1.033969 0.732169 1.505993 5 1 0 -0.616491 -1.249783 2.371470 6 1 0 -0.473199 1.247096 2.282476 7 6 0 -2.354222 -0.773549 -0.622143 8 1 0 -1.768819 -1.055731 -1.511065 9 1 0 -3.347679 -1.213125 -0.786865 10 6 0 -2.476278 0.777056 -0.541313 11 1 0 -2.210472 1.218196 -1.512043 12 1 0 -3.528679 1.062097 -0.383145 13 1 0 -1.604102 2.517756 0.536141 14 1 0 -1.732069 -2.516680 0.612805 15 6 0 1.397211 0.662753 -1.347852 16 1 0 0.970517 1.390747 -2.018935 17 6 0 1.400710 -0.667503 -1.347526 18 1 0 0.981032 -1.398138 -2.020262 19 8 0 2.039600 1.150290 -0.217883 20 8 0 2.044780 -1.151243 -0.216595 21 6 0 2.670707 0.001059 0.346057 22 1 0 3.742658 0.003611 0.080409 23 1 0 2.537824 0.001273 1.431137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340157 0.000000 3 C 2.446990 2.859927 0.000000 4 C 1.466537 2.447492 1.340087 0.000000 5 H 1.087543 2.108944 3.405411 2.202606 0.000000 6 H 2.202862 3.405775 2.108881 1.087445 2.502570 7 C 2.505009 1.510911 2.590004 2.922194 3.494028 8 H 3.143676 2.122888 3.226779 3.583187 4.054577 9 H 3.276565 2.141612 3.410841 3.794025 4.175621 10 C 2.920962 2.589164 1.510929 2.504742 4.006394 11 H 3.792326 3.409410 2.140144 3.275504 4.869638 12 H 3.585733 3.229674 2.125653 3.146630 4.627476 13 H 3.440668 3.948287 1.088566 2.110447 4.305597 14 H 2.110428 1.088582 3.948355 3.440951 2.437713 15 C 4.062569 4.212795 3.668146 3.749652 4.641783 16 H 4.631618 4.678383 3.665579 4.108140 5.363456 17 C 3.817981 3.738048 4.157745 4.003663 4.270724 18 H 4.175958 3.741857 4.636440 4.586166 4.675618 19 O 4.057241 4.621255 3.778590 3.548718 4.418136 20 O 3.621971 3.849408 4.571614 3.999156 3.713510 21 C 4.017459 4.615411 4.556167 3.950265 4.058642 22 H 5.105821 5.661023 5.598296 5.037782 5.081548 23 H 3.706619 4.563958 4.514157 3.646576 3.521232 6 7 8 9 10 6 H 0.000000 7 C 4.007252 0.000000 8 H 4.623050 1.101138 0.000000 9 H 4.871979 1.098780 1.744144 0.000000 10 C 3.493859 1.557500 2.190896 2.186426 0.000000 11 H 4.173407 2.186237 2.316419 2.780368 1.098897 12 H 4.059030 2.192274 2.975652 2.317841 1.101732 13 H 2.437869 3.568891 4.121648 4.325491 2.225226 14 H 4.305643 2.225012 2.578090 2.503702 3.568548 15 C 4.125430 4.082017 3.606046 5.132992 3.958219 16 H 4.539503 4.205841 3.707715 5.190854 3.800051 17 C 4.511556 3.825825 3.197402 4.812405 4.215183 18 H 5.256007 3.669982 2.817482 4.504802 4.344164 19 O 3.546170 4.813549 4.587254 5.910351 4.542804 20 O 4.282243 4.433773 4.028438 5.422882 4.925825 21 C 3.896982 5.175649 4.926976 6.243294 5.280252 22 H 4.916177 6.186235 5.833641 7.246067 6.297613 23 H 3.367954 5.361755 5.321746 6.405735 5.443677 11 12 13 14 15 11 H 0.000000 12 H 1.742541 0.000000 13 H 2.500320 2.582252 0.000000 14 H 4.323557 4.126423 5.036645 0.000000 15 C 3.653882 5.035329 3.999794 4.872921 0.000000 16 H 3.225741 4.798603 3.798319 5.431208 1.078145 17 C 4.077200 5.312290 4.766861 4.132391 1.330260 18 H 4.158027 5.391698 5.343439 3.942727 2.207399 19 O 4.443261 5.571429 3.964225 5.325617 1.388231 20 O 5.039801 5.999172 5.229006 4.100843 2.233756 21 C 5.362823 6.331661 4.964261 5.078838 2.220126 22 H 6.280993 7.362582 5.925914 6.050450 2.824096 23 H 5.717475 6.420236 4.928413 5.024116 3.075928 16 17 18 19 20 16 H 0.000000 17 C 2.207317 0.000000 18 H 2.788906 1.078208 0.000000 19 O 2.108209 2.233527 3.296001 0.000000 20 O 3.296086 1.388465 2.108490 2.301540 0.000000 21 C 3.227239 2.219931 3.226798 1.427255 1.426942 22 H 3.743816 2.823847 3.742232 2.074671 2.074774 23 H 4.036098 3.075915 4.036596 2.070685 2.070364 21 22 23 21 C 0.000000 22 H 1.104380 0.000000 23 H 1.093186 1.809998 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7548313 0.7147785 0.6943445 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 602.9916634491 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= -0.000073 0.000022 0.000183 Rot= 1.000000 -0.000073 0.000002 -0.000049 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.526107124 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=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.67D-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= 1.36D-02 4.03D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.82D-05 2.35D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-07 6.17D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-10 2.11D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-13 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732301 0.000080157 0.000372459 2 6 -0.000784575 0.000006893 0.000225002 3 6 0.000143366 0.000022635 -0.000344947 4 6 0.000283687 -0.000066019 -0.000261956 5 1 -0.000137435 0.000026114 0.000044070 6 1 0.000068558 -0.000026956 -0.000087783 7 6 0.000710332 0.000082846 -0.000706263 8 1 0.000074950 0.000275504 0.000348777 9 1 0.000453261 0.000082932 -0.000206784 10 6 -0.001376085 -0.000029865 0.000651897 11 1 -0.000426734 -0.000085862 0.000365103 12 1 0.000250913 -0.000267846 0.000239420 13 1 0.000064977 -0.000024121 -0.000056514 14 1 -0.000114394 0.000026696 0.000055439 15 6 0.000382078 -0.000042549 -0.000212256 16 1 0.000038639 -0.000006132 -0.000023362 17 6 0.000453978 -0.000043298 -0.000214571 18 1 0.000055158 -0.000003355 -0.000023765 19 8 0.000199763 -0.000013353 -0.000134540 20 8 0.000341301 -0.000017166 -0.000121100 21 6 0.000061705 0.000016172 0.000063300 22 1 0.000006592 0.000005785 0.000029625 23 1 -0.000017735 0.000000787 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376085 RMS 0.000310562 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 = 0.000000508 at pt 31 Maximum DWI gradient std dev = 0.124145602 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 12.47693 # 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 -1.102723 -0.732224 1.546180 2 6 0 -1.720405 -1.428444 0.581610 3 6 0 -1.648449 1.430196 0.539339 4 6 0 -1.030606 0.731899 1.502195 5 1 0 -0.634341 -1.248649 2.380885 6 1 0 -0.460809 1.245948 2.272680 7 6 0 -2.343932 -0.771063 -0.627600 8 1 0 -1.729955 -1.032887 -1.503676 9 1 0 -3.326253 -1.222053 -0.823834 10 6 0 -2.490711 0.775141 -0.530572 11 1 0 -2.259045 1.227897 -1.504486 12 1 0 -3.543429 1.040252 -0.340649 13 1 0 -1.594640 2.517324 0.527751 14 1 0 -1.748470 -2.515925 0.620552 15 6 0 1.401596 0.662210 -1.350310 16 1 0 0.975684 1.389912 -2.022196 17 6 0 1.405984 -0.668041 -1.350002 18 1 0 0.988603 -1.398937 -2.023888 19 8 0 2.041228 1.150165 -0.219007 20 8 0 2.047744 -1.151417 -0.217604 21 6 0 2.671383 0.001257 0.346801 22 1 0 3.744086 0.004479 0.084284 23 1 0 2.535350 0.001418 1.431496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340391 0.000000 3 C 2.446958 2.859857 0.000000 4 C 1.466557 2.447525 1.340313 0.000000 5 H 1.087571 2.109326 3.405278 2.202656 0.000000 6 H 2.202957 3.405682 2.109243 1.087457 2.502965 7 C 2.503483 1.511001 2.586694 2.918860 3.493104 8 H 3.128169 2.122492 3.201145 3.555111 4.041874 9 H 3.286484 2.143972 3.421650 3.807667 4.185370 10 C 2.917457 2.585751 1.511030 2.503181 4.002302 11 H 3.806010 3.420245 2.142656 3.285606 4.885597 12 H 3.557926 3.204440 2.125414 3.131363 4.594411 13 H 3.440747 3.948139 1.088520 2.110786 4.305674 14 H 2.110774 1.088540 3.948224 3.441073 2.438452 15 C 4.075011 4.224931 3.669244 3.749300 4.660283 16 H 4.642902 4.689545 3.667309 4.108468 5.379712 17 C 3.832180 3.752819 4.159539 4.003977 4.291801 18 H 4.190887 3.758751 4.639845 4.588129 4.696654 19 O 4.067395 4.630345 3.777198 3.545934 4.435360 20 O 3.634846 3.861922 4.571600 3.997603 3.735663 21 C 4.027454 4.624607 4.554106 3.946327 4.077692 22 H 5.115802 5.671091 5.596354 5.033617 5.100523 23 H 3.713079 4.569274 4.510157 3.640693 3.537081 6 7 8 9 10 6 H 0.000000 7 C 4.003262 0.000000 8 H 4.589628 1.101376 0.000000 9 H 4.887760 1.098568 1.745318 0.000000 10 C 3.492905 1.556183 2.189668 2.184701 0.000000 11 H 4.183416 2.184485 2.321869 2.757621 1.098711 12 H 4.046522 2.191345 2.989853 2.323501 1.102075 13 H 2.438596 3.565075 4.092554 4.336842 2.226699 14 H 4.305727 2.226433 2.590771 2.499951 3.564706 15 C 4.115260 4.074993 3.564195 5.116657 3.979294 16 H 4.531026 4.199353 3.668692 5.173499 3.823451 17 C 4.502455 3.820256 3.160830 4.793521 4.235383 18 H 5.249448 3.667375 2.791983 4.482119 4.366031 19 O 3.532403 4.804966 4.542897 5.899414 4.558090 20 O 4.271032 4.427143 3.992373 5.408544 4.940359 21 C 3.881867 5.167139 4.885232 6.232055 5.293004 22 H 4.900150 6.178367 5.793347 7.233170 6.312263 23 H 3.351628 5.352008 5.279947 6.398576 5.450655 11 12 13 14 15 11 H 0.000000 12 H 1.743379 0.000000 13 H 2.496806 2.594924 0.000000 14 H 4.335052 4.097827 5.036454 0.000000 15 C 3.707299 5.061186 3.993244 4.889556 0.000000 16 H 3.279900 4.834485 3.792078 5.446163 1.078138 17 C 4.129271 5.332330 4.761959 4.153112 1.330257 18 H 4.209186 5.415002 5.340515 3.966395 2.207395 19 O 4.488969 5.587063 3.955542 5.339184 1.388192 20 O 5.085826 6.006644 5.223234 4.120149 2.233780 21 C 5.407497 6.338453 4.956036 5.093746 2.220226 22 H 6.329180 7.373009 5.917183 6.066976 2.824523 23 H 5.754169 6.416480 4.919691 5.034457 3.075791 16 17 18 19 20 16 H 0.000000 17 C 2.207299 0.000000 18 H 2.788879 1.078211 0.000000 19 O 2.108163 2.233508 3.295988 0.000000 20 O 3.296091 1.388465 2.108485 2.301591 0.000000 21 C 3.227367 2.219985 3.226834 1.427313 1.426932 22 H 3.744426 2.824213 3.742546 2.074682 2.074803 23 H 4.035896 3.075772 4.036470 2.070733 2.070342 21 22 23 21 C 0.000000 22 H 1.104363 0.000000 23 H 1.093192 1.809981 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560976 0.7131387 0.6929191 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 602.8301280292 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= -0.000042 0.000023 0.000191 Rot= 1.000000 -0.000068 -0.000005 -0.000049 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.526379589 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-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= 1.34D-02 3.96D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.65D-05 2.30D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-07 6.12D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.60D-10 2.04D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-13 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000809588 0.000093049 0.000392268 2 6 -0.000847696 0.000016512 0.000228835 3 6 0.000168963 0.000018197 -0.000398930 4 6 0.000349326 -0.000072720 -0.000334990 5 1 -0.000153276 0.000029765 0.000049756 6 1 0.000082268 -0.000030958 -0.000103427 7 6 0.000853961 0.000141447 -0.000756115 8 1 0.000082246 0.000295252 0.000362183 9 1 0.000477557 0.000084972 -0.000222697 10 6 -0.001506879 -0.000079848 0.000779830 11 1 -0.000452885 -0.000085676 0.000386491 12 1 0.000255291 -0.000288313 0.000260581 13 1 0.000073969 -0.000026906 -0.000068240 14 1 -0.000128325 0.000029663 0.000058977 15 6 0.000394149 -0.000050893 -0.000217927 16 1 0.000039578 -0.000007077 -0.000024319 17 6 0.000477955 -0.000052255 -0.000220886 18 1 0.000058846 -0.000004558 -0.000025021 19 8 0.000180796 -0.000017486 -0.000129304 20 8 0.000355065 -0.000020042 -0.000114689 21 6 0.000059452 0.000019793 0.000067907 22 1 0.000007230 0.000007109 0.000029731 23 1 -0.000018003 0.000000973 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506879 RMS 0.000342175 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 = 0.000000605 at pt 31 Maximum DWI gradient std dev = 0.109911563 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 12.74248 # 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 -1.111750 -0.731649 1.549943 2 6 0 -1.729154 -1.427965 0.584890 3 6 0 -1.645933 1.430107 0.535694 4 6 0 -1.026953 0.731555 1.497991 5 1 0 -0.652472 -1.247253 2.390236 6 1 0 -0.447725 1.244567 2.262129 7 6 0 -2.333429 -0.768174 -0.632867 8 1 0 -1.691985 -1.008960 -1.495452 9 1 0 -3.303795 -1.229888 -0.860031 10 6 0 -2.504970 0.772842 -0.519576 11 1 0 -2.307498 1.236578 -1.495639 12 1 0 -3.556908 1.017295 -0.298289 13 1 0 -1.585033 2.516740 0.518818 14 1 0 -1.765030 -2.515011 0.628012 15 6 0 1.405788 0.661630 -1.352650 16 1 0 0.980644 1.389017 -2.025351 17 6 0 1.411124 -0.668618 -1.352353 18 1 0 0.996064 -1.399796 -2.027368 19 8 0 2.042594 1.150025 -0.219993 20 8 0 2.050583 -1.151586 -0.218479 21 6 0 2.671987 0.001485 0.347542 22 1 0 3.745374 0.005443 0.087908 23 1 0 2.533043 0.001580 1.431872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340661 0.000000 3 C 2.446884 2.859707 0.000000 4 C 1.466579 2.447523 1.340569 0.000000 5 H 1.087601 2.109780 3.405076 2.202730 0.000000 6 H 2.203081 3.405527 2.109669 1.087471 2.503497 7 C 2.501698 1.511094 2.582756 2.914897 3.492031 8 H 3.112557 2.122445 3.174386 3.525956 4.029385 9 H 3.295646 2.146282 3.431054 3.819887 4.194526 10 C 2.913324 2.581721 1.511138 2.501362 3.997440 11 H 3.818285 3.429704 2.145096 3.294945 4.899852 12 H 3.528961 3.178048 2.125504 3.115917 4.559835 13 H 3.440820 3.947890 1.088469 2.111189 4.305754 14 H 2.111187 1.088492 3.947995 3.441193 2.439350 15 C 4.087086 4.236547 3.670068 3.748236 4.678617 16 H 4.653823 4.700186 3.668726 4.108119 5.395775 17 C 3.846062 3.767077 4.161126 4.003645 4.312797 18 H 4.205528 3.775116 4.643037 4.589490 4.717644 19 O 4.077163 4.638960 3.775545 3.542415 4.452372 20 O 3.647467 3.874042 4.571449 3.995462 3.757798 21 C 4.037316 4.633541 4.552010 3.941915 4.096824 22 H 5.125671 5.680854 5.594316 5.028984 5.119669 23 H 3.719689 4.574637 4.506402 3.634668 3.553245 6 7 8 9 10 6 H 0.000000 7 C 3.998501 0.000000 8 H 4.554775 1.101582 0.000000 9 H 4.901831 1.098359 1.746568 0.000000 10 C 3.491799 1.554668 2.188172 2.182878 0.000000 11 H 4.192807 2.182677 2.328368 2.734970 1.098520 12 H 4.034155 2.190147 3.002807 2.330119 1.102406 13 H 2.439473 3.560497 4.061931 4.346561 2.228391 14 H 4.305816 2.228078 2.604348 2.496720 3.560118 15 C 4.103894 4.067453 3.522422 5.099086 4.000050 16 H 4.521459 4.192322 3.629604 5.154905 3.846626 17 C 4.492224 3.814348 3.124995 4.773664 4.255246 18 H 5.241848 3.664575 2.767904 4.458736 4.387600 19 O 3.517322 4.795783 4.498343 5.887062 4.573002 20 O 4.258697 4.420213 3.956996 5.393244 4.954507 21 C 3.865681 5.158272 4.843746 6.219685 5.305446 22 H 4.883108 6.170077 5.753339 7.219100 6.326510 23 H 3.334564 5.342118 5.238442 6.390462 5.457523 11 12 13 14 15 11 H 0.000000 12 H 1.744350 0.000000 13 H 2.493753 2.608503 0.000000 14 H 4.344949 4.067683 5.036153 0.000000 15 C 3.760252 5.085914 3.986080 4.905930 0.000000 16 H 3.334023 4.869322 3.785136 5.460814 1.078130 17 C 4.180724 5.351140 4.756548 4.173604 1.330259 18 H 4.259897 5.437058 5.337076 3.989786 2.207396 19 O 4.534099 5.601622 3.946318 5.352532 1.388151 20 O 5.131017 6.012850 5.217080 4.139369 2.233799 21 C 5.451425 6.344139 4.947530 5.108672 2.220294 22 H 6.376564 7.382162 5.908091 6.083498 2.824793 23 H 5.790196 6.411913 4.911033 5.045082 3.075700 16 17 18 19 20 16 H 0.000000 17 C 2.207284 0.000000 18 H 2.788856 1.078212 0.000000 19 O 2.108121 2.233485 3.295970 0.000000 20 O 3.296092 1.388465 2.108483 2.301626 0.000000 21 C 3.227462 2.220013 3.226842 1.427367 1.426918 22 H 3.744847 2.824435 3.742699 2.074689 2.074826 23 H 4.035754 3.075675 4.036397 2.070779 2.070318 21 22 23 21 C 0.000000 22 H 1.104349 0.000000 23 H 1.093195 1.809972 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7578304 0.7116179 0.6915946 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 602.7073807570 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= 1.12D-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= -0.000024 0.000024 0.000203 Rot= 1.000000 -0.000063 -0.000008 -0.000049 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.526676119 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=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-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= 1.32D-02 3.90D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.46D-05 2.25D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-07 6.03D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-10 1.94D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-13 4.11D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -0.000869972 0.000103932 0.000399684 2 6 -0.000885068 0.000026787 0.000221710 3 6 0.000170518 0.000011383 -0.000430786 4 6 0.000394059 -0.000080341 -0.000393840 5 1 -0.000165916 0.000033547 0.000052587 6 1 0.000091872 -0.000035562 -0.000117043 7 6 0.000937247 0.000198700 -0.000767761 8 1 0.000084419 0.000305752 0.000365165 9 1 0.000484947 0.000087089 -0.000225663 10 6 -0.001586899 -0.000124522 0.000881431 11 1 -0.000461315 -0.000087078 0.000397541 12 1 0.000258939 -0.000300183 0.000269529 13 1 0.000078744 -0.000030117 -0.000077491 14 1 -0.000138859 0.000033008 0.000059645 15 6 0.000413136 -0.000058090 -0.000226236 16 1 0.000039783 -0.000008153 -0.000024902 17 6 0.000508237 -0.000059789 -0.000230807 18 1 0.000063212 -0.000005605 -0.000026595 19 8 0.000166277 -0.000021090 -0.000122815 20 8 0.000369615 -0.000021962 -0.000108741 21 6 0.000057913 0.000022930 0.000074269 22 1 0.000007499 0.000008289 0.000030290 23 1 -0.000018390 0.000001074 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586899 RMS 0.000362925 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 = 0.000000604 at pt 12 Maximum DWI gradient std dev = 0.101179890 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 13.00804 # 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 -1.120902 -0.730987 1.553558 2 6 0 -1.737840 -1.427400 0.587866 3 6 0 -1.643621 1.429955 0.531948 4 6 0 -1.023129 0.731121 1.493453 5 1 0 -0.671011 -1.245612 2.399549 6 1 0 -0.434070 1.242908 2.250886 7 6 0 -2.322942 -0.764886 -0.637875 8 1 0 -1.655251 -0.984108 -1.486414 9 1 0 -3.280651 -1.236614 -0.895207 10 6 0 -2.519100 0.770222 -0.508323 11 1 0 -2.355602 1.244282 -1.485505 12 1 0 -3.569161 0.993464 -0.256271 13 1 0 -1.575419 2.515994 0.509443 14 1 0 -1.781882 -2.513917 0.635190 15 6 0 1.409999 0.661007 -1.354975 16 1 0 0.985554 1.388046 -2.028481 17 6 0 1.416379 -0.669243 -1.354709 18 1 0 1.003744 -1.400723 -2.030885 19 8 0 2.043801 1.149864 -0.220886 20 8 0 2.053429 -1.151761 -0.219284 21 6 0 2.672553 0.001734 0.348322 22 1 0 3.746596 0.006511 0.091482 23 1 0 2.530778 0.001740 1.432286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340957 0.000000 3 C 2.446751 2.859455 0.000000 4 C 1.466605 2.447470 1.340847 0.000000 5 H 1.087632 2.110300 3.404785 2.202832 0.000000 6 H 2.203239 3.405290 2.110154 1.087484 2.504191 7 C 2.499685 1.511195 2.578233 2.910345 3.490834 8 H 3.096938 2.122726 3.146684 3.495882 4.017191 9 H 3.304032 2.148528 3.439073 3.830676 4.203061 10 C 2.908597 2.577119 1.511249 2.499313 3.991834 11 H 3.829108 3.437788 2.147442 3.303484 4.912338 12 H 3.499026 3.150696 2.125915 3.100425 4.523949 13 H 3.440879 3.947517 1.088412 2.111652 4.305826 14 H 2.111666 1.088438 3.947645 3.441306 2.440408 15 C 4.099106 4.247937 3.671016 3.746808 4.697047 16 H 4.664596 4.710508 3.670166 4.107357 5.411822 17 C 3.860002 3.781203 4.162896 4.003029 4.334033 18 H 4.220296 3.791418 4.646438 4.590635 4.738946 19 O 4.086758 4.647277 3.773896 3.538412 4.469361 20 O 3.660108 3.886025 4.571409 3.992984 3.780167 21 C 4.047193 4.642346 4.550043 3.937181 4.116166 22 H 5.135573 5.690478 5.592374 5.024029 5.139089 23 H 3.726441 4.580021 4.502890 3.628498 3.569725 6 7 8 9 10 6 H 0.000000 7 C 3.992995 0.000000 8 H 4.518661 1.101765 0.000000 9 H 4.914159 1.098160 1.747916 0.000000 10 C 3.490561 1.553002 2.186452 2.181061 0.000000 11 H 4.201536 2.180894 2.335854 2.712750 1.098339 12 H 4.022046 2.188716 3.014481 2.337675 1.102722 13 H 2.440502 3.555180 4.029955 4.354644 2.230270 14 H 4.305903 2.229922 2.618693 2.493979 3.554811 15 C 4.091630 4.059834 3.481299 5.080803 4.020767 16 H 4.511029 4.185098 3.590934 5.135529 3.869779 17 C 4.481159 3.808610 3.090533 4.753435 4.275093 18 H 5.233512 3.662186 2.745956 4.435396 4.409266 19 O 3.501164 4.786292 4.454030 5.873651 4.587681 20 O 4.245447 4.413333 3.922758 5.377405 4.968459 21 C 3.848554 5.149297 4.802919 6.206490 5.317676 22 H 4.865148 6.161680 5.714109 7.204243 6.340503 23 H 3.316765 5.332155 5.197456 6.381493 5.464229 11 12 13 14 15 11 H 0.000000 12 H 1.745466 0.000000 13 H 2.491135 2.622865 0.000000 14 H 4.353224 4.036185 5.035717 0.000000 15 C 3.812742 5.109767 3.978663 4.922297 0.000000 16 H 3.388040 4.903249 3.777818 5.475323 1.078123 17 C 4.231610 5.369056 4.750963 4.194209 1.330265 18 H 4.310301 5.458282 5.333481 4.013337 2.207403 19 O 4.578528 5.615252 3.936806 5.365818 1.388109 20 O 5.175316 6.018046 5.210759 4.158750 2.233814 21 C 5.494469 6.348863 4.938900 5.123747 2.220339 22 H 6.423067 7.390217 5.898817 6.100184 2.824940 23 H 5.825301 6.406559 4.902446 5.055979 3.075647 16 17 18 19 20 16 H 0.000000 17 C 2.207264 0.000000 18 H 2.788829 1.078214 0.000000 19 O 2.108084 2.233464 3.295954 0.000000 20 O 3.296085 1.388469 2.108487 2.301646 0.000000 21 C 3.227541 2.220022 3.226831 1.427421 1.426900 22 H 3.745162 2.824540 3.742724 2.074691 2.074846 23 H 4.035650 3.075621 4.036370 2.070824 2.070292 21 22 23 21 C 0.000000 22 H 1.104336 0.000000 23 H 1.093196 1.809970 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599718 0.7101299 0.6902962 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 602.6084765347 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= 1.15D-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= -0.000012 0.000025 0.000218 Rot= 1.000000 -0.000061 -0.000009 -0.000045 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.526985744 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.65D-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= 1.29D-02 3.83D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.26D-05 2.20D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-07 5.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.55D-10 1.82D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-13 4.21D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.11D-17 1.40D-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 -0.000905320 0.000112099 0.000394862 2 6 -0.000895889 0.000037210 0.000205323 3 6 0.000151080 0.000005077 -0.000439306 4 6 0.000415251 -0.000089396 -0.000433825 5 1 -0.000173756 0.000036920 0.000052437 6 1 0.000096400 -0.000040339 -0.000127295 7 6 0.000961121 0.000246429 -0.000750314 8 1 0.000079475 0.000309752 0.000365042 9 1 0.000480502 0.000090888 -0.000215975 10 6 -0.001619076 -0.000157436 0.000944793 11 1 -0.000456328 -0.000093487 0.000402396 12 1 0.000263856 -0.000303126 0.000264903 13 1 0.000079083 -0.000033451 -0.000083359 14 1 -0.000145157 0.000036429 0.000057616 15 6 0.000432536 -0.000064009 -0.000234586 16 1 0.000040897 -0.000009343 -0.000025703 17 6 0.000541858 -0.000065902 -0.000241436 18 1 0.000067721 -0.000006255 -0.000028121 19 8 0.000153631 -0.000024616 -0.000115467 20 8 0.000386780 -0.000023603 -0.000105835 21 6 0.000056769 0.000025706 0.000081272 22 1 0.000007526 0.000009462 0.000031187 23 1 -0.000018959 0.000000991 0.000001390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619076 RMS 0.000372214 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 = 0.000000588 at pt 12 Maximum DWI gradient std dev = 0.096197158 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 13.27361 # 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 -1.130202 -0.730240 1.557039 2 6 0 -1.746501 -1.426741 0.590568 3 6 0 -1.641647 1.429743 0.528183 4 6 0 -1.019248 0.730588 1.488635 5 1 0 -0.689923 -1.243727 2.408799 6 1 0 -0.420009 1.240960 2.239025 7 6 0 -2.312632 -0.761216 -0.642568 8 1 0 -1.619896 -0.958403 -1.476528 9 1 0 -3.257054 -1.242296 -0.929221 10 6 0 -2.533178 0.767333 -0.496826 11 1 0 -2.403288 1.251000 -1.474151 12 1 0 -3.580280 0.968935 -0.214735 13 1 0 -1.565994 2.515087 0.499748 14 1 0 -1.799032 -2.512631 0.642067 15 6 0 1.414375 0.660331 -1.357359 16 1 0 0.990603 1.386985 -2.031691 17 6 0 1.421928 -0.669921 -1.357157 18 1 0 1.011888 -1.401724 -2.034564 19 8 0 2.044909 1.149676 -0.221711 20 8 0 2.056391 -1.151952 -0.220071 21 6 0 2.673104 0.002003 0.349169 22 1 0 3.747803 0.007708 0.095158 23 1 0 2.528455 0.001876 1.432752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341269 0.000000 3 C 2.446558 2.859088 0.000000 4 C 1.466632 2.447343 1.341143 0.000000 5 H 1.087663 2.110880 3.404399 2.202970 0.000000 6 H 2.203431 3.404941 2.110692 1.087498 2.505064 7 C 2.497473 1.511309 2.573165 2.905227 3.489533 8 H 3.081296 2.123265 3.118105 3.464918 4.005250 9 H 3.311674 2.150709 3.445773 3.840061 4.211002 10 C 2.903347 2.572012 1.511376 2.497076 3.985550 11 H 3.838511 3.444522 2.149741 3.311267 4.923066 12 H 3.468322 3.122582 2.126633 3.084989 4.486977 13 H 3.440920 3.947004 1.088349 2.112171 4.305887 14 H 2.112209 1.088379 3.947157 3.441397 2.441636 15 C 4.111238 4.259275 3.672401 3.745282 4.715660 16 H 4.675409 4.720704 3.671992 4.106465 5.427962 17 C 3.874216 3.795439 4.165164 4.002412 4.355640 18 H 4.235452 3.807972 4.650389 4.591862 4.760735 19 O 4.096263 4.655375 3.772463 3.534116 4.486342 20 O 3.672920 3.898030 4.571709 3.990387 3.802844 21 C 4.057125 4.651074 4.548358 3.932262 4.135682 22 H 5.145541 5.700040 5.590694 5.018875 5.158724 23 H 3.733258 4.585354 4.499644 3.622201 3.586384 6 7 8 9 10 6 H 0.000000 7 C 3.986766 0.000000 8 H 4.481323 1.101933 0.000000 9 H 4.924750 1.097971 1.749408 0.000000 10 C 3.489224 1.551238 2.184505 2.179350 0.000000 11 H 4.209652 2.179165 2.344178 2.691169 1.098166 12 H 4.010267 2.187097 3.024873 2.346168 1.103015 13 H 2.441673 3.549157 3.996712 4.361142 2.232319 14 H 4.305976 2.231933 2.633658 2.491691 3.548832 15 C 4.078734 4.052444 3.441119 5.062168 4.041675 16 H 4.500019 4.178013 3.552993 5.115775 3.893175 17 C 4.469534 3.803408 3.057804 4.733246 4.295199 18 H 5.224717 3.660647 2.726577 4.412603 4.431358 19 O 3.484161 4.776693 4.410143 5.859430 4.602255 20 O 4.231518 4.406761 3.889888 5.361321 4.982408 21 C 3.830655 5.140390 4.762919 6.192684 5.329803 22 H 4.846414 6.153402 5.675893 7.188872 6.354384 23 H 3.298310 5.322159 5.157020 6.371734 5.470769 11 12 13 14 15 11 H 0.000000 12 H 1.746711 0.000000 13 H 2.489026 2.637881 0.000000 14 H 4.359865 4.003530 5.035128 0.000000 15 C 3.864852 5.132972 3.971343 4.938762 0.000000 16 H 3.442069 4.936504 3.770542 5.489814 1.078116 17 C 4.282045 5.386378 4.745530 4.215100 1.330273 18 H 4.360554 5.479033 5.330067 4.037293 2.207413 19 O 4.622265 5.628096 3.927273 5.379079 1.388066 20 O 5.218777 6.022479 5.204517 4.178399 2.233826 21 C 5.536627 6.352775 4.930337 5.138986 2.220367 22 H 6.468726 7.397350 5.889574 6.117074 2.824997 23 H 5.859392 6.400473 4.894001 5.067058 3.075622 16 17 18 19 20 16 H 0.000000 17 C 2.207239 0.000000 18 H 2.788792 1.078215 0.000000 19 O 2.108057 2.233445 3.295938 0.000000 20 O 3.296070 1.388475 2.108497 2.301657 0.000000 21 C 3.227612 2.220016 3.226805 1.427475 1.426878 22 H 3.745403 2.824552 3.742653 2.074691 2.074863 23 H 4.035577 3.075598 4.036378 2.070871 2.070262 21 22 23 21 C 0.000000 22 H 1.104324 0.000000 23 H 1.093194 1.809972 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624747 0.7086134 0.6889697 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 602.5222693763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.18D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000004 0.000026 0.000234 Rot= 1.000000 -0.000061 -0.000009 -0.000042 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.527297538 A.U. after 10 cycles NFock= 10 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=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.65D-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= 1.27D-02 3.77D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.05D-05 2.14D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-07 5.75D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-10 1.69D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-13 4.33D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.99D-17 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000911151 0.000118131 0.000379201 2 6 -0.000880333 0.000047043 0.000181991 3 6 0.000109536 -0.000000209 -0.000427064 4 6 0.000412677 -0.000097163 -0.000454861 5 1 -0.000175820 0.000039650 0.000049715 6 1 0.000095750 -0.000044450 -0.000133758 7 6 0.000936885 0.000282251 -0.000709355 8 1 0.000056353 0.000304083 0.000360611 9 1 0.000467574 0.000095708 -0.000196399 10 6 -0.001608667 -0.000182249 0.000970517 11 1 -0.000435130 -0.000098607 0.000404731 12 1 0.000268527 -0.000297115 0.000248380 13 1 0.000074873 -0.000036356 -0.000085786 14 1 -0.000146583 0.000039402 0.000053431 15 6 0.000452038 -0.000069692 -0.000242802 16 1 0.000043550 -0.000010021 -0.000027036 17 6 0.000576205 -0.000070620 -0.000251141 18 1 0.000072223 -0.000006638 -0.000029507 19 8 0.000141789 -0.000027948 -0.000107758 20 8 0.000406467 -0.000025112 -0.000105824 21 6 0.000055580 0.000028484 0.000088595 22 1 0.000007379 0.000010661 0.000032381 23 1 -0.000019721 0.000000766 0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608667 RMS 0.000370741 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 = 0.000000594 at pt 24 Maximum DWI gradient std dev = 0.094399841 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 13.53917 # 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 -1.139676 -0.729408 1.560397 2 6 0 -1.755157 -1.425980 0.593009 3 6 0 -1.640164 1.429471 0.524494 4 6 0 -1.015400 0.729957 1.483576 5 1 0 -0.709199 -1.241595 2.417969 6 1 0 -0.405642 1.238720 2.226568 7 6 0 -2.302709 -0.757197 -0.646892 8 1 0 -1.586392 -0.932056 -1.465953 9 1 0 -3.233355 -1.246978 -0.961772 10 6 0 -2.547311 0.764209 -0.485057 11 1 0 -2.450478 1.256850 -1.461541 12 1 0 -3.590404 0.943867 -0.173760 13 1 0 -1.556962 2.514015 0.489824 14 1 0 -1.816482 -2.511142 0.648626 15 6 0 1.419099 0.659584 -1.359898 16 1 0 0.996098 1.385813 -2.035161 17 6 0 1.427994 -0.670670 -1.359789 18 1 0 1.020804 -1.402822 -2.038538 19 8 0 2.045969 1.149459 -0.222499 20 8 0 2.059600 -1.152160 -0.220881 21 6 0 2.673657 0.002310 0.350125 22 1 0 3.749043 0.009090 0.099112 23 1 0 2.525956 0.001997 1.433292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341592 0.000000 3 C 2.446291 2.858586 0.000000 4 C 1.466659 2.447123 1.341450 0.000000 5 H 1.087693 2.111517 3.403900 2.203149 0.000000 6 H 2.203660 3.404458 2.111276 1.087513 2.506142 7 C 2.495104 1.511436 2.567611 2.899601 3.488164 8 H 3.065847 2.124092 3.088945 3.433372 3.993762 9 H 3.318540 2.152779 3.451177 3.848028 4.218298 10 C 2.897622 2.566450 1.511516 2.494682 3.978626 11 H 3.846496 3.449960 2.151916 3.318249 4.932026 12 H 3.437037 3.093904 2.127629 3.069718 4.449118 13 H 3.440936 3.946325 1.088283 2.112746 4.305932 14 H 2.112811 1.088316 3.946508 3.441452 2.443031 15 C 4.123682 4.270753 3.674610 3.743940 4.734598 16 H 4.686548 4.731053 3.674728 4.105824 5.444418 17 C 3.888942 3.810035 4.168298 4.002082 4.377786 18 H 4.251293 3.825119 4.655294 4.593491 4.783237 19 O 4.105751 4.663314 3.771470 3.529682 4.503350 20 O 3.686060 3.910213 4.572599 3.987877 3.825935 21 C 4.067146 4.659764 4.547114 3.927254 4.155358 22 H 5.155609 5.709603 5.589453 5.013612 5.178536 23 H 3.740048 4.590546 4.496682 3.615751 3.603101 6 7 8 9 10 6 H 0.000000 7 C 3.979865 0.000000 8 H 4.443102 1.102065 0.000000 9 H 4.933576 1.097787 1.750960 0.000000 10 C 3.487810 1.549418 2.182393 2.177795 0.000000 11 H 4.217088 2.177584 2.353290 2.670547 1.097995 12 H 3.998903 2.185322 3.033961 2.355473 1.103280 13 H 2.442989 3.542469 3.962491 4.366062 2.234503 14 H 4.306024 2.234079 2.649131 2.489783 3.542213 15 C 4.065443 4.045677 3.402579 5.043691 4.063091 16 H 4.488747 4.171560 3.516500 5.096276 3.917265 17 C 4.457572 3.799192 3.027560 4.713674 4.315911 18 H 5.215709 3.660498 2.710524 4.391079 4.454298 19 O 3.466452 4.767226 4.367256 5.844715 4.616879 20 O 4.217077 4.400821 3.859003 5.345398 4.996588 21 C 3.812064 5.131775 4.724320 6.178559 5.341959 22 H 4.826952 6.145520 5.639330 7.173358 6.368322 23 H 3.279182 5.312207 5.117566 6.361283 5.477140 11 12 13 14 15 11 H 0.000000 12 H 1.748077 0.000000 13 H 2.487300 2.653412 0.000000 14 H 4.364919 3.969913 5.034359 0.000000 15 C 3.916719 5.155858 3.964508 4.955468 0.000000 16 H 3.496364 4.969521 3.763842 5.504505 1.078109 17 C 4.332232 5.403492 4.740596 4.236472 1.330283 18 H 4.410961 5.499781 5.327204 4.061947 2.207422 19 O 4.665275 5.640332 3.917975 5.392345 1.388028 20 O 5.261499 6.026450 5.198602 4.198439 2.233835 21 C 5.577881 6.356056 4.922023 5.154405 2.220384 22 H 6.513570 7.403766 5.880560 6.134216 2.824976 23 H 5.892334 6.393715 4.885752 5.078222 3.075624 16 17 18 19 20 16 H 0.000000 17 C 2.207212 0.000000 18 H 2.788747 1.078217 0.000000 19 O 2.108041 2.233425 3.295922 0.000000 20 O 3.296052 1.388477 2.108508 2.301660 0.000000 21 C 3.227673 2.219996 3.226768 1.427529 1.426855 22 H 3.745557 2.824488 3.742504 2.074689 2.074877 23 H 4.035539 3.075597 4.036409 2.070917 2.070231 21 22 23 21 C 0.000000 22 H 1.104313 0.000000 23 H 1.093191 1.809980 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7652941 0.7069986 0.6875520 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 602.4362007924 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= -0.000003 0.000028 0.000250 Rot= 1.000000 -0.000062 -0.000009 -0.000041 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.527600098 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.83D-05 2.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-07 5.60D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-10 1.54D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-13 4.41D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.08D-17 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.000883171 0.000120492 0.000350944 2 6 -0.000836031 0.000055195 0.000151670 3 6 0.000048576 -0.000004524 -0.000391538 4 6 0.000386751 -0.000101315 -0.000452069 5 1 -0.000171142 0.000041452 0.000043855 6 1 0.000089383 -0.000047799 -0.000136009 7 6 0.000852179 0.000303701 -0.000640207 8 1 0.000024817 0.000286098 0.000346334 9 1 0.000440549 0.000099641 -0.000166786 10 6 -0.001551518 -0.000193530 0.000956558 11 1 -0.000400694 -0.000101827 0.000400607 12 1 0.000271740 -0.000280027 0.000219311 13 1 0.000066083 -0.000038713 -0.000084182 14 1 -0.000142277 0.000041864 0.000046979 15 6 0.000473280 -0.000075218 -0.000251413 16 1 0.000046410 -0.000010096 -0.000028498 17 6 0.000609658 -0.000074928 -0.000259813 18 1 0.000076588 -0.000006854 -0.000030568 19 8 0.000131746 -0.000030950 -0.000100530 20 8 0.000426751 -0.000026269 -0.000106880 21 6 0.000053994 0.000031256 0.000096474 22 1 0.000007000 0.000011821 0.000033892 23 1 -0.000020673 0.000000530 0.000001868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551518 RMS 0.000357134 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 = 0.000000567 at pt 24 Maximum DWI gradient std dev = 0.094854505 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 13.80473 # 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 -1.149324 -0.728494 1.563619 2 6 0 -1.763851 -1.425103 0.595202 3 6 0 -1.639344 1.429147 0.520998 4 6 0 -1.011692 0.729230 1.478331 5 1 0 -0.728731 -1.239241 2.426970 6 1 0 -0.391103 1.236190 2.213569 7 6 0 -2.293479 -0.752856 -0.650766 8 1 0 -1.555281 -0.905355 -1.454867 9 1 0 -3.210065 -1.250683 -0.992489 10 6 0 -2.561619 0.760918 -0.472988 11 1 0 -2.497127 1.261967 -1.447673 12 1 0 -3.599703 0.918532 -0.133448 13 1 0 -1.548566 2.512786 0.479815 14 1 0 -1.834206 -2.509438 0.654823 15 6 0 1.424407 0.658735 -1.362718 16 1 0 1.002354 1.384490 -2.039074 17 6 0 1.434856 -0.671518 -1.362716 18 1 0 1.030884 -1.404065 -2.042966 19 8 0 2.047035 1.149206 -0.223285 20 8 0 2.063212 -1.152392 -0.221755 21 6 0 2.674231 0.002675 0.351243 22 1 0 3.750370 0.010719 0.103565 23 1 0 2.523133 0.002111 1.433937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341917 0.000000 3 C 2.445934 2.857928 0.000000 4 C 1.466688 2.446796 1.341759 0.000000 5 H 1.087721 2.112202 3.403270 2.203375 0.000000 6 H 2.203931 3.403825 2.111903 1.087526 2.507447 7 C 2.492626 1.511574 2.561652 2.893546 3.486756 8 H 3.050793 2.125187 3.059577 3.401618 3.982879 9 H 3.324609 2.154697 3.455329 3.854588 4.224909 10 C 2.891486 2.560498 1.511665 2.492172 3.971130 11 H 3.853101 3.454183 2.153928 3.324429 4.939244 12 H 3.405449 3.064948 2.128857 3.054744 4.410692 13 H 3.440918 3.945457 1.088213 2.113371 4.305955 14 H 2.113466 1.088249 3.945673 3.441463 2.444583 15 C 4.136658 4.282618 3.678109 3.743141 4.753951 16 H 4.698277 4.741846 3.678930 4.105835 5.461334 17 C 3.904442 3.825318 4.172754 4.002404 4.400584 18 H 4.268157 3.843295 4.661665 4.595933 4.806636 19 O 4.115276 4.671171 3.771169 3.525293 4.520333 20 O 3.699681 3.922779 4.574379 3.985703 3.849446 21 C 4.077258 4.668472 4.546489 3.922274 4.175062 22 H 5.165771 5.719259 5.588846 5.008341 5.198361 23 H 3.746670 4.595503 4.494007 3.609108 3.619625 6 7 8 9 10 6 H 0.000000 7 C 3.972373 0.000000 8 H 4.404423 1.102166 0.000000 9 H 4.940636 1.097605 1.752529 0.000000 10 C 3.486346 1.547584 2.180199 2.176443 0.000000 11 H 4.223824 2.176246 2.363136 2.651204 1.097825 12 H 3.988045 2.183433 3.041772 2.365431 1.103516 13 H 2.444446 3.535184 3.927687 4.369434 2.236772 14 H 4.306038 2.236308 2.664896 2.488190 3.535013 15 C 4.052080 4.040066 3.366513 5.026060 4.085396 16 H 4.477575 4.166312 3.482267 5.077790 3.942507 17 C 4.445592 3.796573 3.000682 4.695508 4.337660 18 H 5.206830 3.662470 2.698670 4.371805 4.478622 19 O 3.448237 4.758218 4.326049 5.829944 4.631718 20 O 4.202355 4.395956 3.830807 5.330210 5.011280 21 C 3.792899 5.123767 4.687784 6.164533 5.354288 22 H 4.806838 6.138417 5.605161 7.158221 6.382508 23 H 3.259378 5.302424 5.079580 6.350322 5.483324 11 12 13 14 15 11 H 0.000000 12 H 1.749517 0.000000 13 H 2.485865 2.669250 0.000000 14 H 4.368461 3.935648 5.033383 0.000000 15 C 3.968568 5.178829 3.958662 4.972560 0.000000 16 H 3.551216 5.002744 3.758330 5.519586 1.078103 17 C 4.382474 5.420898 4.736615 4.258542 1.330294 18 H 4.461946 5.521146 5.325384 4.087623 2.207429 19 O 4.707574 5.652162 3.909227 5.405626 1.387997 20 O 5.303649 6.030350 5.193330 4.218984 2.233842 21 C 5.618261 6.358927 4.914183 5.169998 2.220391 22 H 6.557681 7.409714 5.872021 6.151631 2.824892 23 H 5.924012 6.386363 4.877763 5.089332 3.075651 16 17 18 19 20 16 H 0.000000 17 C 2.207190 0.000000 18 H 2.788704 1.078220 0.000000 19 O 2.108034 2.233406 3.295906 0.000000 20 O 3.296034 1.388475 2.108518 2.301656 0.000000 21 C 3.227723 2.219964 3.226724 1.427581 1.426833 22 H 3.745630 2.824364 3.742301 2.074689 2.074889 23 H 4.035535 3.075612 4.036458 2.070961 2.070198 21 22 23 21 C 0.000000 22 H 1.104303 0.000000 23 H 1.093186 1.809993 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7683741 0.7052012 0.6859660 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 602.3347900922 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= -0.000011 0.000031 0.000267 Rot= 1.000000 -0.000063 -0.000009 -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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.527882227 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=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-02 3.64D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.60D-05 2.03D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-07 5.43D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-10 1.49D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.62D-14 4.44D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.94D-17 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000819362 0.000117656 0.000309610 2 6 -0.000766487 0.000060592 0.000118452 3 6 -0.000024360 -0.000006011 -0.000333443 4 6 0.000337336 -0.000099734 -0.000423257 5 1 -0.000158644 0.000041574 0.000035101 6 1 0.000077039 -0.000049951 -0.000133355 7 6 0.000707716 0.000307169 -0.000547033 8 1 -0.000009124 0.000256635 0.000323014 9 1 0.000397970 0.000101273 -0.000129199 10 6 -0.001451485 -0.000184166 0.000901122 11 1 -0.000354652 -0.000105860 0.000388117 12 1 0.000271859 -0.000251814 0.000178976 13 1 0.000053103 -0.000040074 -0.000078116 14 1 -0.000132019 0.000043270 0.000038664 15 6 0.000494168 -0.000080054 -0.000258954 16 1 0.000049299 -0.000010345 -0.000029673 17 6 0.000640331 -0.000079150 -0.000268008 18 1 0.000080462 -0.000006889 -0.000031055 19 8 0.000124251 -0.000033929 -0.000095250 20 8 0.000446400 -0.000027299 -0.000107858 21 6 0.000051764 0.000034014 0.000104757 22 1 0.000006238 0.000012806 0.000035739 23 1 -0.000021804 0.000000287 0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451485 RMS 0.000332256 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 = 0.000000525 at pt 32 Maximum DWI gradient std dev = 0.097726795 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 14.07025 # 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 -1.159107 -0.727508 1.566667 2 6 0 -1.772660 -1.424102 0.597185 3 6 0 -1.639408 1.428803 0.517842 4 6 0 -1.008291 0.728426 1.472986 5 1 0 -0.748233 -1.236711 2.435624 6 1 0 -0.376658 1.233401 2.200159 7 6 0 -2.285365 -0.748235 -0.654057 8 1 0 -1.527182 -0.878683 -1.443418 9 1 0 -3.187883 -1.253428 -1.020915 10 6 0 -2.576228 0.757565 -0.460627 11 1 0 -2.543058 1.266411 -1.432645 12 1 0 -3.608400 0.893382 -0.094071 13 1 0 -1.541172 2.511442 0.469967 14 1 0 -1.852130 -2.507523 0.660607 15 6 0 1.430590 0.657734 -1.365967 16 1 0 1.009747 1.382948 -2.043650 17 6 0 1.442887 -0.672516 -1.366093 18 1 0 1.042650 -1.405521 -2.048064 19 8 0 2.048177 1.148901 -0.224118 20 8 0 2.067435 -1.152665 -0.222745 21 6 0 2.674840 0.003118 0.352601 22 1 0 3.751848 0.012682 0.108822 23 1 0 2.519775 0.002221 1.434728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342232 0.000000 3 C 2.445486 2.857117 0.000000 4 C 1.466720 2.446358 1.342064 0.000000 5 H 1.087746 2.112919 3.402506 2.203649 0.000000 6 H 2.204246 3.403038 2.112559 1.087538 2.508977 7 C 2.490081 1.511710 2.555407 2.887171 3.485328 8 H 3.036272 2.126452 3.030450 3.370083 3.972646 9 H 3.329880 2.156439 3.458310 3.859780 4.230819 10 C 2.885065 2.554283 1.511818 2.489605 3.963202 11 H 3.858356 3.457251 2.155773 3.329809 4.944747 12 H 3.374074 3.036200 2.130268 3.040303 4.372323 13 H 3.440861 3.944399 1.088140 2.114038 4.305951 14 H 2.114161 1.088181 3.944654 3.441423 2.446270 15 C 4.150393 4.295208 3.683500 3.743366 4.773707 16 H 4.710875 4.753455 3.685291 4.107019 5.478778 17 C 3.921030 3.841755 4.179150 4.003909 4.424068 18 H 4.286457 3.863114 4.670193 4.599770 4.831068 19 O 4.124863 4.679068 3.771887 3.521216 4.537101 20 O 3.713937 3.936025 4.577459 3.984232 3.873239 21 C 4.087410 4.677289 4.546715 3.917498 4.194472 22 H 5.175970 5.729139 5.589126 5.003215 5.217827 23 H 3.752877 4.600095 4.491617 3.602234 3.635468 6 7 8 9 10 6 H 0.000000 7 C 3.964415 0.000000 8 H 4.365805 1.102247 0.000000 9 H 4.945969 1.097425 1.754101 0.000000 10 C 3.484868 1.545785 2.178000 2.175347 0.000000 11 H 4.229851 2.175179 2.373509 2.633421 1.097654 12 H 3.977845 2.181493 3.048347 2.375851 1.103715 13 H 2.446027 3.527428 3.892838 4.371342 2.239069 14 H 4.306013 2.238554 2.680602 2.486866 3.527362 15 C 4.039157 4.036321 3.333915 5.010178 4.109038 16 H 4.467034 4.163013 3.451270 5.061281 3.969419 17 C 4.434119 3.796392 2.978221 4.679812 4.360996 18 H 5.198629 3.667555 2.692061 4.356096 4.505017 19 O 3.429881 4.750111 4.287305 5.815702 4.646956 20 O 4.187764 4.392774 3.806098 5.316540 5.026845 21 C 3.773421 5.116789 4.654057 6.151176 5.366959 22 H 4.786273 6.132611 5.574239 7.144172 6.397161 23 H 3.238983 5.292975 5.043568 6.339101 5.489277 11 12 13 14 15 11 H 0.000000 12 H 1.750967 0.000000 13 H 2.484716 2.685086 0.000000 14 H 4.370544 3.901304 5.032201 0.000000 15 C 4.020548 5.202371 3.954523 4.990200 0.000000 16 H 3.606845 5.036647 3.754858 5.535261 1.078100 17 C 4.433015 5.439262 4.734270 4.281577 1.330306 18 H 4.513896 5.543943 5.325337 4.114736 2.207436 19 O 4.749082 5.663838 3.901499 5.418908 1.387976 20 O 5.345318 6.034730 5.189179 4.240158 2.233847 21 C 5.657691 6.361697 4.907160 5.185715 2.220395 22 H 6.601045 7.415527 5.864323 6.169317 2.824771 23 H 5.954182 6.378551 4.870138 5.100160 3.075697 16 17 18 19 20 16 H 0.000000 17 C 2.207176 0.000000 18 H 2.788667 1.078226 0.000000 19 O 2.108034 2.233392 3.295897 0.000000 20 O 3.296018 1.388470 2.108532 2.301647 0.000000 21 C 3.227767 2.219932 3.226686 1.427631 1.426814 22 H 3.745648 2.824211 3.742087 2.074690 2.074902 23 H 4.035555 3.075639 4.036518 2.071002 2.070167 21 22 23 21 C 0.000000 22 H 1.104294 0.000000 23 H 1.093181 1.810011 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7716252 0.7031141 0.6841120 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 602.1974969106 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.28D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000030 0.000035 0.000284 Rot= 1.000000 -0.000064 -0.000009 -0.000038 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.528134133 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-02 3.59D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.36D-05 1.97D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-07 5.27D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-10 1.46D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.13D-14 4.41D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-17 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.000721124 0.000109020 0.000257904 2 6 -0.000678045 0.000062060 0.000089237 3 6 -0.000101993 -0.000003696 -0.000256935 4 6 0.000264721 -0.000090606 -0.000369402 5 1 -0.000138109 0.000039347 0.000024701 6 1 0.000059189 -0.000050115 -0.000125132 7 6 0.000516223 0.000289669 -0.000437342 8 1 -0.000045001 0.000217816 0.000291452 9 1 0.000341787 0.000099418 -0.000088140 10 6 -0.001312197 -0.000154359 0.000805780 11 1 -0.000295599 -0.000107963 0.000364402 12 1 0.000264986 -0.000213388 0.000131834 13 1 0.000036697 -0.000039485 -0.000067503 14 1 -0.000116353 0.000042900 0.000029569 15 6 0.000510446 -0.000083736 -0.000263468 16 1 0.000052265 -0.000010836 -0.000030536 17 6 0.000664867 -0.000083468 -0.000274387 18 1 0.000083635 -0.000006533 -0.000030686 19 8 0.000119295 -0.000037242 -0.000093114 20 8 0.000464196 -0.000028449 -0.000109556 21 6 0.000048439 0.000036123 0.000112649 22 1 0.000004768 0.000013549 0.000037922 23 1 -0.000023091 -0.000000028 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312197 RMS 0.000298362 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 = 0.000000466 at pt 32 Maximum DWI gradient std dev = 0.103156283 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 14.33571 # 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 -1.168926 -0.726474 1.569489 2 6 0 -1.781694 -1.422975 0.599036 3 6 0 -1.640674 1.428494 0.515251 4 6 0 -1.005478 0.727590 1.467708 5 1 0 -0.767200 -1.234093 2.443656 6 1 0 -0.362806 1.230448 2.186641 7 6 0 -2.279001 -0.743414 -0.656563 8 1 0 -1.503065 -0.852658 -1.431849 9 1 0 -3.167863 -1.255211 -1.046346 10 6 0 -2.591243 0.754329 -0.448061 11 1 0 -2.587688 1.270240 -1.416705 12 1 0 -3.616805 0.869201 -0.056229 13 1 0 -1.535350 2.510076 0.460717 14 1 0 -1.870105 -2.505424 0.665942 15 6 0 1.438036 0.656505 -1.369847 16 1 0 1.018799 1.381082 -2.049203 17 6 0 1.452605 -0.673736 -1.370135 18 1 0 1.056831 -1.407296 -2.054127 19 8 0 2.049482 1.148518 -0.225076 20 8 0 2.072577 -1.153007 -0.223937 21 6 0 2.675496 0.003665 0.354306 22 1 0 3.753556 0.015109 0.115339 23 1 0 2.515554 0.002329 1.435720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342527 0.000000 3 C 2.444964 2.856183 0.000000 4 C 1.466757 2.445819 1.342353 0.000000 5 H 1.087763 2.113645 3.401628 2.203963 0.000000 6 H 2.204596 3.402115 2.113222 1.087547 2.510688 7 C 2.487541 1.511835 2.549078 2.880667 3.483915 8 H 3.022515 2.127766 3.002297 3.339491 3.963146 9 H 3.334352 2.157983 3.460226 3.863660 4.236005 10 C 2.878588 2.548025 1.511969 2.487073 3.955120 11 H 3.862266 3.459226 2.157391 3.334320 4.948560 12 H 3.343838 3.008501 2.131782 3.026791 4.335149 13 H 3.440770 3.943186 1.088066 2.114723 4.305915 14 H 2.114879 1.088112 3.943482 3.441335 2.448049 15 C 4.165162 4.308991 3.691614 3.745334 4.793770 16 H 4.724708 4.766411 3.694789 4.110160 5.496791 17 C 3.939110 3.860011 4.188367 4.007397 4.448205 18 H 4.306751 3.885453 4.681873 4.605885 4.856659 19 O 4.134513 4.687179 3.774085 3.517880 4.553313 20 O 3.729027 3.950389 4.582442 3.984059 3.897045 21 C 4.097481 4.686336 4.548117 3.913222 4.213026 22 H 5.186070 5.739429 5.590644 4.998494 5.236297 23 H 3.758249 4.604115 4.489481 3.595093 3.649815 6 7 8 9 10 6 H 0.000000 7 C 3.956228 0.000000 8 H 4.328162 1.102306 0.000000 9 H 4.949651 1.097242 1.755624 0.000000 10 C 3.483428 1.544086 2.175862 2.174554 0.000000 11 H 4.235065 2.174375 2.383974 2.617569 1.097473 12 H 3.968560 2.179599 3.053691 2.386422 1.103860 13 H 2.447677 3.519451 3.858864 4.371924 2.241303 14 H 4.305950 2.240735 2.695752 2.485788 3.519521 15 C 4.027536 4.035457 3.306280 4.997361 4.134531 16 H 4.458015 4.162742 3.424984 5.048158 3.998610 17 C 4.424057 3.799858 2.961723 4.668155 4.386603 18 H 5.192030 3.677186 2.692196 4.345893 4.534370 19 O 3.412070 4.743560 4.252246 5.802851 4.662771 20 O 4.174066 4.392171 3.786090 5.305564 5.043746 21 C 3.754162 5.111461 4.624285 6.139336 5.380133 22 H 4.765688 6.128861 5.547871 7.132269 6.412514 23 H 3.218248 5.284084 5.010314 6.327976 5.494862 11 12 13 14 15 11 H 0.000000 12 H 1.752372 0.000000 13 H 2.483812 2.700400 0.000000 14 H 4.371267 3.867892 5.030847 0.000000 15 C 4.072508 5.227069 3.953191 5.008595 0.000000 16 H 3.663208 5.071764 3.754731 5.551820 1.078099 17 C 4.483879 5.459480 4.734612 4.305936 1.330320 18 H 4.567058 5.569283 5.328194 4.143864 2.207449 19 O 4.789378 5.675679 3.895532 5.432160 1.387964 20 O 5.386361 6.040407 5.186913 4.262118 2.233849 21 C 5.695771 6.364806 4.901495 5.201455 2.220407 22 H 6.643334 7.421667 5.858044 6.187230 2.824677 23 H 5.982224 6.370495 4.863050 5.110321 3.075743 16 17 18 19 20 16 H 0.000000 17 C 2.207170 0.000000 18 H 2.788642 1.078236 0.000000 19 O 2.108041 2.233390 3.295902 0.000000 20 O 3.296006 1.388465 2.108554 2.301641 0.000000 21 C 3.227814 2.219917 3.226676 1.427678 1.426803 22 H 3.745667 2.824096 3.741945 2.074697 2.074920 23 H 4.035582 3.075669 4.036576 2.071042 2.070142 21 22 23 21 C 0.000000 22 H 1.104287 0.000000 23 H 1.093179 1.810033 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7748843 0.7005903 0.6818538 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 601.9945507688 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= -0.000062 0.000041 0.000301 Rot= 1.000000 -0.000062 -0.000007 -0.000035 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.528348624 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-02 3.54D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.14D-05 1.92D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-07 5.13D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-10 1.43D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.77D-14 4.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594251 0.000094126 0.000199817 2 6 -0.000577163 0.000059194 0.000068649 3 6 -0.000174938 0.000001130 -0.000167896 4 6 0.000172144 -0.000073634 -0.000292748 5 1 -0.000110479 0.000034106 0.000014519 6 1 0.000037164 -0.000047386 -0.000110567 7 6 0.000295482 0.000251996 -0.000316252 8 1 -0.000075201 0.000172018 0.000248886 9 1 0.000272477 0.000092133 -0.000048536 10 6 -0.001133591 -0.000107990 0.000676436 11 1 -0.000229525 -0.000102769 0.000324424 12 1 0.000244224 -0.000166723 0.000083729 13 1 0.000018399 -0.000035861 -0.000052649 14 1 -0.000096311 0.000040010 0.000020841 15 6 0.000518233 -0.000085630 -0.000262750 16 1 0.000054556 -0.000011321 -0.000030773 17 6 0.000677513 -0.000086888 -0.000275564 18 1 0.000085780 -0.000005417 -0.000028949 19 8 0.000116428 -0.000041269 -0.000095131 20 8 0.000478274 -0.000029887 -0.000113145 21 6 0.000043348 0.000036714 0.000118756 22 1 0.000001889 0.000013928 0.000040415 23 1 -0.000024452 -0.000000580 -0.000001513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133591 RMS 0.000258325 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 = 0.000000372 at pt 47 Maximum DWI gradient std dev = 0.109912117 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 14.60099 # 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 -1.178531 -0.725437 1.571984 2 6 0 -1.791012 -1.421733 0.600845 3 6 0 -1.643555 1.428311 0.513557 4 6 0 -1.003720 0.726807 1.462828 5 1 0 -0.784696 -1.231569 2.450602 6 1 0 -0.350508 1.227543 2.173697 7 6 0 -2.275313 -0.738557 -0.658003 8 1 0 -1.484473 -0.828386 -1.420669 9 1 0 -3.151674 -1.256003 -1.067590 10 6 0 -2.606648 0.751504 -0.435566 11 1 0 -2.629876 1.273574 -1.400410 12 1 0 -3.625311 0.847281 -0.021061 13 1 0 -1.531963 2.508861 0.452838 14 1 0 -1.887691 -2.503216 0.670731 15 6 0 1.447201 0.654952 -1.374592 16 1 0 1.030105 1.378760 -2.056090 17 6 0 1.464612 -0.675270 -1.375085 18 1 0 1.074286 -1.409514 -2.061496 19 8 0 2.051078 1.148018 -0.226267 20 8 0 2.079038 -1.153463 -0.225456 21 6 0 2.676197 0.004338 0.356500 22 1 0 3.755583 0.018152 0.123750 23 1 0 2.509991 0.002414 1.436972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342785 0.000000 3 C 2.444412 2.855191 0.000000 4 C 1.466795 2.445213 1.342613 0.000000 5 H 1.087771 2.114341 3.400698 2.204293 0.000000 6 H 2.204952 3.401114 2.113845 1.087547 2.512454 7 C 2.485145 1.511944 2.543028 2.874398 3.482589 8 H 3.010012 2.128977 2.976445 3.311239 3.954616 9 H 3.337985 2.159292 3.461213 3.866297 4.240385 10 C 2.872478 2.542118 1.512102 2.484730 3.947411 11 H 3.864916 3.460259 2.158713 3.337883 4.950831 12 H 3.316318 2.983261 2.133253 3.014826 4.301143 13 H 3.440652 3.941900 1.087992 2.115380 4.305843 14 H 2.115577 1.088043 3.942235 3.441202 2.449823 15 C 4.181179 4.324464 3.703507 3.750084 4.813776 16 H 4.740109 4.781292 3.708639 4.116341 5.515214 17 C 3.959032 3.880797 4.201515 4.014004 4.472665 18 H 4.329586 3.911283 4.697958 4.615499 4.883288 19 O 4.144142 4.695677 3.778388 3.515999 4.568334 20 O 3.745098 3.966362 4.590142 3.986116 3.920250 21 C 4.107177 4.695672 4.551113 3.909951 4.229717 22 H 5.195747 5.750270 5.593853 4.994626 5.252635 23 H 3.762073 4.607161 4.487519 3.587699 3.661301 6 7 8 9 10 6 H 0.000000 7 C 3.948284 0.000000 8 H 4.293272 1.102341 0.000000 9 H 4.951815 1.097051 1.757008 0.000000 10 C 3.482102 1.542576 2.173880 2.174072 0.000000 11 H 4.239325 2.173834 2.393866 2.604190 1.097279 12 H 3.960542 2.177860 3.057769 2.396531 1.103930 13 H 2.449278 3.511732 3.827467 4.371426 2.243327 14 H 4.305857 2.242723 2.709538 2.484945 3.511978 15 C 4.018702 4.038871 3.285898 4.989554 4.162305 16 H 4.451971 4.166949 3.405636 5.040474 4.030574 17 C 4.416923 3.808576 2.953409 4.662820 4.415149 18 H 5.188541 3.693208 2.701040 4.343978 4.567594 19 O 3.396139 4.739538 4.222901 5.792734 4.679257 20 O 4.162670 4.395409 3.772642 5.299061 5.062480 21 C 3.736225 5.108675 4.600320 6.130299 5.393893 22 H 4.746040 6.128250 5.528114 7.124111 6.428735 23 H 3.197837 5.276087 4.981174 6.317507 5.499776 11 12 13 14 15 11 H 0.000000 12 H 1.753631 0.000000 13 H 2.483118 2.714320 0.000000 14 H 4.370882 3.837152 5.029407 0.000000 15 C 4.123823 5.253515 3.956248 5.027811 0.000000 16 H 3.719736 5.108494 3.759793 5.569455 1.078103 17 C 4.534696 5.482596 4.739141 4.331822 1.330337 18 H 4.621343 5.598456 5.335547 4.175471 2.207469 19 O 4.827598 5.688053 3.892462 5.445183 1.387960 20 O 5.426316 6.048501 5.187681 4.284849 2.233853 21 C 5.731676 6.368840 4.898013 5.216862 2.220453 22 H 6.683804 7.428730 5.854065 6.205081 2.824743 23 H 6.007064 6.362515 4.856767 5.119075 3.075748 16 17 18 19 20 16 H 0.000000 17 C 2.207171 0.000000 18 H 2.788629 1.078252 0.000000 19 O 2.108051 2.233407 3.295930 0.000000 20 O 3.296003 1.388465 2.108585 2.301651 0.000000 21 C 3.227885 2.219953 3.226732 1.427724 1.426806 22 H 3.745822 2.824162 3.742043 2.074716 2.074953 23 H 4.035576 3.075669 4.036591 2.071080 2.070131 21 22 23 21 C 0.000000 22 H 1.104281 0.000000 23 H 1.093183 1.810055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7778645 0.6974522 0.6790268 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 601.6856153090 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= 1.35D-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= -0.000115 0.000051 0.000317 Rot= 1.000000 -0.000055 -0.000001 -0.000030 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.528523266 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-02 3.51D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.93D-05 1.87D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-07 5.06D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-10 1.42D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.55D-14 4.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454008 0.000073592 0.000139901 2 6 -0.000471287 0.000053362 0.000057554 3 6 -0.000231869 0.000007269 -0.000075976 4 6 0.000069597 -0.000049737 -0.000203211 5 1 -0.000078531 0.000025395 0.000007195 6 1 0.000015074 -0.000040411 -0.000089262 7 6 0.000077120 0.000202754 -0.000190091 8 1 -0.000088229 0.000122726 0.000191131 9 1 0.000190738 0.000076199 -0.000017572 10 6 -0.000926741 -0.000054960 0.000530987 11 1 -0.000165106 -0.000087363 0.000264953 12 1 0.000201610 -0.000116591 0.000044065 13 1 0.000001086 -0.000028042 -0.000035122 14 1 -0.000073728 0.000033458 0.000013620 15 6 0.000512724 -0.000085154 -0.000254269 16 1 0.000055432 -0.000011709 -0.000029483 17 6 0.000671518 -0.000087738 -0.000267565 18 1 0.000086392 -0.000003026 -0.000025105 19 8 0.000115532 -0.000045995 -0.000101448 20 8 0.000485491 -0.000031112 -0.000118481 21 6 0.000036382 0.000034906 0.000121442 22 1 -0.000003654 0.000013729 0.000043101 23 1 -0.000025542 -0.000001552 -0.000006364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926741 RMS 0.000217259 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 = 0.000000283 at pt 15 Maximum DWI gradient std dev = 0.112986227 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 14.86593 # 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 -1.187433 -0.724476 1.573996 2 6 0 -1.800433 -1.420423 0.602654 3 6 0 -1.648434 1.428386 0.513165 4 6 0 -1.003615 0.726225 1.458873 5 1 0 -0.799289 -1.229430 2.455817 6 1 0 -0.341187 1.225065 2.162492 7 6 0 -2.275335 -0.733966 -0.658089 8 1 0 -1.473361 -0.807605 -1.410825 9 1 0 -3.141485 -1.255829 -1.082986 10 6 0 -2.622128 0.749481 -0.423714 11 1 0 -2.667664 1.276548 -1.384809 12 1 0 -3.634302 0.829422 0.009585 13 1 0 -1.532023 2.508063 0.447414 14 1 0 -1.903900 -2.501069 0.674753 15 6 0 1.458340 0.653006 -1.380328 16 1 0 1.043975 1.375893 -2.064476 17 6 0 1.479258 -0.677183 -1.381070 18 1 0 1.095501 -1.412250 -2.070329 19 8 0 2.053106 1.147366 -0.227811 20 8 0 2.087155 -1.154089 -0.227444 21 6 0 2.676910 0.005129 0.359294 22 1 0 3.757967 0.021893 0.134657 23 1 0 2.502599 0.002429 1.438505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342988 0.000000 3 C 2.443911 2.854264 0.000000 4 C 1.466826 2.444612 1.342827 0.000000 5 H 1.087769 2.114942 3.399842 2.204594 0.000000 6 H 2.205260 3.400162 2.114359 1.087535 2.514049 7 C 2.483108 1.512027 2.537835 2.868965 3.481466 8 H 2.999637 2.129934 2.955003 3.287622 3.947560 9 H 3.340690 2.160299 3.461489 3.867825 4.243784 10 C 2.867359 2.537143 1.512195 2.482792 3.940879 11 H 3.866486 3.460599 2.159673 3.340425 4.951884 12 H 3.293805 2.962534 2.134484 3.005262 4.273198 13 H 3.440529 3.940704 1.087924 2.115942 4.305745 14 H 2.116186 1.087980 3.941064 3.441044 2.451411 15 C 4.198286 4.341766 3.720023 3.758676 4.832852 16 H 4.757017 4.798294 3.727741 4.126582 5.533387 17 C 3.980690 3.904349 4.219479 4.024859 4.496493 18 H 4.354989 3.940982 4.719410 4.629755 4.910157 19 O 4.153480 4.704569 3.785421 3.516505 4.581176 20 O 3.762005 3.984136 4.601337 3.991504 3.941715 21 C 4.115942 4.705107 4.556088 3.908366 4.243054 22 H 5.204397 5.761520 5.599166 4.992224 5.265185 23 H 3.763387 4.608605 4.485608 3.580200 3.668087 6 7 8 9 10 6 H 0.000000 7 C 3.941371 0.000000 8 H 4.264054 1.102360 0.000000 9 H 4.952740 1.096856 1.758131 0.000000 10 C 3.480996 1.541367 2.172227 2.173853 0.000000 11 H 4.242462 2.173525 2.402234 2.593942 1.097076 12 H 3.954257 2.176411 3.060570 2.405172 1.103918 13 H 2.450646 3.505054 3.801335 4.370283 2.244951 14 H 4.305753 2.244345 2.720812 2.484328 3.505503 15 C 4.014613 4.047919 3.275543 4.989034 4.192212 16 H 4.450694 4.176991 3.395865 5.040572 4.065071 17 C 4.414680 3.823989 2.955648 4.666364 4.446714 18 H 5.190017 3.717126 2.720219 4.353317 4.604909 19 O 3.384113 4.739193 4.202070 5.787093 4.696222 20 O 4.155600 4.403780 3.767985 5.299149 5.083252 21 C 3.721381 5.109409 4.584605 6.125676 5.408047 22 H 4.728932 6.131925 5.517552 7.121634 6.445679 23 H 3.179011 5.269406 4.958133 6.308471 5.503523 11 12 13 14 15 11 H 0.000000 12 H 1.754607 0.000000 13 H 2.482610 2.725639 0.000000 14 H 4.369842 3.811681 5.028059 0.000000 15 C 4.172857 5.281854 3.965368 5.047396 0.000000 16 H 3.774663 5.146517 3.771891 5.587859 1.078110 17 C 4.584107 5.509290 4.749416 4.358753 1.330354 18 H 4.675573 5.632244 5.348997 4.209205 2.207496 19 O 4.862201 5.701233 3.893658 5.457434 1.387960 20 O 5.464045 6.060163 5.192806 4.307764 2.233863 21 C 5.763929 6.374414 4.897710 5.231095 2.220572 22 H 6.720987 7.437298 5.853448 6.222040 2.825203 23 H 6.027113 6.355099 4.851663 5.125236 3.075637 16 17 18 19 20 16 H 0.000000 17 C 2.207178 0.000000 18 H 2.788626 1.078272 0.000000 19 O 2.108057 2.233447 3.295984 0.000000 20 O 3.296016 1.388464 2.108613 2.301707 0.000000 21 C 3.228022 2.220087 3.226900 1.427771 1.426835 22 H 3.746365 2.824651 3.742654 2.074759 2.075010 23 H 4.035450 3.075565 4.036478 2.071119 2.070148 21 22 23 21 C 0.000000 22 H 1.104277 0.000000 23 H 1.093201 1.810068 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7801548 0.6935798 0.6755164 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 601.2323688984 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= 1.37D-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= -0.000193 0.000063 0.000327 Rot= 1.000000 -0.000046 0.000009 -0.000022 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.528662346 A.U. after 10 cycles NFock= 10 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=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-02 3.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.76D-05 1.83D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-07 5.09D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-10 1.42D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.45D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325318 0.000050605 0.000085034 2 6 -0.000371282 0.000046819 0.000053819 3 6 -0.000262749 0.000013492 0.000004384 4 6 -0.000024696 -0.000022181 -0.000119800 5 1 -0.000047843 0.000014439 0.000004364 6 1 -0.000000641 -0.000028708 -0.000062958 7 6 -0.000097645 0.000155100 -0.000071331 8 1 -0.000076453 0.000076890 0.000121142 9 1 0.000104217 0.000050941 -0.000002271 10 6 -0.000716106 -0.000011880 0.000398415 11 1 -0.000110950 -0.000061201 0.000187687 12 1 0.000134541 -0.000070391 0.000023309 13 1 -0.000011774 -0.000016342 -0.000017870 14 1 -0.000051887 0.000022942 0.000008822 15 6 0.000489183 -0.000082245 -0.000236158 16 1 0.000054170 -0.000011915 -0.000025954 17 6 0.000642296 -0.000084885 -0.000248626 18 1 0.000084905 0.000000714 -0.000018977 19 8 0.000115927 -0.000050948 -0.000109775 20 8 0.000482126 -0.000031108 -0.000122887 21 6 0.000028737 0.000030152 0.000119165 22 1 -0.000013148 0.000012756 0.000045515 23 1 -0.000025610 -0.000003046 -0.000015051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716106 RMS 0.000181390 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 = 0.000000191 at pt 11 Maximum DWI gradient std dev = 0.101033003 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 15.13046 # 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 -1.195109 -0.723655 1.575415 2 6 0 -1.809506 -1.419131 0.604428 3 6 0 -1.655262 1.428822 0.514265 4 6 0 -1.005491 0.726000 1.456301 5 1 0 -0.809836 -1.227927 2.458878 6 1 0 -0.335936 1.223406 2.154138 7 6 0 -2.279365 -0.729980 -0.656801 8 1 0 -1.470508 -0.791780 -1.403266 9 1 0 -3.138507 -1.254894 -1.091640 10 6 0 -2.637047 0.748523 -0.413189 11 1 0 -2.699135 1.279270 -1.371122 12 1 0 -3.643915 0.816958 0.034065 13 1 0 -1.535943 2.507922 0.445207 14 1 0 -1.917555 -2.499192 0.677803 15 6 0 1.471055 0.650701 -1.386835 16 1 0 1.059830 1.372549 -2.073982 17 6 0 1.496076 -0.679429 -1.387874 18 1 0 1.119789 -1.415428 -2.080283 19 8 0 2.055609 1.146555 -0.229752 20 8 0 2.096855 -1.154909 -0.229947 21 6 0 2.677581 0.005976 0.362620 22 1 0 3.760611 0.026217 0.148045 23 1 0 2.493313 0.002289 1.440212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343125 0.000000 3 C 2.443551 2.853552 0.000000 4 C 1.466848 2.444118 1.342979 0.000000 5 H 1.087765 2.115392 3.399203 2.204829 0.000000 6 H 2.205480 3.399413 2.114710 1.087517 2.515249 7 C 2.481621 1.512084 2.534034 2.864932 3.480650 8 H 2.992161 2.130570 2.939751 3.270630 3.942445 9 H 3.342483 2.160987 3.461398 3.868553 4.246130 10 C 2.863746 2.533593 1.512244 2.481426 3.936220 11 H 3.867284 3.460580 2.160259 3.341984 4.952210 12 H 3.278094 2.947960 2.135348 2.998718 4.253619 13 H 3.440441 3.939789 1.087871 2.116351 4.305656 14 H 2.116641 1.087929 3.940157 3.440898 2.452628 15 C 4.215710 4.360208 3.740791 3.771256 4.849868 16 H 4.774612 4.816685 3.751522 4.140830 5.550221 17 C 4.003188 3.929796 4.241908 4.040098 4.518360 18 H 4.381944 3.973469 4.745772 4.648651 4.935848 19 O 4.162149 4.713568 3.795234 3.519940 4.591043 20 O 3.779198 4.003205 4.616048 4.000725 3.960298 21 C 4.123222 4.714165 4.563005 3.908912 4.251928 22 H 5.211416 5.772653 5.606523 4.991689 5.272742 23 H 3.761613 4.607952 4.483643 3.572905 3.669048 6 7 8 9 10 6 H 0.000000 7 C 3.936243 0.000000 8 H 4.243035 1.102397 0.000000 9 H 4.952923 1.096697 1.758922 0.000000 10 C 3.480200 1.540537 2.171082 2.173807 0.000000 11 H 4.244442 2.173372 2.408279 2.587111 1.096897 12 H 3.950017 2.175388 3.062297 2.411477 1.103859 13 H 2.451621 3.500159 3.782747 4.369084 2.246054 14 H 4.305672 2.245481 2.728728 2.483935 3.500797 15 C 4.016428 4.062620 3.276250 4.996648 4.223039 16 H 4.455042 4.192762 3.396585 5.049206 4.100554 17 C 4.418472 3.845904 2.968750 4.679559 4.480151 18 H 5.197393 3.748385 2.748987 4.374502 4.644965 19 O 3.377622 4.742969 4.191394 5.786938 4.713078 20 O 4.154360 4.417473 3.772879 5.306743 5.105531 21 C 3.711194 5.113919 4.578363 6.126299 5.422040 22 H 4.715863 6.140108 5.517272 7.125720 6.462719 23 H 3.163143 5.264232 4.942448 6.301443 5.505684 11 12 13 14 15 11 H 0.000000 12 H 1.755247 0.000000 13 H 2.482267 2.733486 0.000000 14 H 4.368723 3.793622 5.027019 0.000000 15 C 4.217326 5.311264 3.980915 5.066285 0.000000 16 H 3.825250 5.184377 3.791230 5.606026 1.078120 17 C 4.629965 5.539006 4.765766 4.385366 1.330365 18 H 4.727419 5.669823 5.368770 4.243471 2.207521 19 O 4.891619 5.715139 3.899762 5.468196 1.387953 20 O 5.498093 6.075722 5.202825 4.329734 2.233885 21 C 5.791046 6.381767 4.901055 5.243137 2.220803 22 H 6.753246 7.447501 5.856676 6.236979 2.826287 23 H 6.041175 6.348741 4.848004 5.127810 3.075327 16 17 18 19 20 16 H 0.000000 17 C 2.207185 0.000000 18 H 2.788629 1.078294 0.000000 19 O 2.108040 2.233504 3.296055 0.000000 20 O 3.296048 1.388457 2.108618 2.301833 0.000000 21 C 3.228261 2.220352 3.227209 1.427822 1.426895 22 H 3.747563 2.825792 3.744025 2.074830 2.075095 23 H 4.035101 3.075271 4.036133 2.071161 2.070197 21 22 23 21 C 0.000000 22 H 1.104267 0.000000 23 H 1.093239 1.810058 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7814345 0.6890765 0.6714110 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 600.6332083419 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= 1.39D-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= -0.000281 0.000073 0.000326 Rot= 1.000000 -0.000037 0.000021 -0.000014 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.528775499 A.U. after 10 cycles NFock= 10 Conv=0.46D-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=164638452. 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 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-02 3.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.65D-05 1.80D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-07 5.09D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-10 1.43D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.49D-14 4.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230188 0.000031584 0.000044589 2 6 -0.000289617 0.000041198 0.000051749 3 6 -0.000266635 0.000018479 0.000058452 4 6 -0.000090992 0.000001464 -0.000058963 5 1 -0.000025439 0.000005516 0.000003504 6 1 -0.000007169 -0.000015628 -0.000037620 7 6 -0.000199083 0.000117525 0.000016012 8 1 -0.000051488 0.000043743 0.000060097 9 1 0.000034926 0.000025585 0.000000840 10 6 -0.000537782 0.000011454 0.000299649 11 1 -0.000074152 -0.000032164 0.000111749 12 1 0.000063184 -0.000036687 0.000019999 13 1 -0.000018494 -0.000005171 -0.000004475 14 1 -0.000034747 0.000012038 0.000006090 15 6 0.000448310 -0.000078113 -0.000210668 16 1 0.000050482 -0.000011637 -0.000021257 17 6 0.000592700 -0.000078549 -0.000222354 18 1 0.000080792 0.000004561 -0.000012242 19 8 0.000115229 -0.000055062 -0.000114414 20 8 0.000466698 -0.000029537 -0.000122492 21 6 0.000022766 0.000023070 0.000111528 22 1 -0.000025324 0.000011129 0.000046548 23 1 -0.000023979 -0.000004799 -0.000026322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592700 RMS 0.000154716 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 = 0.000000081 at pt 9 Maximum DWI gradient std dev = 0.069893549 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 15.39508 # 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 -1.201531 -0.722946 1.576333 2 6 0 -1.817901 -1.417901 0.606111 3 6 0 -1.663483 1.429612 0.516592 4 6 0 -1.009059 0.726175 1.455084 5 1 0 -0.816702 -1.227011 2.460110 6 1 0 -0.334462 1.222657 2.148692 7 6 0 -2.286380 -0.726654 -0.654529 8 1 0 -1.474086 -0.780512 -1.397999 9 1 0 -3.141416 -1.253544 -1.094800 10 6 0 -2.651032 0.748498 -0.404153 11 1 0 -2.724524 1.281840 -1.359699 12 1 0 -3.653996 0.809286 0.052770 13 1 0 -1.542982 2.508440 0.445878 14 1 0 -1.928403 -2.497650 0.679942 15 6 0 1.484476 0.648154 -1.393657 16 1 0 1.076469 1.368911 -2.083875 17 6 0 1.514015 -0.681885 -1.395054 18 1 0 1.145650 -1.418858 -2.090706 19 8 0 2.058464 1.145603 -0.232001 20 8 0 2.107666 -1.155904 -0.232882 21 6 0 2.678188 0.006786 0.366224 22 1 0 3.763324 0.030870 0.163109 23 1 0 2.482687 0.001909 1.441884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343207 0.000000 3 C 2.443349 2.853101 0.000000 4 C 1.466867 2.443776 1.343079 0.000000 5 H 1.087767 2.115691 3.398815 2.204998 0.000000 6 H 2.205624 3.398925 2.114917 1.087505 2.516031 7 C 2.480657 1.512120 2.531602 2.862294 3.480127 8 H 2.987348 2.130945 2.930218 3.259821 3.939101 9 H 3.343596 2.161435 3.461241 3.868868 4.247632 10 C 2.861560 2.531407 1.512264 2.480592 3.933371 11 H 3.867681 3.460488 2.160581 3.342841 4.952278 12 H 3.268573 2.939012 2.135902 2.994843 4.241702 13 H 3.440404 3.939214 1.087838 2.116610 4.305602 14 H 2.116939 1.087897 3.939574 3.440797 2.453446 15 C 4.232658 4.378738 3.764223 3.786704 4.864481 16 H 4.791897 4.835258 3.778022 4.157736 5.565133 17 C 4.025546 3.955761 4.267236 4.058549 4.537807 18 H 4.409164 4.006926 4.775250 4.670820 4.959592 19 O 4.170026 4.722308 3.807091 3.525886 4.598189 20 O 3.796247 4.022763 4.633375 4.013156 3.976076 21 C 4.129055 4.722509 4.571340 3.911384 4.256861 22 H 5.216822 5.783188 5.615307 4.992824 5.275900 23 H 3.757254 4.605370 4.481655 3.566095 3.665105 6 7 8 9 10 6 H 0.000000 7 C 3.932918 0.000000 8 H 4.229709 1.102484 0.000000 9 H 4.952857 1.096602 1.759454 0.000000 10 C 3.479704 1.540043 2.170439 2.173853 0.000000 11 H 4.245551 2.173312 2.412127 2.583049 1.096779 12 H 3.947540 2.174801 3.063364 2.415558 1.103816 13 H 2.452210 3.497052 3.771185 4.368203 2.246714 14 H 4.305642 2.246193 2.733643 2.483729 3.497846 15 C 4.023285 4.081148 3.285451 5.010453 4.253424 16 H 4.463938 4.212266 3.405257 5.064197 4.135293 17 C 4.427447 3.872130 2.989730 4.699998 4.513923 18 H 5.209686 3.784254 2.783944 4.404326 4.685796 19 O 3.376349 4.749900 4.189078 5.791293 4.729343 20 O 4.158537 4.435052 3.785150 5.320272 5.128478 21 C 3.705616 5.121212 4.579705 6.131134 5.435458 22 H 4.706883 6.151528 5.525021 7.134948 6.479255 23 H 3.150577 5.260205 4.932866 6.296147 5.506390 11 12 13 14 15 11 H 0.000000 12 H 1.755646 0.000000 13 H 2.482075 2.738255 0.000000 14 H 4.367893 3.782439 5.026358 0.000000 15 C 4.256570 5.340600 4.001257 5.083663 0.000000 16 H 3.870344 5.220702 3.815718 5.623009 1.078129 17 C 4.671475 5.570290 4.786694 4.410539 1.330368 18 H 4.775603 5.709266 5.393206 4.276690 2.207537 19 O 4.916018 5.729433 3.909892 5.477229 1.387934 20 O 5.528324 6.094285 5.216834 4.350101 2.233917 21 C 5.813249 6.390525 4.907432 5.252742 2.221144 22 H 6.780564 7.458870 5.863037 6.249503 2.828022 23 H 6.049970 6.343531 4.845694 5.126994 3.074793 16 17 18 19 20 16 H 0.000000 17 C 2.207190 0.000000 18 H 2.788635 1.078310 0.000000 19 O 2.107989 2.233569 3.296130 0.000000 20 O 3.296093 1.388437 2.108585 2.302033 0.000000 21 C 3.228602 2.220736 3.227637 1.427878 1.426980 22 H 3.749464 2.827593 3.746146 2.074920 2.075197 23 H 4.034491 3.074755 4.035522 2.071206 2.070268 21 22 23 21 C 0.000000 22 H 1.104245 0.000000 23 H 1.093292 1.810010 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7817835 0.6842276 0.6669707 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 599.9335009808 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= 1.40D-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= -0.000350 0.000080 0.000316 Rot= 1.000000 -0.000029 0.000031 -0.000009 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.528871759 A.U. after 10 cycles NFock= 10 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=164638452. 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 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-02 3.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.59D-05 1.79D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-07 5.07D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-10 1.43D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.61D-14 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170802 0.000021481 0.000022656 2 6 -0.000229854 0.000036659 0.000046420 3 6 -0.000254788 0.000022197 0.000084129 4 6 -0.000123898 0.000015924 -0.000021940 5 1 -0.000013609 0.000001689 0.000001478 6 1 -0.000008689 -0.000006418 -0.000020151 7 6 -0.000232916 0.000090568 0.000057232 8 1 -0.000034894 0.000025647 0.000026759 9 1 -0.000000489 0.000011067 0.000001894 10 6 -0.000415630 0.000020677 0.000232910 11 1 -0.000052788 -0.000012998 0.000062167 12 1 0.000017776 -0.000018219 0.000020474 13 1 -0.000020737 0.000000779 0.000003254 14 1 -0.000023686 0.000005516 0.000004132 15 6 0.000398124 -0.000073950 -0.000183264 16 1 0.000044938 -0.000010771 -0.000017082 17 6 0.000532705 -0.000070558 -0.000194976 18 1 0.000074348 0.000007157 -0.000006999 19 8 0.000110459 -0.000057482 -0.000111501 20 8 0.000441229 -0.000027297 -0.000116563 21 6 0.000019871 0.000015360 0.000099730 22 1 -0.000035800 0.000009284 0.000045183 23 1 -0.000020869 -0.000006315 -0.000035941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532705 RMS 0.000135436 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.045083342 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26514 NET REACTION COORDINATE UP TO THIS POINT = 15.66022 # 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 -1.207125 -0.722245 1.576969 2 6 0 -1.825632 -1.416688 0.607677 3 6 0 -1.672555 1.430679 0.519711 4 6 0 -1.013781 0.726707 1.454846 5 1 0 -0.821265 -1.226407 2.460248 6 1 0 -0.335615 1.222648 2.145351 7 6 0 -2.294955 -0.723760 -0.651751 8 1 0 -1.481269 -0.772078 -1.394252 9 1 0 -3.147673 -1.252035 -1.094729 10 6 0 -2.664254 0.749051 -0.396195 11 1 0 -2.745844 1.284340 -1.349921 12 1 0 -3.664345 0.804560 0.067612 13 1 0 -1.552032 2.509450 0.448453 14 1 0 -1.937107 -2.496325 0.681414 15 6 0 1.497974 0.645444 -1.400476 16 1 0 1.093024 1.365100 -2.093649 17 6 0 1.532341 -0.684472 -1.402317 18 1 0 1.172048 -1.422411 -2.101184 19 8 0 2.061484 1.144509 -0.234425 20 8 0 2.119180 -1.157054 -0.236141 21 6 0 2.678780 0.007493 0.369854 22 1 0 3.765990 0.035683 0.178924 23 1 0 2.471431 0.001215 1.443347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343253 0.000000 3 C 2.443256 2.852835 0.000000 4 C 1.466887 2.443551 1.343144 0.000000 5 H 1.087772 2.115887 3.398600 2.205118 0.000000 6 H 2.205719 3.398631 2.115039 1.087504 2.516523 7 C 2.480034 1.512142 2.530081 2.860596 3.479792 8 H 2.984258 2.131157 2.924377 3.253039 3.936901 9 H 3.344305 2.161733 3.461119 3.869011 4.248611 10 C 2.860300 2.530114 1.512272 2.480103 3.931706 11 H 3.867910 3.460424 2.160761 3.343309 4.952297 12 H 3.263008 2.933681 2.136269 2.992652 4.234694 13 H 3.440402 3.938880 1.087820 2.116771 4.305574 14 H 2.117133 1.087878 3.939225 3.440735 2.453985 15 C 4.248919 4.396752 3.788926 3.803733 4.877282 16 H 4.808444 4.853253 3.805572 4.175882 5.578386 17 C 4.047498 3.981482 4.294113 4.078914 4.555497 18 H 4.436159 4.040303 4.806347 4.694881 4.981804 19 O 4.177286 4.730596 3.820165 3.533476 4.603557 20 O 3.813231 4.042398 4.652410 4.027833 3.990180 21 C 4.133993 4.730177 4.580614 3.915289 4.259409 22 H 5.221194 5.793052 5.624938 4.995169 5.276383 23 H 3.751403 4.601472 4.479853 3.559940 3.658277 6 7 8 9 10 6 H 0.000000 7 C 3.930814 0.000000 8 H 4.221403 1.102600 0.000000 9 H 4.952762 1.096555 1.759822 0.000000 10 C 3.479412 1.539762 2.170116 2.173935 0.000000 11 H 4.246168 2.173295 2.414533 2.580657 1.096715 12 H 3.946168 2.174506 3.064091 2.418176 1.103803 13 H 2.452549 3.495144 3.764173 4.367637 2.247103 14 H 4.305653 2.246635 2.736641 2.483629 3.496062 15 C 4.033374 4.101417 3.299288 5.027519 4.282926 16 H 4.475536 4.233298 3.418139 5.082396 4.168693 17 C 4.439855 3.900395 3.014894 4.724327 4.547381 18 H 5.225174 3.822182 2.821840 4.438690 4.726462 19 O 3.378687 4.758481 4.191611 5.798177 4.745013 20 O 4.166594 4.454779 3.801665 5.337221 5.151707 21 C 3.703454 5.129955 4.585391 6.138319 5.448371 22 H 4.700946 6.164562 5.537246 7.146968 6.495206 23 H 3.140735 5.256753 4.926844 6.291803 5.506217 11 12 13 14 15 11 H 0.000000 12 H 1.755914 0.000000 13 H 2.481981 2.741087 0.000000 14 H 4.367357 3.775705 5.025967 0.000000 15 C 4.291939 5.369371 4.024375 5.099486 0.000000 16 H 3.911082 5.255266 3.842934 5.638553 1.078136 17 C 4.709759 5.602094 4.810389 4.434164 1.330362 18 H 4.820869 5.749241 5.420405 4.308479 2.207543 19 O 4.937032 5.743858 3.922612 5.484812 1.387906 20 O 5.556021 6.114684 5.233519 4.369098 2.233958 21 C 5.832196 6.400148 4.915866 5.260474 2.221565 22 H 6.804447 7.470840 5.871417 6.260102 2.830231 23 H 6.055470 6.339224 4.844514 5.123812 3.074081 16 17 18 19 20 16 H 0.000000 17 C 2.207189 0.000000 18 H 2.788641 1.078322 0.000000 19 O 2.107911 2.233637 3.296204 0.000000 20 O 3.296147 1.388409 2.108519 2.302286 0.000000 21 C 3.229019 2.221199 3.228140 1.427940 1.427077 22 H 3.751891 2.829865 3.748795 2.075017 2.075304 23 H 4.033674 3.074062 4.034700 2.071254 2.070350 21 22 23 21 C 0.000000 22 H 1.104208 0.000000 23 H 1.093353 1.809928 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7815462 0.6792542 0.6624017 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 599.1833447281 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= 1.40D-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= -0.000391 0.000085 0.000306 Rot= 1.000000 -0.000025 0.000036 -0.000007 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.528955803 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. 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 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-02 3.52D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.57D-05 1.78D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-07 5.13D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-10 1.44D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.77D-14 3.99D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135392 0.000018589 0.000013694 2 6 -0.000186177 0.000033199 0.000038803 3 6 -0.000236850 0.000024630 0.000091397 4 6 -0.000133913 0.000023455 -0.000001323 5 1 -0.000008559 0.000001126 -0.000000716 6 1 -0.000009087 -0.000001744 -0.000010804 7 6 -0.000226656 0.000072715 0.000066470 8 1 -0.000027975 0.000017242 0.000014010 9 1 -0.000011750 0.000005646 0.000003254 10 6 -0.000338436 0.000023239 0.000187720 11 1 -0.000040597 -0.000004636 0.000038303 12 1 -0.000000943 -0.000010063 0.000018735 13 1 -0.000020773 0.000002521 0.000006626 14 1 -0.000016998 0.000003084 0.000002539 15 6 0.000346654 -0.000069949 -0.000156970 16 1 0.000038749 -0.000009580 -0.000013790 17 6 0.000471398 -0.000062453 -0.000169469 18 1 0.000066887 0.000008711 -0.000003272 19 8 0.000100514 -0.000058777 -0.000102898 20 8 0.000409512 -0.000025109 -0.000107468 21 6 0.000019642 0.000008119 0.000085268 22 1 -0.000042289 0.000007507 0.000041617 23 1 -0.000016960 -0.000007474 -0.000041728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471398 RMS 0.000119508 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 = 0.000000028 at pt 8 Maximum DWI gradient std dev = 0.040700580 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 15.92567 # 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 -1.212304 -0.721448 1.577500 2 6 0 -1.832817 -1.415429 0.609120 3 6 0 -1.682203 1.431969 0.523322 4 6 0 -1.019284 0.727556 1.455258 5 1 0 -0.824693 -1.225856 2.459877 6 1 0 -0.338459 1.223212 2.143354 7 6 0 -2.304100 -0.721052 -0.648791 8 1 0 -1.490027 -0.764967 -1.391317 9 1 0 -3.155342 -1.250491 -1.093150 10 6 0 -2.677029 0.749898 -0.388861 11 1 0 -2.764968 1.286826 -1.341059 12 1 0 -3.674853 0.801220 0.080286 13 1 0 -1.562374 2.510813 0.452154 14 1 0 -1.944355 -2.495077 0.682418 15 6 0 1.511275 0.642595 -1.407153 16 1 0 1.109100 1.361155 -2.103083 17 6 0 1.550765 -0.687167 -1.409557 18 1 0 1.198594 -1.426041 -2.111582 19 8 0 2.064512 1.143244 -0.236908 20 8 0 2.131207 -1.158357 -0.239663 21 6 0 2.679447 0.008054 0.373334 22 1 0 3.768594 0.040603 0.194815 23 1 0 2.460114 0.000146 1.444498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343282 0.000000 3 C 2.443215 2.852670 0.000000 4 C 1.466905 2.443393 1.343192 0.000000 5 H 1.087777 2.116024 3.398471 2.205208 0.000000 6 H 2.205787 3.398442 2.115120 1.087508 2.516852 7 C 2.479595 1.512154 2.529052 2.859412 3.479554 8 H 2.982096 2.131280 2.920497 3.248416 3.935325 9 H 3.344795 2.161943 3.461028 3.869082 4.249298 10 C 2.859520 2.529288 1.512276 2.479797 3.930657 11 H 3.868064 3.460388 2.160871 3.343588 4.952308 12 H 3.259496 2.930238 2.136534 2.991324 4.230237 13 H 3.440416 3.938674 1.087809 2.116878 4.305557 14 H 2.117270 1.087866 3.939001 3.440697 2.454369 15 C 4.264581 4.414043 3.814204 3.821563 4.888944 16 H 4.824194 4.870353 3.833327 4.194432 5.590419 17 C 4.069181 4.006751 4.321903 4.100458 4.572254 18 H 4.462982 4.073302 4.838382 4.720096 5.003199 19 O 4.184098 4.738328 3.833953 3.542036 4.607905 20 O 3.830409 4.062020 4.672690 4.044133 4.003676 21 C 4.138588 4.737343 4.590645 3.920312 4.260891 22 H 5.225121 5.802370 5.635159 4.998440 5.275672 23 H 3.745002 4.596844 4.478558 3.554638 3.650210 6 7 8 9 10 6 H 0.000000 7 C 3.929374 0.000000 8 H 4.215787 1.102718 0.000000 9 H 4.952676 1.096528 1.760088 0.000000 10 C 3.479231 1.539588 2.169955 2.174020 0.000000 11 H 4.246543 2.173294 2.416165 2.579114 1.096680 12 H 3.945358 2.174357 3.064640 2.419993 1.103805 13 H 2.452762 3.493878 3.759567 4.367255 2.247350 14 H 4.305683 2.246931 2.738625 2.483571 3.494898 15 C 4.045334 4.122103 3.315011 5.045760 4.311650 16 H 4.488506 4.254467 3.432560 5.101581 4.200830 17 C 4.454423 3.929364 3.041842 4.750252 4.580526 18 H 5.242666 3.860782 2.860854 4.474906 4.766858 19 O 3.383240 4.767601 4.196270 5.806031 4.760255 20 O 4.177306 4.475552 3.820261 5.355794 5.175213 21 C 3.703692 5.139268 4.593045 6.146484 5.461054 22 H 4.697154 6.178140 5.551384 7.160075 6.510748 23 H 3.133098 5.253544 4.922485 6.287853 5.505776 11 12 13 14 15 11 H 0.000000 12 H 1.756111 0.000000 13 H 2.481932 2.742910 0.000000 14 H 4.366996 3.771308 5.025720 0.000000 15 C 4.325004 5.397551 4.049022 5.113968 0.000000 16 H 3.949001 5.288368 3.871398 5.652709 1.078143 17 C 4.746250 5.634005 4.835770 4.456541 1.330350 18 H 4.864481 5.789254 5.449266 4.339055 2.207542 19 O 4.956173 5.758290 3.936923 5.491225 1.387874 20 O 5.582519 6.136174 5.252043 4.387169 2.234004 21 C 5.849449 6.410313 4.925755 5.266947 2.222026 22 H 6.826377 7.483085 5.881104 6.269387 2.832699 23 H 6.059402 6.335662 4.844441 5.119204 3.073263 16 17 18 19 20 16 H 0.000000 17 C 2.207185 0.000000 18 H 2.788645 1.078331 0.000000 19 O 2.107821 2.233706 3.296277 0.000000 20 O 3.296206 1.388374 2.108435 2.302568 0.000000 21 C 3.229476 2.221701 3.228677 1.428004 1.427181 22 H 3.754611 2.832389 3.751721 2.075113 2.075407 23 H 4.032731 3.073263 4.033751 2.071304 2.070437 21 22 23 21 C 0.000000 22 H 1.104161 0.000000 23 H 1.093417 1.809825 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7810212 0.6742553 0.6577986 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 598.4126227867 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= 1.41D-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= -0.000411 0.000090 0.000298 Rot= 1.000000 -0.000025 0.000037 -0.000007 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.529029458 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=164638452. 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 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-02 3.54D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.56D-05 1.78D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-07 5.24D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-10 1.45D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.95D-14 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112653 0.000019123 0.000010796 2 6 -0.000151991 0.000030700 0.000031017 3 6 -0.000217058 0.000025905 0.000090013 4 6 -0.000132806 0.000027742 0.000009946 5 1 -0.000006392 0.000001505 -0.000001931 6 1 -0.000009216 0.000000489 -0.000006028 7 6 -0.000202940 0.000061371 0.000062254 8 1 -0.000024235 0.000013285 0.000009451 9 1 -0.000013311 0.000003812 0.000003833 10 6 -0.000285373 0.000022511 0.000155364 11 1 -0.000032979 -0.000001739 0.000027497 12 1 -0.000006669 -0.000006756 0.000015881 13 1 -0.000019853 0.000002671 0.000007761 14 1 -0.000012628 0.000002424 0.000001335 15 6 0.000297792 -0.000066113 -0.000132557 16 1 0.000032683 -0.000008303 -0.000011085 17 6 0.000413103 -0.000054663 -0.000146347 18 1 0.000059467 0.000009870 -0.000000338 19 8 0.000086747 -0.000059722 -0.000091793 20 8 0.000375132 -0.000023125 -0.000097306 21 6 0.000021204 0.000001559 0.000069650 22 1 -0.000045249 0.000005853 0.000036742 23 1 -0.000012777 -0.000008399 -0.000044157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413103 RMS 0.000105175 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 = 0.000000024 at pt 8 Maximum DWI gradient std dev = 0.044631512 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 16.19122 # 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 -1.217309 -0.720478 1.578028 2 6 0 -1.839521 -1.414071 0.610431 3 6 0 -1.692344 1.433469 0.527285 4 6 0 -1.025402 0.728721 1.456147 5 1 0 -0.827630 -1.225193 2.459324 6 1 0 -0.342523 1.224283 2.142284 7 6 0 -2.313291 -0.718373 -0.645824 8 1 0 -1.499268 -0.758307 -1.388793 9 1 0 -3.163360 -1.248966 -1.091003 10 6 0 -2.689578 0.750878 -0.381879 11 1 0 -2.782977 1.289329 -1.332669 12 1 0 -3.685486 0.798380 0.091732 13 1 0 -1.573704 2.512466 0.456580 14 1 0 -1.950507 -2.493812 0.683048 15 6 0 1.524256 0.639599 -1.413622 16 1 0 1.124497 1.357076 -2.112066 17 6 0 1.569200 -0.689973 -1.416747 18 1 0 1.225174 -1.429736 -2.121879 19 8 0 2.067433 1.141767 -0.239362 20 8 0 2.143690 -1.159825 -0.243427 21 6 0 2.680292 0.008437 0.376547 22 1 0 3.771180 0.045629 0.210308 23 1 0 2.449177 -0.001369 1.445280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343303 0.000000 3 C 2.443197 2.852553 0.000000 4 C 1.466922 2.443273 1.343231 0.000000 5 H 1.087782 2.116129 3.398381 2.205280 0.000000 6 H 2.205840 3.398306 2.115183 1.087515 2.517097 7 C 2.479254 1.512161 2.528277 2.858500 3.479368 8 H 2.980429 2.131360 2.917621 3.244916 3.934092 9 H 3.345167 2.162103 3.460954 3.869120 4.249826 10 C 2.858969 2.528692 1.512278 2.479579 3.929904 11 H 3.868178 3.460364 2.160945 3.343778 4.952314 12 H 3.256978 2.927725 2.136740 2.990407 4.227018 13 H 3.440435 3.938530 1.087800 2.116959 4.305544 14 H 2.117377 1.087857 3.938838 3.440672 2.454670 15 C 4.279716 4.430502 3.839775 3.839827 4.899851 16 H 4.839120 4.886374 3.860907 4.212961 5.601475 17 C 4.090751 4.031519 4.350395 4.122884 4.588593 18 H 4.489776 4.105864 4.871132 4.746188 5.024268 19 O 4.190513 4.745392 3.848216 3.551194 4.611594 20 O 3.847992 4.081628 4.694075 4.061810 4.017199 21 C 4.143208 4.744148 4.601455 3.926387 4.262080 22 H 5.229015 5.811264 5.645943 5.002591 5.274667 23 H 3.738697 4.591909 4.478133 3.550471 3.641908 6 7 8 9 10 6 H 0.000000 7 C 3.928280 0.000000 8 H 4.211558 1.102829 0.000000 9 H 4.952598 1.096509 1.760292 0.000000 10 C 3.479106 1.539467 2.169874 2.174099 0.000000 11 H 4.246804 2.173299 2.417410 2.577991 1.096656 12 H 3.944815 2.174270 3.065090 2.421385 1.103810 13 H 2.452921 3.492937 3.756181 4.366966 2.247528 14 H 4.305718 2.247152 2.740095 2.483528 3.494039 15 C 4.058472 4.142508 3.331134 5.064041 4.339732 16 H 4.502141 4.275013 3.447043 5.120522 4.231807 17 C 4.470544 3.958392 3.069356 4.776579 4.613480 18 H 5.261614 3.899425 2.900141 4.511609 4.807075 19 O 3.389238 4.776618 4.201527 5.813957 4.775171 20 O 4.190089 4.496831 3.839821 5.375046 5.199081 21 C 3.705877 5.148725 4.601417 6.154920 5.473750 22 H 4.695136 6.191724 5.566063 7.173370 6.526060 23 H 3.127559 5.250515 4.918855 6.284091 5.505560 11 12 13 14 15 11 H 0.000000 12 H 1.756267 0.000000 13 H 2.481898 2.744236 0.000000 14 H 4.366724 3.768068 5.025544 0.000000 15 C 4.356714 5.425193 4.074635 5.127209 0.000000 16 H 3.985021 5.320226 3.900405 5.665478 1.078149 17 C 4.781856 5.665901 4.862388 4.477869 1.330335 18 H 4.907285 5.829165 5.479337 4.368618 2.207538 19 O 4.974291 5.772661 3.952345 5.496555 1.387841 20 O 5.608641 6.158425 5.272073 4.404580 2.234051 21 C 5.865954 6.420924 4.936907 5.272522 2.222497 22 H 6.847228 7.495503 5.891835 6.277734 2.835245 23 H 6.062865 6.332913 4.845665 5.113755 3.072400 16 17 18 19 20 16 H 0.000000 17 C 2.207179 0.000000 18 H 2.788648 1.078338 0.000000 19 O 2.107726 2.233774 3.296347 0.000000 20 O 3.296265 1.388337 2.108342 2.302859 0.000000 21 C 3.229942 2.222208 3.229217 1.428068 1.427286 22 H 3.757426 2.834984 3.754723 2.075205 2.075504 23 H 4.031732 3.072415 4.032746 2.071354 2.070525 21 22 23 21 C 0.000000 22 H 1.104108 0.000000 23 H 1.093481 1.809711 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803796 0.6692661 0.6531958 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 597.6350194662 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= 1.41D-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= -0.000420 0.000095 0.000290 Rot= 1.000000 -0.000026 0.000035 -0.000007 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.529093725 A.U. after 10 cycles NFock= 10 Conv=0.32D-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=164638452. 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 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-02 3.56D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.57D-05 1.78D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-07 5.34D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-10 1.46D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.13D-14 3.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096047 0.000020882 0.000010215 2 6 -0.000123394 0.000028835 0.000023935 3 6 -0.000197365 0.000026441 0.000085276 4 6 -0.000127393 0.000030644 0.000016525 5 1 -0.000005259 0.000001997 -0.000002327 6 1 -0.000009179 0.000001718 -0.000003269 7 6 -0.000173917 0.000053663 0.000053820 8 1 -0.000021260 0.000011134 0.000007599 9 1 -0.000011895 0.000003048 0.000003649 10 6 -0.000244106 0.000020259 0.000129977 11 1 -0.000027512 -0.000000939 0.000021878 12 1 -0.000007637 -0.000005372 0.000012909 13 1 -0.000018597 0.000002375 0.000007973 14 1 -0.000009384 0.000002356 0.000000426 15 6 0.000252700 -0.000062568 -0.000110232 16 1 0.000026982 -0.000007038 -0.000008809 17 6 0.000359145 -0.000047124 -0.000125717 18 1 0.000052526 0.000010919 0.000002147 19 8 0.000071295 -0.000060615 -0.000080106 20 8 0.000340719 -0.000021381 -0.000087279 21 6 0.000023879 -0.000004375 0.000054179 22 1 -0.000045625 0.000004314 0.000031349 23 1 -0.000008677 -0.000009175 -0.000044117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359145 RMS 0.000092104 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 = 0.000000021 at pt 159 Maximum DWI gradient std dev = 0.050009630 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 16.45679 # 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 -1.222256 -0.719273 1.578614 2 6 0 -1.845743 -1.412573 0.611604 3 6 0 -1.702981 1.435190 0.531547 4 6 0 -1.032102 0.730234 1.457460 5 1 0 -0.830379 -1.224310 2.458755 6 1 0 -0.347663 1.225876 2.141994 7 6 0 -2.322252 -0.715647 -0.642938 8 1 0 -1.508446 -0.751676 -1.386494 9 1 0 -3.171189 -1.247493 -1.088743 10 6 0 -2.702001 0.751920 -0.375144 11 1 0 -2.800348 1.291858 -1.324569 12 1 0 -3.696246 0.795612 0.102330 13 1 0 -1.585952 2.514404 0.461570 14 1 0 -1.955671 -2.492474 0.683335 15 6 0 1.536820 0.636444 -1.419829 16 1 0 1.139036 1.352860 -2.120494 17 6 0 1.587603 -0.692900 -1.423885 18 1 0 1.251732 -1.433488 -2.132085 19 8 0 2.070157 1.140032 -0.241710 20 8 0 2.156638 -1.161483 -0.247447 21 6 0 2.681426 0.008604 0.379397 22 1 0 3.773821 0.050768 0.225042 23 1 0 2.438980 -0.003417 1.445657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343320 0.000000 3 C 2.443186 2.852463 0.000000 4 C 1.466939 2.443176 1.343263 0.000000 5 H 1.087786 2.116217 3.398309 2.205341 0.000000 6 H 2.205882 3.398198 2.115239 1.087522 2.517293 7 C 2.478971 1.512165 2.527649 2.857749 3.479213 8 H 2.979064 2.131420 2.915323 3.242073 3.933078 9 H 3.345467 2.162230 3.460890 3.869141 4.250256 10 C 2.858535 2.528217 1.512279 2.479409 3.929305 11 H 3.868268 3.460345 2.161001 3.343920 4.952315 12 H 3.254983 2.925714 2.136912 2.989701 4.224454 13 H 3.440455 3.938420 1.087794 2.117028 4.305534 14 H 2.117466 1.087849 3.938710 3.440654 2.454921 15 C 4.294314 4.446001 3.865511 3.858361 4.910138 16 H 4.853127 4.901111 3.888079 4.231224 5.611589 17 C 4.112299 4.055737 4.379545 4.146120 4.604772 18 H 4.516637 4.137948 4.904546 4.773094 5.045271 19 O 4.196496 4.751653 3.862850 3.560775 4.614730 20 O 3.866132 4.101228 4.716587 4.080853 4.031098 21 C 4.148092 4.750676 4.613168 3.933607 4.263401 22 H 5.233155 5.819819 5.657378 5.007736 5.273894 23 H 3.732932 4.586961 4.478954 3.547787 3.633959 6 7 8 9 10 6 H 0.000000 7 C 3.927385 0.000000 8 H 4.208130 1.102930 0.000000 9 H 4.952526 1.096493 1.760455 0.000000 10 C 3.479012 1.539375 2.169839 2.174169 0.000000 11 H 4.247008 2.173309 2.418445 2.577099 1.096638 12 H 3.944408 2.174209 3.065479 2.422523 1.103817 13 H 2.453057 3.492178 3.753482 4.366728 2.247667 14 H 4.305752 2.247331 2.741274 2.483490 3.493348 15 C 4.072504 4.162229 3.346885 5.081750 4.367186 16 H 4.516105 4.294462 3.460779 5.138520 4.261566 17 C 4.488034 3.987149 3.096832 4.802706 4.646296 18 H 5.281859 3.937793 2.939279 4.548119 4.847150 19 O 3.396361 4.785163 4.206601 5.821464 4.789773 20 O 4.204811 4.518367 3.859820 5.394527 5.223389 21 C 3.709971 5.158149 4.609927 6.163304 5.486633 22 H 4.694914 6.205069 5.580619 7.186423 6.541262 23 H 3.124329 5.247745 4.915602 6.280518 5.505955 11 12 13 14 15 11 H 0.000000 12 H 1.756398 0.000000 13 H 2.481868 2.745294 0.000000 14 H 4.366501 3.765458 5.025406 0.000000 15 C 4.387445 5.452273 4.100988 5.139156 0.000000 16 H 4.019448 5.350834 3.929605 5.676730 1.078154 17 C 4.816974 5.697723 4.890111 4.498180 1.330320 18 H 4.949641 5.868899 5.510476 4.397212 2.207533 19 O 4.991739 5.786915 3.968707 5.500736 1.387809 20 O 5.634784 6.181328 5.293565 4.421422 2.234098 21 C 5.882184 6.432017 4.949374 5.277351 2.222953 22 H 6.867408 7.508112 5.903610 6.285315 2.837743 23 H 6.066503 6.331190 4.848498 5.107788 3.071535 16 17 18 19 20 16 H 0.000000 17 C 2.207173 0.000000 18 H 2.788650 1.078344 0.000000 19 O 2.107632 2.233839 3.296414 0.000000 20 O 3.296322 1.388300 2.108246 2.303146 0.000000 21 C 3.230394 2.222697 3.229736 1.428129 1.427389 22 H 3.760196 2.837526 3.757658 2.075289 2.075591 23 H 4.030729 3.071564 4.031736 2.071404 2.070612 21 22 23 21 C 0.000000 22 H 1.104052 0.000000 23 H 1.093543 1.809596 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7797030 0.6642995 0.6486065 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 596.8562758049 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= 1.41D-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= -0.000421 0.000101 0.000281 Rot= 1.000000 -0.000029 0.000031 -0.000008 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.529149500 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=164638452. 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 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-02 3.58D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.59D-05 1.78D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-07 5.46D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-10 1.47D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.32D-14 3.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082687 0.000023052 0.000010466 2 6 -0.000098745 0.000027399 0.000017941 3 6 -0.000178753 0.000026575 0.000079355 4 6 -0.000120741 0.000032722 0.000020891 5 1 -0.000004517 0.000002466 -0.000002282 6 1 -0.000009033 0.000002543 -0.000001359 7 6 -0.000144918 0.000047790 0.000044675 8 1 -0.000018618 0.000009721 0.000006740 9 1 -0.000009691 0.000002636 0.000003110 10 6 -0.000209383 0.000017380 0.000108507 11 1 -0.000023149 -0.000000873 0.000018217 12 1 -0.000007039 -0.000004694 0.000010121 13 1 -0.000017288 0.000001936 0.000007832 14 1 -0.000006754 0.000002549 -0.000000268 15 6 0.000211569 -0.000059550 -0.000090234 16 1 0.000021723 -0.000005821 -0.000006942 17 6 0.000309891 -0.000039700 -0.000107659 18 1 0.000046096 0.000011939 0.000004239 19 8 0.000055891 -0.000061503 -0.000068684 20 8 0.000308172 -0.000019832 -0.000078266 21 6 0.000027208 -0.000009847 0.000039813 22 1 -0.000044177 0.000002904 0.000025987 23 1 -0.000005056 -0.000009794 -0.000042199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309891 RMS 0.000080332 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 = 0.000000022 at pt 181 Maximum DWI gradient std dev = 0.055329956 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 16.72234 # 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 -1.227203 -0.717771 1.579307 2 6 0 -1.851440 -1.410901 0.612640 3 6 0 -1.714143 1.437155 0.536089 4 6 0 -1.039416 0.732149 1.459204 5 1 0 -0.833089 -1.223112 2.458280 6 1 0 -0.353903 1.228059 2.142478 7 6 0 -2.330802 -0.712838 -0.640185 8 1 0 -1.517242 -0.744881 -1.384327 9 1 0 -3.178507 -1.246106 -1.086602 10 6 0 -2.714320 0.752982 -0.368647 11 1 0 -2.817234 1.294400 -1.316727 12 1 0 -3.707129 0.792711 0.112161 13 1 0 -1.599148 2.516644 0.467065 14 1 0 -1.959821 -2.491024 0.683294 15 6 0 1.548848 0.633118 -1.425708 16 1 0 1.152500 1.348510 -2.128238 17 6 0 1.605916 -0.695952 -1.430973 18 1 0 1.278182 -1.437276 -2.142215 19 8 0 2.072613 1.137984 -0.243883 20 8 0 2.170092 -1.163361 -0.251774 21 6 0 2.682946 0.008507 0.381810 22 1 0 3.776601 0.056029 0.238756 23 1 0 2.429798 -0.006110 1.445608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343335 0.000000 3 C 2.443178 2.852391 0.000000 4 C 1.466955 2.443096 1.343291 0.000000 5 H 1.087790 2.116292 3.398248 2.205395 0.000000 6 H 2.205916 3.398107 2.115292 1.087529 2.517456 7 C 2.478730 1.512167 2.527124 2.857113 3.479081 8 H 2.977916 2.131465 2.913426 3.239692 3.932225 9 H 3.345714 2.162334 3.460835 3.869151 4.250612 10 C 2.858174 2.527821 1.512281 2.479269 3.928803 11 H 3.868339 3.460327 2.161045 3.344033 4.952310 12 H 3.253323 2.924033 2.137058 2.989127 4.222312 13 H 3.440475 3.938332 1.087789 2.117088 4.305526 14 H 2.117544 1.087843 3.938605 3.440642 2.455138 15 C 4.308303 4.460363 3.891302 3.877065 4.919814 16 H 4.866045 4.914308 3.914606 4.249017 5.620672 17 C 4.133863 4.079316 4.409339 4.170178 4.620924 18 H 4.543608 4.169468 4.938591 4.800822 5.066349 19 O 4.201980 4.756957 3.877806 3.570706 4.617312 20 O 3.884974 4.120826 4.740326 4.101384 4.045622 21 C 4.153401 4.756959 4.625929 3.942133 4.265104 22 H 5.237738 5.828081 5.669584 5.014046 5.273683 23 H 3.728001 4.582169 4.481349 3.546923 3.626711 6 7 8 9 10 6 H 0.000000 7 C 3.926630 0.000000 8 H 4.205259 1.103020 0.000000 9 H 4.952458 1.096480 1.760587 0.000000 10 C 3.478938 1.539301 2.169838 2.174232 0.000000 11 H 4.247176 2.173322 2.419342 2.576363 1.096622 12 H 3.944089 2.174162 3.065823 2.423479 1.103823 13 H 2.453181 3.491543 3.751254 4.366526 2.247782 14 H 4.305783 2.247480 2.742252 2.483455 3.492767 15 C 4.087342 4.180948 3.361771 5.098467 4.393898 16 H 4.530207 4.312406 3.473214 5.155062 4.289885 17 C 4.506913 4.015392 3.123890 4.828246 4.678930 18 H 5.303425 3.975635 2.977953 4.583988 4.887009 19 O 3.404529 4.792980 4.211040 5.828235 4.804011 20 O 4.221597 4.540031 3.879979 5.413991 5.248191 21 C 3.716142 5.167444 4.618269 6.171460 5.499809 22 H 4.696688 6.218043 5.594697 7.199004 6.556427 23 H 3.123747 5.245313 4.912580 6.277163 5.507240 11 12 13 14 15 11 H 0.000000 12 H 1.756509 0.000000 13 H 2.481840 2.746176 0.000000 14 H 4.366311 3.763269 5.025294 0.000000 15 C 4.417221 5.478668 4.127970 5.149651 0.000000 16 H 4.052192 5.379990 3.958750 5.686235 1.078159 17 C 4.851680 5.729383 4.918918 4.517398 1.330305 18 H 4.991585 5.908332 5.542640 4.424766 2.207527 19 O 5.008599 5.800982 3.985973 5.503624 1.387778 20 O 5.661107 6.204869 5.316610 4.437705 2.234145 21 C 5.898349 6.443659 4.963300 5.281461 2.223384 22 H 6.887071 7.520967 5.916539 6.292188 2.840133 23 H 6.070681 6.330724 4.853271 5.101438 3.070691 16 17 18 19 20 16 H 0.000000 17 C 2.207168 0.000000 18 H 2.788655 1.078349 0.000000 19 O 2.107539 2.233900 3.296476 0.000000 20 O 3.296378 1.388265 2.108152 2.303422 0.000000 21 C 3.230822 2.223160 3.230225 1.428186 1.427488 22 H 3.762854 2.839956 3.760463 2.075366 2.075669 23 H 4.029747 3.070730 4.030749 2.071452 2.070696 21 22 23 21 C 0.000000 22 H 1.103995 0.000000 23 H 1.093601 1.809484 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7790260 0.6593650 0.6440404 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 596.0793145469 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= 1.42D-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= -0.000419 0.000108 0.000269 Rot= 1.000000 -0.000032 0.000025 -0.000009 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.529197719 A.U. after 9 cycles NFock= 9 Conv=0.70D-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=164638452. 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 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-02 3.60D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.61D-05 1.78D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-07 5.59D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D-10 1.48D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.52D-14 3.86D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071410 0.000025373 0.000011295 2 6 -0.000077561 0.000026096 0.000013135 3 6 -0.000161604 0.000026637 0.000073094 4 6 -0.000113956 0.000034433 0.000024095 5 1 -0.000003968 0.000002902 -0.000001999 6 1 -0.000008867 0.000003094 0.000000108 7 6 -0.000117944 0.000042790 0.000035977 8 1 -0.000016253 0.000008654 0.000006355 9 1 -0.000007334 0.000002418 0.000002487 10 6 -0.000179292 0.000014407 0.000089791 11 1 -0.000019488 -0.000001058 0.000015314 12 1 -0.000005972 -0.000004306 0.000007588 13 1 -0.000016080 0.000001253 0.000007530 14 1 -0.000004548 0.000002961 -0.000000774 15 6 0.000174393 -0.000057135 -0.000072482 16 1 0.000016954 -0.000004750 -0.000005504 17 6 0.000265375 -0.000032192 -0.000092450 18 1 0.000040243 0.000012852 0.000005805 19 8 0.000041680 -0.000062557 -0.000057951 20 8 0.000278819 -0.000018379 -0.000070665 21 6 0.000030537 -0.000014743 0.000027336 22 1 -0.000041714 0.000001563 0.000021083 23 1 -0.000002011 -0.000010314 -0.000039169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278819 RMS 0.000069954 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 = 0.000000028 at pt 6 Maximum DWI gradient std dev = 0.060421806 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 16.98788 # 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 -1.232180 -0.715901 1.580168 2 6 0 -1.856548 -1.409020 0.613558 3 6 0 -1.725856 1.439392 0.540893 4 6 0 -1.047394 0.734531 1.461413 5 1 0 -0.835858 -1.221492 2.458008 6 1 0 -0.361330 1.230926 2.143792 7 6 0 -2.338775 -0.709939 -0.637599 8 1 0 -1.525395 -0.737839 -1.382221 9 1 0 -3.185057 -1.244850 -1.084725 10 6 0 -2.726497 0.754037 -0.362437 11 1 0 -2.833620 1.296919 -1.309197 12 1 0 -3.718116 0.789567 0.121159 13 1 0 -1.613340 2.519212 0.473023 14 1 0 -1.962881 -2.489422 0.682959 15 6 0 1.560181 0.629618 -1.431176 16 1 0 1.164618 1.344041 -2.135138 17 6 0 1.624054 -0.699123 -1.438022 18 1 0 1.304405 -1.441061 -2.152302 19 8 0 2.074736 1.135567 -0.245812 20 8 0 2.184113 -1.165498 -0.256493 21 6 0 2.684922 0.008084 0.383734 22 1 0 3.779590 0.061413 0.251287 23 1 0 2.421812 -0.009590 1.445123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343348 0.000000 3 C 2.443173 2.852334 0.000000 4 C 1.466970 2.443031 1.343315 0.000000 5 H 1.087794 2.116358 3.398194 2.205442 0.000000 6 H 2.205943 3.398030 2.115342 1.087535 2.517590 7 C 2.478524 1.512168 2.526685 2.856573 3.478970 8 H 2.976945 2.131497 2.911853 3.237686 3.931506 9 H 3.345918 2.162418 3.460788 3.869156 4.250910 10 C 2.857869 2.527487 1.512283 2.479152 3.928376 11 H 3.868395 3.460312 2.161082 3.344123 4.952300 12 H 3.251925 2.922614 2.137183 2.988656 4.220501 13 H 3.440495 3.938262 1.087786 2.117143 4.305520 14 H 2.117613 1.087838 3.938520 3.440637 2.455326 15 C 4.321561 4.473368 3.916993 3.895835 4.928830 16 H 4.877653 4.925660 3.940187 4.266108 5.628575 17 C 4.155457 4.102137 4.439735 4.195084 4.637143 18 H 4.570717 4.200314 4.973208 4.829400 5.087622 19 O 4.206878 4.761138 3.893034 3.580941 4.619299 20 O 3.904679 4.140439 4.765410 4.123585 4.061019 21 C 4.159242 4.762978 4.639860 3.952126 4.267360 22 H 5.242898 5.836049 5.682660 5.021680 5.274260 23 H 3.724080 4.577584 4.485570 3.548151 3.620367 6 7 8 9 10 6 H 0.000000 7 C 3.925988 0.000000 8 H 4.202838 1.103099 0.000000 9 H 4.952395 1.096469 1.760694 0.000000 10 C 3.478882 1.539242 2.169862 2.174287 0.000000 11 H 4.247317 2.173337 2.420129 2.575749 1.096609 12 H 3.943837 2.174123 3.066129 2.424285 1.103828 13 H 2.453299 3.491011 3.749406 4.366353 2.247878 14 H 4.305808 2.247606 2.743064 2.483421 3.492275 15 C 4.102948 4.198338 3.375369 5.113800 4.419649 16 H 4.544288 4.328421 3.483860 5.169662 4.316405 17 C 4.527277 4.042872 3.150181 4.852854 4.711248 18 H 5.326407 4.012684 3.015844 4.618820 4.926484 19 O 3.413754 4.799841 4.214501 5.834002 4.817780 20 O 4.240695 4.561721 3.900077 5.433254 5.273512 21 C 3.724621 5.176506 4.626204 6.179229 5.513318 22 H 4.700697 6.230529 5.608031 7.210933 6.571572 23 H 3.126164 5.243226 4.909650 6.273993 5.509582 11 12 13 14 15 11 H 0.000000 12 H 1.756604 0.000000 13 H 2.481813 2.746919 0.000000 14 H 4.366148 3.761414 5.025203 0.000000 15 C 4.445859 5.504158 4.155452 5.158483 0.000000 16 H 4.082929 5.407348 3.987554 5.693712 1.078162 17 C 4.885861 5.760731 4.948787 4.535398 1.330292 18 H 5.032953 5.947272 5.575781 4.451171 2.207522 19 O 5.024816 5.814767 4.004135 5.505044 1.387747 20 O 5.687647 6.229062 5.341342 4.453414 2.234192 21 C 5.914509 6.455893 4.978834 5.284803 2.223790 22 H 6.906238 7.534105 5.930736 6.298339 2.842413 23 H 6.075592 6.331687 4.860275 5.094702 3.069869 16 17 18 19 20 16 H 0.000000 17 C 2.207164 0.000000 18 H 2.788661 1.078352 0.000000 19 O 2.107447 2.233958 3.296533 0.000000 20 O 3.296433 1.388231 2.108059 2.303688 0.000000 21 C 3.231226 2.223596 3.230685 1.428241 1.427584 22 H 3.765400 2.842273 3.763138 2.075437 2.075741 23 H 4.028788 3.069919 4.029786 2.071499 2.070778 21 22 23 21 C 0.000000 22 H 1.103940 0.000000 23 H 1.093658 1.809377 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7783606 0.6544767 0.6395127 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.3068864792 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= 1.42D-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= -0.000413 0.000115 0.000257 Rot= 1.000000 -0.000033 0.000019 -0.000010 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.529239364 A.U. after 9 cycles NFock= 9 Conv=0.61D-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=164638452. 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 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-02 3.62D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.64D-05 1.79D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-07 5.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-10 1.49D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062181 0.000027797 0.000012426 2 6 -0.000059362 0.000025111 0.000009870 3 6 -0.000146160 0.000026607 0.000066630 4 6 -0.000107481 0.000035620 0.000026632 5 1 -0.000003537 0.000003311 -0.000001537 6 1 -0.000008719 0.000003460 0.000001278 7 6 -0.000093691 0.000038424 0.000028291 8 1 -0.000014159 0.000007758 0.000006216 9 1 -0.000004990 0.000002350 0.000001906 10 6 -0.000153032 0.000011342 0.000073406 11 1 -0.000016375 -0.000001283 0.000012756 12 1 -0.000004784 -0.000004036 0.000005345 13 1 -0.000015000 0.000000419 0.000007129 14 1 -0.000002679 0.000003592 -0.000001080 15 6 0.000140992 -0.000055714 -0.000057302 16 1 0.000012731 -0.000003900 -0.000004409 17 6 0.000225844 -0.000024408 -0.000080172 18 1 0.000034986 0.000013730 0.000006854 19 8 0.000029192 -0.000063779 -0.000047740 20 8 0.000253440 -0.000016623 -0.000064875 21 6 0.000033507 -0.000019338 0.000017214 22 1 -0.000039024 0.000000318 0.000016891 23 1 0.000000484 -0.000010757 -0.000035732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253440 RMS 0.000061052 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 = 0.000000028 at pt 6 Maximum DWI gradient std dev = 0.065580097 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 17.25339 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001457 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 -0.848081 -0.702713 1.456359 2 6 0 -1.123113 -1.361799 0.264084 3 6 0 -1.122461 1.361691 0.264570 4 6 0 -0.847725 0.702051 1.456630 5 1 0 -0.416215 -1.246032 2.293157 6 1 0 -0.415528 1.244827 2.293607 7 6 0 -2.117369 -0.778339 -0.719976 8 1 0 -1.923207 -1.170630 -1.727297 9 1 0 -3.119767 -1.140786 -0.453732 10 6 0 -2.117355 0.779058 -0.719346 11 1 0 -1.923864 1.172138 -1.726483 12 1 0 -3.119553 1.141308 -0.452090 13 1 0 -0.991234 2.442000 0.221729 14 1 0 -0.992290 -2.442140 0.220799 15 6 0 0.706373 0.696762 -0.889190 16 1 0 0.426746 1.337883 -1.716350 17 6 0 0.706442 -0.696722 -0.889337 18 1 0 0.426741 -1.337857 -1.716447 19 8 0 1.761674 1.143855 -0.095749 20 8 0 1.761640 -1.143834 -0.095817 21 6 0 2.551549 -0.000063 0.194668 22 1 0 3.459310 -0.000090 -0.434232 23 1 0 2.819785 -0.000066 1.255073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389804 0.000000 3 C 2.399460 2.723490 0.000000 4 C 1.404765 2.399476 1.389825 0.000000 5 H 1.087168 2.151800 3.378486 2.163563 0.000000 6 H 2.163562 3.378482 2.151837 1.087166 2.490859 7 C 2.520564 1.515699 2.557127 2.922527 3.491651 8 H 3.392713 2.154598 3.319846 3.847206 4.294271 9 H 3.000151 2.133245 3.281399 3.493953 3.855602 10 C 2.922395 2.557131 1.515707 2.520470 4.008746 11 H 3.847448 3.320300 2.154639 3.392826 4.927277 12 H 3.493161 3.280887 2.133202 2.999561 4.532528 13 H 3.381424 3.806320 1.089093 2.138457 4.268846 14 H 2.138459 1.089093 3.806309 3.381437 2.461139 15 C 3.142683 2.985755 2.262282 2.813915 3.893839 16 H 3.981871 3.689507 2.514886 3.477982 4.843898 17 C 2.814048 2.262737 2.985540 3.142541 3.419118 18 H 3.477827 2.514980 3.689446 3.981697 4.098284 19 O 3.553825 3.837939 2.914706 3.068229 4.020153 20 O 3.068303 2.915277 3.837391 3.553332 3.234300 21 C 3.693653 3.919475 3.918879 3.693315 3.842359 22 H 4.756221 4.831201 4.830672 4.755934 4.900073 23 H 3.739983 4.287519 4.286815 3.739548 3.619633 6 7 8 9 10 6 H 0.000000 7 C 4.008883 0.000000 8 H 4.926987 1.098311 0.000000 9 H 4.533423 1.098661 1.747746 0.000000 10 C 3.491568 1.557396 2.203393 2.182012 0.000000 11 H 4.294355 2.203375 2.342768 2.898223 1.098306 12 H 3.855038 2.182013 2.898699 2.282094 1.098659 13 H 2.461167 3.539148 4.209320 4.221760 2.217916 14 H 4.268830 2.217902 2.505677 2.583538 3.539174 15 C 3.418952 3.190309 3.332307 4.266796 2.830028 16 H 4.098517 3.455963 3.437301 4.507301 2.789042 17 C 3.893528 2.830062 2.800325 3.876444 3.190714 18 H 4.843574 2.788999 2.355916 3.769749 3.456583 19 O 3.234104 4.373952 4.647272 5.401499 3.945734 20 O 4.019342 3.945868 4.029956 4.894512 4.374118 21 C 3.841724 4.820901 5.008754 5.821125 4.820905 22 H 4.899520 5.637967 5.658063 6.677262 5.638046 23 H 3.618779 5.374199 5.723699 6.284866 5.374079 11 12 13 14 15 11 H 0.000000 12 H 1.747770 0.000000 13 H 2.505569 2.583713 0.000000 14 H 4.209838 4.221270 4.884140 0.000000 15 C 2.800926 3.876388 2.676165 3.737678 0.000000 16 H 2.356469 3.770045 2.643083 4.478256 1.083245 17 C 3.333461 4.267057 3.737398 2.676673 1.393484 18 H 3.438826 4.507889 4.478225 2.643107 2.214097 19 O 4.030295 4.894217 3.060142 4.532536 1.393951 20 O 4.648197 5.401375 4.531816 3.061042 2.265132 21 C 5.009411 5.820862 4.302989 4.303861 2.250553 22 H 5.658851 6.677167 5.118733 5.119514 2.875979 23 H 5.724155 6.284336 4.642775 4.643853 3.090299 16 17 18 19 20 16 H 0.000000 17 C 2.214000 0.000000 18 H 2.675740 1.083235 0.000000 19 O 2.108560 2.265175 3.250785 0.000000 20 O 3.250690 1.393925 2.108564 2.287689 0.000000 21 C 3.155452 2.250516 3.155450 1.420139 1.420053 22 H 3.553933 2.875883 3.553896 2.074885 2.074791 23 H 4.043031 3.090315 4.043053 2.062251 2.062227 21 22 23 21 C 0.000000 22 H 1.104330 0.000000 23 H 1.093805 1.806307 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9590914 1.0028930 0.9306279 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 649.7749061575 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.018216 -0.001321 -0.016827 Rot= 0.999993 0.003133 -0.001369 0.001459 Ang= 0.43 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.490969347 A.U. after 15 cycles NFock= 15 Conv=0.53D-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= 1.28D-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= 2.17D-02 3.57D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-07 6.96D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.13D-10 2.37D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.53D-13 5.90D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.01D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000245691 0.000926349 0.000528392 2 6 0.003715081 0.001065364 -0.002911747 3 6 0.003709054 -0.001065148 -0.002908591 4 6 0.000248225 -0.000925883 0.000525224 5 1 -0.000261934 0.000014517 0.000075173 6 1 -0.000261789 -0.000013823 0.000075788 7 6 -0.000009098 0.000012527 -0.000078341 8 1 -0.000111185 0.000011202 -0.000012672 9 1 0.000081687 -0.000017685 0.000142679 10 6 -0.000006308 -0.000014428 -0.000078201 11 1 -0.000109648 -0.000011216 -0.000012269 12 1 0.000081409 0.000017875 0.000141281 13 1 0.000111161 -0.000081378 -0.000090811 14 1 0.000110653 0.000081613 -0.000089162 15 6 -0.003693816 0.002026896 0.002721457 16 1 0.000311217 -0.000434291 0.000087545 17 6 -0.003688567 -0.002021118 0.002731762 18 1 0.000315120 0.000437539 0.000083754 19 8 -0.000204044 -0.000115247 -0.000352522 20 8 -0.000233088 0.000071191 -0.000353747 21 6 -0.000303668 0.000033352 -0.000229201 22 1 -0.000022262 0.000004899 0.000009569 23 1 -0.000023893 -0.000003109 -0.000005362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003715081 RMS 0.001209069 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 = 0.000002721 at pt 45 Maximum DWI gradient std dev = 0.053209532 at pt 40 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.26563 # 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 -0.847238 -0.699206 1.458021 2 6 0 -1.108241 -1.357286 0.252892 3 6 0 -1.107608 1.357181 0.253384 4 6 0 -0.846878 0.698547 1.458291 5 1 0 -0.427721 -1.246301 2.298660 6 1 0 -0.427035 1.245106 2.299114 7 6 0 -2.117367 -0.778212 -0.720363 8 1 0 -1.928799 -1.170085 -1.728860 9 1 0 -3.117013 -1.142091 -0.446340 10 6 0 -2.117344 0.778926 -0.719739 11 1 0 -1.929401 1.171582 -1.728043 12 1 0 -3.116791 1.142618 -0.444752 13 1 0 -0.985786 2.439033 0.217127 14 1 0 -0.986828 -2.439169 0.216207 15 6 0 0.691971 0.702623 -0.877181 16 1 0 0.437997 1.328841 -1.725566 17 6 0 0.692042 -0.702578 -0.877325 18 1 0 0.438040 -1.328747 -1.725733 19 8 0 1.761079 1.143652 -0.096806 20 8 0 1.761021 -1.143669 -0.096875 21 6 0 2.550305 -0.000030 0.193741 22 1 0 3.458720 -0.000041 -0.433799 23 1 0 2.818345 -0.000082 1.254474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397686 0.000000 3 C 2.397430 2.714467 0.000000 4 C 1.397754 2.397446 1.397705 0.000000 5 H 1.087190 2.158840 3.379870 2.159710 0.000000 6 H 2.159713 3.379868 2.158878 1.087188 2.491407 7 C 2.522861 1.516868 2.554937 2.922584 3.491205 8 H 3.398193 2.153069 3.315226 3.849711 4.298833 9 H 2.995766 2.137849 3.282329 3.488421 3.844239 10 C 2.922445 2.554937 1.516877 2.522769 4.008379 11 H 3.849926 3.315657 2.153101 3.398285 4.931078 12 H 3.487655 3.281845 2.137814 2.995210 4.523753 13 H 3.377508 3.798462 1.089293 2.142213 4.269181 14 H 2.142209 1.089292 3.798453 3.377518 2.464172 15 C 3.128492 2.959908 2.223760 2.796873 3.890756 16 H 3.987484 3.677013 2.511164 3.490719 4.855432 17 C 2.797005 2.224197 2.959704 3.128343 3.411214 18 H 3.490638 2.511326 3.676975 3.987348 4.117290 19 O 3.552033 3.822300 2.897860 3.068857 4.030010 20 O 3.068919 2.898384 3.821775 3.551540 3.246492 21 C 3.691958 3.902640 3.902038 3.691604 3.853896 22 H 4.754902 4.813605 4.813069 4.754598 4.911611 23 H 3.737206 4.273551 4.272874 3.736774 3.630472 6 7 8 9 10 6 H 0.000000 7 C 4.008527 0.000000 8 H 4.930824 1.098266 0.000000 9 H 4.524622 1.098539 1.748569 0.000000 10 C 3.491124 1.557139 2.202844 2.182748 0.000000 11 H 4.298896 2.202826 2.341667 2.899356 1.098261 12 H 3.843709 2.182751 2.899803 2.284710 1.098537 13 H 2.464211 3.536952 4.207360 4.219806 2.216776 14 H 4.269163 2.216768 2.506226 2.580516 3.536976 15 C 3.411057 3.179598 3.331791 4.254051 2.814758 16 H 4.117444 3.461212 3.441855 4.514423 2.800690 17 C 3.890446 2.814806 2.795082 3.858473 3.179990 18 H 4.855149 2.800707 2.372153 3.782868 3.461835 19 O 3.246316 4.373183 4.651041 5.398386 3.945027 20 O 4.029218 3.945148 4.034705 4.890536 4.373334 21 C 3.853246 4.819576 5.012763 5.816570 4.819560 22 H 4.911038 5.637412 5.663175 6.674182 5.637468 23 H 3.629636 5.372776 5.727527 6.278966 5.372652 11 12 13 14 15 11 H 0.000000 12 H 1.748591 0.000000 13 H 2.506099 2.580690 0.000000 14 H 4.207858 4.219338 4.878203 0.000000 15 C 2.795618 3.858401 2.650943 3.726221 0.000000 16 H 2.372617 3.783079 2.652121 4.471969 1.084624 17 C 3.332890 4.254301 3.725943 2.651446 1.405201 18 H 3.443316 4.515018 4.471930 2.652248 2.216075 19 O 4.035017 4.890265 3.053168 4.526100 1.395165 20 O 4.651915 5.398257 4.525406 3.054017 2.271682 21 C 5.013351 5.816295 4.295755 4.296652 2.256989 22 H 5.663887 6.674065 5.111402 5.112216 2.888811 23 H 5.727939 6.278453 4.636462 4.637509 3.091797 16 17 18 19 20 16 H 0.000000 17 C 2.216012 0.000000 18 H 2.657588 1.084620 0.000000 19 O 2.106585 2.271699 3.242930 0.000000 20 O 3.242889 1.395128 2.106588 2.287321 0.000000 21 C 3.148250 2.256967 3.148259 1.419613 1.419626 22 H 3.543919 2.888734 3.543877 2.074508 2.074508 23 H 4.038902 3.091801 4.038915 2.062012 2.062006 21 22 23 21 C 0.000000 22 H 1.104095 0.000000 23 H 1.094075 1.805643 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9643021 1.0065973 0.9336955 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 650.3556694701 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= 0.000031 0.000001 -0.000056 Rot= 1.000000 0.000000 0.000029 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.492196007 A.U. after 13 cycles NFock= 13 Conv=0.29D-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= 1.26D-01 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= 2.25D-02 3.63D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.05D-07 8.20D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.25D-10 2.28D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.50D-13 5.21D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000508799 0.001853560 0.000995749 2 6 0.008000923 0.002347063 -0.006117341 3 6 0.007997607 -0.002346877 -0.006119057 4 6 0.000507852 -0.001853052 0.000995081 5 1 -0.000554383 0.000008115 0.000203731 6 1 -0.000554709 -0.000007775 0.000203830 7 6 -0.000015473 0.000055736 -0.000178982 8 1 -0.000248593 0.000026007 -0.000050676 9 1 0.000148034 -0.000055086 0.000324385 10 6 -0.000012638 -0.000056450 -0.000180581 11 1 -0.000247673 -0.000026153 -0.000050767 12 1 0.000148261 0.000055176 0.000323596 13 1 0.000234485 -0.000162512 -0.000197912 14 1 0.000235305 0.000162729 -0.000198099 15 6 -0.007800125 0.003704305 0.006129176 16 1 0.000567122 -0.000650372 -0.000110508 17 6 -0.007800177 -0.003705045 0.006123652 18 1 0.000568122 0.000652144 -0.000109790 19 8 -0.000451714 -0.000142315 -0.000740326 20 8 -0.000454169 0.000140245 -0.000740647 21 6 -0.000682660 0.000000574 -0.000497272 22 1 -0.000037045 0.000000059 0.000014954 23 1 -0.000057154 -0.000000076 -0.000022196 ------------------------------------------------------------------- Cartesian Forces: Max 0.008000923 RMS 0.002561162 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 = 0.000002347 at pt 46 Maximum DWI gradient std dev = 0.025990789 at pt 11 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 0.53117 # 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 -0.846316 -0.695736 1.459744 2 6 0 -1.093347 -1.352858 0.241591 3 6 0 -1.092719 1.352754 0.242078 4 6 0 -0.845957 0.695078 1.460013 5 1 0 -0.439692 -1.246710 2.304185 6 1 0 -0.439013 1.245522 2.304643 7 6 0 -2.117388 -0.778086 -0.720684 8 1 0 -1.934309 -1.169496 -1.730312 9 1 0 -3.114212 -1.143484 -0.439046 10 6 0 -2.117360 0.778799 -0.720062 11 1 0 -1.934895 1.170990 -1.729494 12 1 0 -3.113982 1.144012 -0.437472 13 1 0 -0.980771 2.436113 0.212738 14 1 0 -0.981796 -2.436246 0.211813 15 6 0 0.677643 0.708826 -0.865325 16 1 0 0.448919 1.319398 -1.733887 17 6 0 0.677715 -0.708780 -0.865477 18 1 0 0.448973 -1.319293 -1.734068 19 8 0 1.760458 1.143494 -0.097825 20 8 0 1.760397 -1.143513 -0.097895 21 6 0 2.548994 -0.000029 0.192816 22 1 0 3.457953 -0.000041 -0.433512 23 1 0 2.817003 -0.000084 1.253851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405963 0.000000 3 C 2.395775 2.705612 0.000000 4 C 1.390814 2.395787 1.405985 0.000000 5 H 1.087196 2.166294 3.381707 2.155973 0.000000 6 H 2.155976 3.381703 2.166334 1.087195 2.492232 7 C 2.525207 1.518221 2.552907 2.922702 3.490574 8 H 3.403622 2.151567 3.310641 3.852184 4.303140 9 H 2.991528 2.142662 3.283530 3.483062 3.832627 10 C 2.922561 2.552909 1.518232 2.525114 4.007908 11 H 3.852390 3.311071 2.151603 3.403708 4.934721 12 H 3.482300 3.283056 2.142631 2.990975 4.514871 13 H 3.373660 3.790753 1.089523 2.145944 4.269673 14 H 2.145941 1.089522 3.790743 3.373669 2.467163 15 C 3.114674 2.934656 2.185215 2.780061 3.888233 16 H 3.992202 3.663612 2.506431 3.502496 4.866268 17 C 2.780197 2.185656 2.934456 3.114530 3.403634 18 H 3.502432 2.506612 3.663578 3.992078 4.135515 19 O 3.550220 3.806728 2.880961 3.069419 4.040222 20 O 3.069478 2.881480 3.806205 3.549728 3.258992 21 C 3.690155 3.885765 3.885167 3.689804 3.865791 22 H 4.753435 4.795853 4.795320 4.753132 4.923495 23 H 3.734465 4.259754 4.259082 3.734037 3.641887 6 7 8 9 10 6 H 0.000000 7 C 4.008059 0.000000 8 H 4.934480 1.098212 0.000000 9 H 4.515736 1.098406 1.749348 0.000000 10 C 3.490490 1.556885 2.202265 2.183542 0.000000 11 H 4.303194 2.202248 2.340486 2.900489 1.098208 12 H 3.832096 2.183545 2.900928 2.287497 1.098404 13 H 2.467200 3.534720 4.205365 4.217809 2.215545 14 H 4.269656 2.215539 2.506748 2.577217 3.534743 15 C 3.403478 3.169230 3.331454 4.241572 2.799650 16 H 4.135651 3.465826 3.445922 4.520874 2.811739 17 C 3.887935 2.799708 2.789779 3.840510 3.169618 18 H 4.866003 2.811771 2.387987 3.795297 3.466448 19 O 3.258824 4.372426 4.654701 5.395286 3.944319 20 O 4.039440 3.944441 4.039345 4.886532 4.372571 21 C 3.865152 4.818192 5.016581 5.811940 4.818172 22 H 4.922932 5.636687 5.667963 6.670896 5.636739 23 H 3.641063 5.371433 5.731293 6.273164 5.371307 11 12 13 14 15 11 H 0.000000 12 H 1.749369 0.000000 13 H 2.506622 2.577380 0.000000 14 H 4.205855 4.217349 4.872359 0.000000 15 C 2.790293 3.840425 2.626038 3.715567 0.000000 16 H 2.388433 3.795486 2.660904 4.465148 1.086054 17 C 3.332535 4.241814 3.715302 2.626531 1.417606 18 H 3.447369 4.521468 4.465120 2.661040 2.218168 19 O 4.039645 4.886258 3.046579 4.519997 1.396596 20 O 4.655558 5.395150 4.519315 3.047408 2.278698 21 C 5.017153 5.811660 4.288872 4.289754 2.263647 22 H 5.668659 6.670772 5.104386 5.105184 2.901565 23 H 5.731692 6.272648 4.630557 4.631588 3.093594 16 17 18 19 20 16 H 0.000000 17 C 2.218105 0.000000 18 H 2.638691 1.086048 0.000000 19 O 2.104228 2.278715 3.234595 0.000000 20 O 3.234559 1.396558 2.104233 2.287007 0.000000 21 C 3.140604 2.263625 3.140610 1.419123 1.419138 22 H 3.533579 2.901488 3.533530 2.074090 2.074093 23 H 4.034282 3.093600 4.034296 2.061817 2.061811 21 22 23 21 C 0.000000 22 H 1.103854 0.000000 23 H 1.094360 1.804996 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9692831 1.0102669 0.9367071 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 650.9200125540 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= 1.12D-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= 0.000004 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000028 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.494344128 A.U. after 13 cycles NFock= 13 Conv=0.29D-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= 1.24D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.31D-02 3.85D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.17D-07 9.10D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-10 2.46D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.49D-13 5.17D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 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 0.000832329 0.002804236 0.001501784 2 6 0.012596083 0.003672798 -0.009581890 3 6 0.012593199 -0.003673073 -0.009586375 4 6 0.000830435 -0.002803916 0.001500367 5 1 -0.000891002 -0.000009450 0.000346581 6 1 -0.000891536 0.000009959 0.000346712 7 6 -0.000023244 0.000098771 -0.000249207 8 1 -0.000389310 0.000045771 -0.000087013 9 1 0.000225492 -0.000099443 0.000510324 10 6 -0.000019907 -0.000099053 -0.000250831 11 1 -0.000388427 -0.000045858 -0.000086926 12 1 0.000226117 0.000099407 0.000509603 13 1 0.000342620 -0.000237773 -0.000302329 14 1 0.000343715 0.000237859 -0.000302597 15 6 -0.012108943 0.005627532 0.009656103 16 1 0.000798823 -0.000875206 -0.000277048 17 6 -0.012107679 -0.005627198 0.009649812 18 1 0.000799682 0.000876025 -0.000277822 19 8 -0.000733814 -0.000162361 -0.001111261 20 8 -0.000736265 0.000161432 -0.001112120 21 6 -0.001145571 -0.000000270 -0.000773054 22 1 -0.000063263 -0.000000073 0.000015358 23 1 -0.000089533 -0.000000114 -0.000038173 ------------------------------------------------------------------- Cartesian Forces: Max 0.012596083 RMS 0.004000790 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 = 0.000001074 at pt 47 Maximum DWI gradient std dev = 0.012966552 at pt 15 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 0.79674 # 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 -0.845325 -0.692379 1.461462 2 6 0 -1.078353 -1.348482 0.230208 3 6 0 -1.077728 1.348377 0.230689 4 6 0 -0.844968 0.691720 1.461729 5 1 0 -0.452209 -1.247285 2.309716 6 1 0 -0.451537 1.246104 2.310177 7 6 0 -2.117387 -0.777955 -0.720958 8 1 0 -1.939791 -1.168849 -1.731701 9 1 0 -3.111262 -1.145012 -0.431753 10 6 0 -2.117356 0.778669 -0.720338 11 1 0 -1.940367 1.170343 -1.730881 12 1 0 -3.111022 1.145538 -0.430187 13 1 0 -0.976028 2.433191 0.208469 14 1 0 -0.977039 -2.433321 0.207540 15 6 0 0.663366 0.715228 -0.853608 16 1 0 0.459107 1.309757 -1.741019 17 6 0 0.663440 -0.715181 -0.853767 18 1 0 0.459172 -1.309643 -1.741213 19 8 0 1.759783 1.143378 -0.098796 20 8 0 1.759720 -1.143397 -0.098867 21 6 0 2.547582 -0.000030 0.191902 22 1 0 3.456997 -0.000042 -0.433343 23 1 0 2.815708 -0.000085 1.253222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414483 0.000000 3 C 2.394472 2.696859 0.000000 4 C 1.384099 2.394481 1.414508 0.000000 5 H 1.087197 2.174087 3.383946 2.152460 0.000000 6 H 2.152464 3.383940 2.174130 1.087195 2.493390 7 C 2.527533 1.519805 2.551041 2.922861 3.489710 8 H 3.408985 2.150216 3.306139 3.854654 4.307216 9 H 2.987241 2.147629 3.284977 3.477779 3.820560 10 C 2.922720 2.551046 1.519818 2.527439 4.007297 11 H 3.854854 3.306571 2.150255 3.409067 4.938215 12 H 3.477019 3.284509 2.147600 2.986687 4.505770 13 H 3.369905 3.783120 1.089797 2.149548 4.270309 14 H 2.149547 1.089795 3.783109 3.369914 2.470076 15 C 3.101138 2.909836 2.146623 2.763406 3.886205 16 H 3.995745 3.649076 2.500198 3.512859 4.876209 17 C 2.763544 2.147071 2.909637 3.100998 3.396385 18 H 3.512814 2.500399 3.649045 3.995632 4.152654 19 O 3.548379 3.791125 2.863923 3.069847 4.050816 20 O 3.069903 2.864439 3.790601 3.547889 3.271803 21 C 3.688217 3.868746 3.868149 3.687869 3.878083 22 H 4.751798 4.777865 4.777332 4.751498 4.935775 23 H 3.731728 4.245992 4.245323 3.731303 3.653898 6 7 8 9 10 6 H 0.000000 7 C 4.007449 0.000000 8 H 4.937983 1.098153 0.000000 9 H 4.506634 1.098252 1.750080 0.000000 10 C 3.489623 1.556624 2.201639 2.184417 0.000000 11 H 4.307261 2.201623 2.339192 2.901654 1.098149 12 H 3.820022 2.184419 2.902088 2.290550 1.098250 13 H 2.470110 3.532421 4.203308 4.215761 2.214217 14 H 4.270294 2.214213 2.507277 2.573586 3.532444 15 C 3.396229 3.159079 3.331250 4.229216 2.784637 16 H 4.152771 3.469494 3.449390 4.526323 2.821703 17 C 3.885917 2.784704 2.784492 3.822463 3.159465 18 H 4.875961 2.821749 2.403110 3.806546 3.470119 19 O 3.271642 4.371619 4.658285 5.392093 3.943543 20 O 4.050045 3.943666 4.043906 4.882344 4.371759 21 C 3.877454 4.816681 5.020249 5.807102 4.816658 22 H 4.935222 5.635745 5.672492 6.667307 5.635793 23 H 3.653085 5.370092 5.735028 6.267293 5.369964 11 12 13 14 15 11 H 0.000000 12 H 1.750101 0.000000 13 H 2.507152 2.573739 0.000000 14 H 4.203792 4.215307 4.866513 0.000000 15 C 2.784989 3.822363 2.601349 3.705446 0.000000 16 H 2.403542 3.806714 2.668749 4.457581 1.087513 17 C 3.332317 4.229452 3.705192 2.601836 1.430409 18 H 3.450829 4.526918 4.457563 2.668894 2.220279 19 O 4.044198 4.882066 3.040180 4.514068 1.398278 20 O 4.659131 5.391950 4.513397 3.040994 2.286069 21 C 5.020811 5.806816 4.282133 4.283002 2.270452 22 H 5.673177 6.667176 5.097475 5.098260 2.914208 23 H 5.735418 6.266773 4.624889 4.625907 3.095639 16 17 18 19 20 16 H 0.000000 17 C 2.220212 0.000000 18 H 2.619399 1.087507 0.000000 19 O 2.101507 2.286086 3.225900 0.000000 20 O 3.225867 1.398239 2.101515 2.286774 0.000000 21 C 3.132642 2.270430 3.132647 1.418631 1.418647 22 H 3.523199 2.914128 3.523142 2.073612 2.073615 23 H 4.029234 3.095646 4.029249 2.061659 2.061654 21 22 23 21 C 0.000000 22 H 1.103615 0.000000 23 H 1.094666 1.804370 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9740988 1.0139498 0.9396976 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 651.4813241284 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000029 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000028 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.497437273 A.U. after 13 cycles NFock= 13 Conv=0.26D-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= 1.21D-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= 2.35D-02 4.09D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.24D-07 9.68D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.37D-10 2.52D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.52D-13 5.34D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.95D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.001193288 0.003639803 0.001967031 2 6 0.017257155 0.004963728 -0.013057414 3 6 0.017254190 -0.004964407 -0.013064112 4 6 0.001190936 -0.003639642 0.001964761 5 1 -0.001254495 -0.000037772 0.000485071 6 1 -0.001255154 0.000038481 0.000485215 7 6 0.000023179 0.000144743 -0.000297041 8 1 -0.000530323 0.000067300 -0.000121159 9 1 0.000316737 -0.000151235 0.000701236 10 6 0.000027255 -0.000144867 -0.000298690 11 1 -0.000529441 -0.000067300 -0.000120986 12 1 0.000317627 0.000151116 0.000700594 13 1 0.000449621 -0.000314414 -0.000406609 14 1 0.000450931 0.000314513 -0.000406910 15 6 -0.016366685 0.007599218 0.013096559 16 1 0.000968062 -0.001097005 -0.000378590 17 6 -0.016364942 -0.007598821 0.013088337 18 1 0.000969179 0.001097985 -0.000379649 19 8 -0.001099793 -0.000138838 -0.001431314 20 8 -0.001102501 0.000138126 -0.001432489 21 6 -0.001693020 -0.000000470 -0.001046368 22 1 -0.000101377 -0.000000088 0.000008149 23 1 -0.000120430 -0.000000155 -0.000055620 ------------------------------------------------------------------- Cartesian Forces: Max 0.017257155 RMS 0.005435740 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 = 0.000001339 at pt 17 Maximum DWI gradient std dev = 0.008308698 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 1.06231 # 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 -0.844271 -0.689201 1.463118 2 6 0 -1.063209 -1.344139 0.218781 3 6 0 -1.062586 1.344032 0.219257 4 6 0 -0.843917 0.688543 1.463382 5 1 0 -0.465290 -1.248050 2.315201 6 1 0 -0.464624 1.246876 2.315663 7 6 0 -2.117316 -0.777818 -0.721198 8 1 0 -1.945303 -1.168153 -1.733057 9 1 0 -3.108063 -1.146695 -0.424350 10 6 0 -2.117282 0.778531 -0.720579 11 1 0 -1.945871 1.169647 -1.732235 12 1 0 -3.107814 1.147220 -0.422789 13 1 0 -0.971348 2.430218 0.204214 14 1 0 -0.972346 -2.430347 0.203282 15 6 0 0.649123 0.721708 -0.842008 16 1 0 0.468251 1.300052 -1.746810 17 6 0 0.649199 -0.721661 -0.842174 18 1 0 0.468327 -1.299929 -1.747017 19 8 0 1.759018 1.143314 -0.099711 20 8 0 1.758953 -1.143333 -0.099783 21 6 0 2.546038 -0.000030 0.190987 22 1 0 3.455831 -0.000043 -0.433309 23 1 0 2.814437 -0.000087 1.252573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423113 0.000000 3 C 2.393510 2.688171 0.000000 4 C 1.377744 2.393515 1.423141 0.000000 5 H 1.087192 2.182136 3.386538 2.149266 0.000000 6 H 2.149270 3.386529 2.182182 1.087190 2.494927 7 C 2.529769 1.521651 2.549345 2.923038 3.488557 8 H 3.414264 2.149124 3.301787 3.857149 4.311058 9 H 2.982714 2.152679 3.286629 3.472461 3.807842 10 C 2.922896 2.549352 1.521665 2.529672 4.006504 11 H 3.857345 3.302222 2.149167 3.414342 4.941570 12 H 3.471701 3.286166 2.152653 2.982156 4.496314 13 H 3.366269 3.775503 1.090115 2.152946 4.271068 14 H 2.152946 1.090112 3.775492 3.366277 2.472880 15 C 3.087798 2.885321 2.107966 2.746834 3.884564 16 H 3.997934 3.633271 2.492150 3.521514 4.885106 17 C 2.746976 2.108422 2.885123 3.087663 3.389424 18 H 3.521487 2.492372 3.633243 3.997833 4.168447 19 O 3.546500 3.775423 2.846661 3.070073 4.061770 20 O 3.070126 2.847174 3.774899 3.546010 3.284870 21 C 3.686119 3.851501 3.850905 3.685772 3.890750 22 H 4.749974 4.759573 4.759042 4.749676 4.948437 23 H 3.728988 4.232179 4.231514 3.728566 3.666497 6 7 8 9 10 6 H 0.000000 7 C 4.006658 0.000000 8 H 4.941348 1.098094 0.000000 9 H 4.497179 1.098075 1.750768 0.000000 10 C 3.488465 1.556350 2.200970 2.185382 0.000000 11 H 4.311094 2.200956 2.337800 2.902877 1.098089 12 H 3.807296 2.185384 2.903306 2.293916 1.098073 13 H 2.472910 3.530032 4.201177 4.213663 2.212798 14 H 4.271055 2.212797 2.507826 2.569624 3.530056 15 C 3.389266 3.149025 3.331155 4.216849 2.769652 16 H 4.168546 3.471970 3.452169 4.530507 2.830214 17 C 3.884286 2.769728 2.779292 3.804240 3.149409 18 H 4.884873 2.830274 2.417265 3.816215 3.472599 19 O 3.284714 4.370693 4.661834 5.388692 3.942618 20 O 4.061007 3.942743 4.048421 4.877827 4.370829 21 C 3.890130 4.814967 5.023804 5.801925 4.814941 22 H 4.947891 5.634517 5.676802 6.663302 5.634562 23 H 3.665695 5.368689 5.738771 6.261213 5.368559 11 12 13 14 15 11 H 0.000000 12 H 1.750789 0.000000 13 H 2.507702 2.569767 0.000000 14 H 4.201658 4.213214 4.860566 0.000000 15 C 2.779774 3.804127 2.576726 3.695572 0.000000 16 H 2.417685 3.816363 2.675110 4.449051 1.088973 17 C 3.332212 4.217077 3.695327 2.577207 1.443370 18 H 3.453603 4.531103 4.449041 2.675267 2.222329 19 O 4.048706 4.877545 3.033709 4.508127 1.400222 20 O 4.662670 5.388542 4.507464 3.034510 2.293687 21 C 5.024358 5.801633 4.275311 4.276169 2.277338 22 H 5.677479 6.663164 5.090434 5.091206 2.926699 23 H 5.739153 6.260687 4.619265 4.620271 3.097877 16 17 18 19 20 16 H 0.000000 17 C 2.222258 0.000000 18 H 2.599980 1.088967 0.000000 19 O 2.098471 2.293705 3.216976 0.000000 20 O 3.216946 1.400181 2.098480 2.286648 0.000000 21 C 3.124495 2.277317 3.124497 1.418148 1.418165 22 H 3.513000 2.926617 3.512935 2.073097 2.073101 23 H 4.023835 3.097885 4.023849 2.061540 2.061535 21 22 23 21 C 0.000000 22 H 1.103390 0.000000 23 H 1.094990 1.803769 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9788048 1.0176917 0.9426988 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 652.0516935133 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= -0.000065 0.000000 0.000030 Rot= 1.000000 0.000000 0.000027 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.501441720 A.U. after 12 cycles NFock= 12 Conv=0.55D-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= 1.17D-01 1.14D-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 4.24D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.26D-07 9.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.39D-10 2.49D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.54D-13 5.70D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.87D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.001565290 0.004251171 0.002305798 2 6 0.021756811 0.006164911 -0.016296492 3 6 0.021753194 -0.006165785 -0.016304836 4 6 0.001562798 -0.004251116 0.002302702 5 1 -0.001625614 -0.000076742 0.000606493 6 1 -0.001626347 0.000077655 0.000606608 7 6 0.000166880 0.000194034 -0.000331427 8 1 -0.000668167 0.000088720 -0.000153167 9 1 0.000424639 -0.000209385 0.000895246 10 6 0.000171771 -0.000194121 -0.000333161 11 1 -0.000667267 -0.000088637 -0.000152917 12 1 0.000425782 0.000209171 0.000894654 13 1 0.000565914 -0.000391936 -0.000512743 14 1 0.000567407 0.000392042 -0.000513057 15 6 -0.020342373 0.009383478 0.016262537 16 1 0.001043414 -0.001296634 -0.000394647 17 6 -0.020340687 -0.009383133 0.016252747 18 1 0.001044808 0.001297844 -0.000395959 19 8 -0.001577833 -0.000057610 -0.001671416 20 8 -0.001580713 0.000056953 -0.001672824 21 6 -0.002319081 -0.000000610 -0.001312178 22 1 -0.000150816 -0.000000085 -0.000007352 23 1 -0.000149811 -0.000000184 -0.000074609 ------------------------------------------------------------------- Cartesian Forces: Max 0.021756811 RMS 0.006780619 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 = 0.000002397 at pt 27 Maximum DWI gradient std dev = 0.005975608 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 1.32789 # 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 -0.843161 -0.686257 1.464654 2 6 0 -1.047873 -1.339810 0.207353 3 6 0 -1.047253 1.339704 0.207823 4 6 0 -0.842808 0.685599 1.464916 5 1 0 -0.478949 -1.249023 2.320582 6 1 0 -0.478289 1.247857 2.321045 7 6 0 -2.117126 -0.777672 -0.721415 8 1 0 -1.950895 -1.167420 -1.734405 9 1 0 -3.104519 -1.148550 -0.416733 10 6 0 -2.117088 0.778386 -0.720797 11 1 0 -1.951455 1.168915 -1.733579 12 1 0 -3.104260 1.149073 -0.415177 13 1 0 -0.966526 2.427154 0.199874 14 1 0 -0.967512 -2.427281 0.198940 15 6 0 0.634899 0.728151 -0.830509 16 1 0 0.476075 1.290405 -1.751166 17 6 0 0.634975 -0.728104 -0.830681 18 1 0 0.476163 -1.290273 -1.751386 19 8 0 1.758123 1.143314 -0.100562 20 8 0 1.758057 -1.143334 -0.100634 21 6 0 2.544336 -0.000031 0.190062 22 1 0 3.454435 -0.000044 -0.433426 23 1 0 2.813168 -0.000088 1.251889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431728 0.000000 3 C 2.392863 2.679514 0.000000 4 C 1.371856 2.392865 1.431759 0.000000 5 H 1.087184 2.190354 3.389428 2.146467 0.000000 6 H 2.146470 3.389416 2.190402 1.087182 2.496881 7 C 2.531846 1.523782 2.547821 2.923199 3.487053 8 H 3.419440 2.148393 3.297649 3.859688 4.314649 9 H 2.977763 2.157744 3.288437 3.466993 3.794285 10 C 2.923058 2.547830 1.523798 2.531747 4.005480 11 H 3.859881 3.298088 2.148440 3.419513 4.944787 12 H 3.466233 3.287980 2.157718 2.977201 4.486368 13 H 3.362769 3.767850 1.090472 2.156073 4.271933 14 H 2.156075 1.090468 3.767839 3.362777 2.475550 15 C 3.074571 2.861004 2.069243 2.730276 3.883201 16 H 3.998635 3.616110 2.482055 3.528233 4.892841 17 C 2.730422 2.069705 2.860806 3.074438 3.382698 18 H 3.528223 2.482296 3.616085 3.998544 4.182685 19 O 3.544561 3.759565 2.829099 3.070027 4.073046 20 O 3.070078 2.829611 3.759040 3.544071 3.298129 21 C 3.683833 3.833963 3.833368 3.683488 3.903761 22 H 4.747940 4.740923 4.740392 4.747643 4.961453 23 H 3.726237 4.218240 4.217578 3.725817 3.679671 6 7 8 9 10 6 H 0.000000 7 C 4.005636 0.000000 8 H 4.944573 1.098036 0.000000 9 H 4.487235 1.097874 1.751418 0.000000 10 C 3.486957 1.556058 2.200268 2.186448 0.000000 11 H 4.314676 2.200256 2.336336 2.904184 1.098032 12 H 3.793731 2.186450 2.904609 2.297623 1.097871 13 H 2.475577 3.527544 4.198974 4.211517 2.211304 14 H 4.271921 2.211306 2.508408 2.565347 3.527569 15 C 3.382539 3.138956 3.331148 4.204339 2.754631 16 H 4.182765 3.473042 3.454182 4.533196 2.836956 17 C 3.882931 2.754715 2.774246 3.785755 3.139337 18 H 4.892624 2.837031 2.430224 3.823959 3.473674 19 O 3.297976 4.369576 4.665377 5.384968 3.941462 20 O 4.072292 3.941588 4.052913 4.872841 4.369709 21 C 3.903149 4.812976 5.027272 5.796279 4.812948 22 H 4.960916 5.632933 5.680924 6.658770 5.632975 23 H 3.678879 5.367156 5.742553 6.254781 5.367024 11 12 13 14 15 11 H 0.000000 12 H 1.751438 0.000000 13 H 2.508285 2.565480 0.000000 14 H 4.199453 4.211073 4.854436 0.000000 15 C 2.774714 3.785629 2.552031 3.685680 0.000000 16 H 2.430632 3.824087 2.679525 4.439375 1.090397 17 C 3.332196 4.204559 3.685445 2.552507 1.456254 18 H 3.455611 4.533793 4.439372 2.679693 2.224240 19 O 4.053192 4.872553 3.026915 4.501993 1.402431 20 O 4.666206 5.384811 4.501338 3.027704 2.301446 21 C 5.027819 5.795980 4.268193 4.269040 2.284242 22 H 5.681594 6.658624 5.083036 5.083796 2.939000 23 H 5.742929 6.254249 4.613494 4.614490 3.100253 16 17 18 19 20 16 H 0.000000 17 C 2.224167 0.000000 18 H 2.580678 1.090391 0.000000 19 O 2.095179 2.301464 3.207956 0.000000 20 O 3.207930 1.402389 2.095190 2.286648 0.000000 21 C 3.116295 2.284221 3.116293 1.417685 1.417703 22 H 3.503188 2.938917 3.503115 2.072569 2.072574 23 H 4.018173 3.100263 4.018188 2.061460 2.061454 21 22 23 21 C 0.000000 22 H 1.103186 0.000000 23 H 1.095330 1.803195 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9834580 1.0215368 0.9457421 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 652.6429767517 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= 1.15D-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 0.000061 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.506274715 A.U. after 12 cycles NFock= 12 Conv=0.82D-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= 1.13D-01 1.06D-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 4.39D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.75D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.25D-07 9.77D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.37D-10 2.39D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.51D-13 7.12D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.74D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.001927042 0.004583615 0.002459371 2 6 0.025896136 0.007230442 -0.019098851 3 6 0.025891209 -0.007231275 -0.019108128 4 6 0.001924650 -0.004583594 0.002455514 5 1 -0.001986321 -0.000124560 0.000700388 6 1 -0.001987070 0.000125683 0.000700470 7 6 0.000438621 0.000244877 -0.000358823 8 1 -0.000798842 0.000108011 -0.000182514 9 1 0.000549644 -0.000271222 0.001088966 10 6 0.000444324 -0.000245031 -0.000360726 11 1 -0.000797905 -0.000107853 -0.000182190 12 1 0.000551020 0.000270898 0.001088387 13 1 0.000698507 -0.000468653 -0.000621428 14 1 0.000700157 0.000468766 -0.000621743 15 6 -0.023851658 0.010796635 0.019012737 16 1 0.001009946 -0.001456962 -0.000325334 17 6 -0.023850619 -0.010796455 0.019001894 18 1 0.001011579 0.001458412 -0.000326833 19 8 -0.002184049 0.000085391 -0.001814138 20 8 -0.002186997 -0.000086090 -0.001815696 21 6 -0.003011095 -0.000000751 -0.001565347 22 1 -0.000210177 -0.000000077 -0.000030908 23 1 -0.000178101 -0.000000207 -0.000095066 ------------------------------------------------------------------- Cartesian Forces: Max 0.025896136 RMS 0.007968229 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 = 0.000003130 at pt 28 Maximum DWI gradient std dev = 0.004589821 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 1.59347 # 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 -0.841996 -0.683584 1.466022 2 6 0 -1.032318 -1.335487 0.195971 3 6 0 -1.031702 1.335380 0.196435 4 6 0 -0.841645 0.682926 1.466282 5 1 0 -0.493193 -1.250217 2.325795 6 1 0 -0.492537 1.249060 2.326258 7 6 0 -2.116768 -0.777517 -0.721618 8 1 0 -1.956603 -1.166666 -1.735758 9 1 0 -3.100541 -1.150582 -0.408814 10 6 0 -2.116727 0.778231 -0.721001 11 1 0 -1.957157 1.168162 -1.734931 12 1 0 -3.100273 1.151102 -0.407262 13 1 0 -0.961377 2.423969 0.195365 14 1 0 -0.962352 -2.424095 0.194428 15 6 0 0.620687 0.734451 -0.819096 16 1 0 0.482367 1.280926 -1.754058 17 6 0 0.620763 -0.734404 -0.819275 18 1 0 0.482466 -1.280783 -1.754289 19 8 0 1.757060 1.143386 -0.101343 20 8 0 1.756993 -1.143406 -0.101415 21 6 0 2.542450 -0.000031 0.189118 22 1 0 3.452787 -0.000044 -0.433708 23 1 0 2.811879 -0.000090 1.251157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440219 0.000000 3 C 2.392499 2.670867 0.000000 4 C 1.366509 2.392496 1.440253 0.000000 5 H 1.087174 2.198653 3.392562 2.144113 0.000000 6 H 2.144117 3.392546 2.198703 1.087172 2.499277 7 C 2.533700 1.526215 2.546473 2.923310 3.485135 8 H 3.424488 2.148111 3.293789 3.862277 4.317958 9 H 2.972226 2.162753 3.290354 3.461264 3.779720 10 C 2.923168 2.546484 1.526233 2.533600 4.004177 11 H 3.862466 3.294232 2.148163 3.424556 4.947852 12 H 3.460503 3.289901 2.162728 2.971659 4.475802 13 H 3.359421 3.760126 1.090859 2.158889 4.272889 14 H 2.158893 1.090856 3.760115 3.359429 2.478068 15 C 3.061377 2.836799 2.030470 2.713673 3.882007 16 H 3.997768 3.597568 2.469776 3.532874 4.899347 17 C 2.713822 2.030936 2.836602 3.061247 3.376155 18 H 3.532881 2.470036 3.597546 3.997687 4.195226 19 O 3.542534 3.743506 2.811179 3.069648 4.084601 20 O 3.069697 2.811688 3.742981 3.542044 3.311509 21 C 3.681332 3.816079 3.815487 3.680989 3.917075 22 H 4.745669 4.721872 4.721343 4.745373 4.974791 23 H 3.723457 4.204112 4.203454 3.723040 3.693394 6 7 8 9 10 6 H 0.000000 7 C 4.004334 0.000000 8 H 4.947646 1.097985 0.000000 9 H 4.476672 1.097649 1.752037 0.000000 10 C 3.485034 1.555748 2.199544 2.187617 0.000000 11 H 4.317975 2.199533 2.334828 2.905595 1.097981 12 H 3.779155 2.187618 2.906016 2.301685 1.097646 13 H 2.478090 3.524954 4.196710 4.209332 2.209755 14 H 4.272879 2.209759 2.509040 2.560779 3.524980 15 C 3.375995 3.128772 3.331207 4.191565 2.739521 16 H 4.195287 3.472553 3.455375 4.534219 2.841690 17 C 3.881745 2.739612 2.769406 3.766934 3.129149 18 H 4.899143 2.841778 2.441808 3.829516 3.473187 19 O 3.311359 4.368198 4.668934 5.380810 3.939993 20 O 4.083855 3.940121 4.057390 4.867256 4.368327 21 C 3.916471 4.810639 5.030673 5.790047 4.810608 22 H 4.974260 5.630924 5.684879 6.653606 5.630963 23 H 3.692612 5.365426 5.746389 6.247868 5.365291 11 12 13 14 15 11 H 0.000000 12 H 1.752058 0.000000 13 H 2.508918 2.560903 0.000000 14 H 4.197186 4.208892 4.848065 0.000000 15 C 2.769862 3.766795 2.527158 3.675549 0.000000 16 H 2.442204 3.829624 2.681641 4.428430 1.091750 17 C 3.332244 4.191777 3.675321 2.527629 1.468855 18 H 3.456800 4.534817 4.428434 2.681820 2.225952 19 O 4.057663 4.866963 3.019575 4.495510 1.404899 20 O 4.669757 5.380644 4.494862 3.020352 2.309244 21 C 5.031213 5.789741 4.260590 4.261427 2.291100 22 H 5.685542 6.653453 5.075079 5.075829 2.951068 23 H 5.746759 6.247330 4.607410 4.608395 3.102712 16 17 18 19 20 16 H 0.000000 17 C 2.225876 0.000000 18 H 2.561709 1.091745 0.000000 19 O 2.091704 2.309262 3.198971 0.000000 20 O 3.198950 1.404857 2.091717 2.286792 0.000000 21 C 3.108171 2.291079 3.108165 1.417254 1.417272 22 H 3.493938 2.950984 3.493857 2.072050 2.072056 23 H 4.012349 3.102724 4.012362 2.061416 2.061410 21 22 23 21 C 0.000000 22 H 1.103008 0.000000 23 H 1.095682 1.802647 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9881101 1.0255252 0.9488572 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 653.2660807393 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000138 0.000000 0.000091 Rot= 1.000000 0.000000 0.000022 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.511818935 A.U. after 12 cycles NFock= 12 Conv=0.65D-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= 1.08D-01 1.02D-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= 2.34D-02 4.53D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.70D-04 1.71D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.22D-07 9.34D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-10 2.36D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.45D-13 7.17D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.63D-16 1.68D-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 0.002264365 0.004638595 0.002402984 2 6 0.029520262 0.008125276 -0.021330559 3 6 0.029513322 -0.008125800 -0.021339948 4 6 0.002262254 -0.004638503 0.002398529 5 1 -0.002321505 -0.000178200 0.000759988 6 1 -0.002322236 0.000179519 0.000760004 7 6 0.000853162 0.000293958 -0.000381981 8 1 -0.000918211 0.000123213 -0.000208159 9 1 0.000689758 -0.000332944 0.001277857 10 6 0.000859595 -0.000294254 -0.000384120 11 1 -0.000917218 -0.000122993 -0.000207761 12 1 0.000691335 0.000332493 0.001277243 13 1 0.000850108 -0.000541718 -0.000731645 14 1 0.000851891 0.000541839 -0.000731956 15 6 -0.026770233 0.011733567 0.021256352 16 1 0.000870573 -0.001567764 -0.000185341 17 6 -0.026770416 -0.011733688 0.021245104 18 1 0.000872361 0.001569432 -0.000186940 19 8 -0.002920736 0.000283964 -0.001854487 20 8 -0.002923697 -0.000284779 -0.001856116 21 6 -0.003751171 -0.000000926 -0.001800835 22 1 -0.000277637 -0.000000064 -0.000061494 23 1 -0.000205925 -0.000000223 -0.000116718 ------------------------------------------------------------------- Cartesian Forces: Max 0.029520262 RMS 0.008954743 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 = 0.000003549 at pt 28 Maximum DWI gradient std dev = 0.003670210 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 1.85904 # 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 -0.840778 -0.681198 1.467180 2 6 0 -1.016534 -1.331162 0.184681 3 6 0 -1.015922 1.331055 0.185141 4 6 0 -0.840427 0.680540 1.467437 5 1 0 -0.508026 -1.251638 2.330776 6 1 0 -0.507375 1.250488 2.331240 7 6 0 -2.116198 -0.777353 -0.721812 8 1 0 -1.962452 -1.165907 -1.737125 9 1 0 -3.096054 -1.152788 -0.400523 10 6 0 -2.116153 0.778066 -0.721197 11 1 0 -1.963000 1.167404 -1.736295 12 1 0 -3.095775 1.153305 -0.398975 13 1 0 -0.955743 2.420649 0.190617 14 1 0 -0.956707 -2.420774 0.189679 15 6 0 0.606485 0.740522 -0.807767 16 1 0 0.486979 1.271704 -1.755512 17 6 0 0.606561 -0.740474 -0.807951 18 1 0 0.487089 -1.271551 -1.755754 19 8 0 1.755793 1.143535 -0.102046 20 8 0 1.755724 -1.143555 -0.102119 21 6 0 2.540358 -0.000032 0.188149 22 1 0 3.450865 -0.000045 -0.434166 23 1 0 2.810544 -0.000091 1.250366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448498 0.000000 3 C 2.392376 2.662218 0.000000 4 C 1.361739 2.392368 1.448534 0.000000 5 H 1.087163 2.206950 3.395881 2.142232 0.000000 6 H 2.142235 3.395862 2.207001 1.087161 2.502126 7 C 2.535277 1.528952 2.545301 2.923330 3.482737 8 H 3.429383 2.148350 3.290265 3.864910 4.320940 9 H 2.965970 2.167644 3.292328 3.455173 3.763994 10 C 2.923188 2.545314 1.528972 2.535174 4.002538 11 H 3.865095 3.290711 2.148407 3.429447 4.950735 12 H 3.454410 3.291880 2.167620 2.965399 4.464497 13 H 3.356231 3.752309 1.091269 2.161376 4.273924 14 H 2.161382 1.091265 3.752299 3.356239 2.480422 15 C 3.048153 2.812653 1.991683 2.696981 3.880887 16 H 3.995311 3.577683 2.455274 3.535377 4.904594 17 C 2.697133 1.992152 2.812457 3.048024 3.369748 18 H 3.535399 2.455549 3.577663 3.995238 4.205993 19 O 3.540381 3.727216 2.792855 3.068876 4.096383 20 O 3.068924 2.793361 3.726692 3.539892 3.324940 21 C 3.678585 3.797815 3.797226 3.678242 3.930651 22 H 4.743130 4.702393 4.701867 4.742835 4.988408 23 H 3.720627 4.189745 4.189092 3.720211 3.707636 6 7 8 9 10 6 H 0.000000 7 C 4.002697 0.000000 8 H 4.950536 1.097940 0.000000 9 H 4.465369 1.097404 1.752635 0.000000 10 C 3.482631 1.555419 2.198810 2.188888 0.000000 11 H 4.320947 2.198801 2.333312 2.907127 1.097936 12 H 3.763420 2.188889 2.907543 2.306093 1.097401 13 H 2.480439 3.522272 4.194406 4.207116 2.208175 14 H 4.273915 2.208182 2.509738 2.555960 3.522299 15 C 3.369587 3.118387 3.331308 4.178428 2.724273 16 H 4.206036 3.470404 3.455720 4.533462 2.844255 17 C 3.880632 2.724371 2.764812 3.747713 3.118760 18 H 4.904402 2.844357 2.451889 3.832710 3.471039 19 O 3.324792 4.366490 4.672510 5.376114 3.938132 20 O 4.095644 3.938262 4.061844 4.860955 4.366614 21 C 3.930053 4.807886 5.034008 5.783123 4.807852 22 H 4.987882 5.628422 5.688668 6.647713 5.628458 23 H 3.706862 5.363432 5.750280 6.240356 5.363295 11 12 13 14 15 11 H 0.000000 12 H 1.752655 0.000000 13 H 2.509617 2.556075 0.000000 14 H 4.194881 4.206681 4.841424 0.000000 15 C 2.765257 3.747563 2.502030 3.665005 0.000000 16 H 2.452274 3.832798 2.681220 4.416151 1.093004 17 C 3.332336 4.178630 3.664783 2.502494 1.480996 18 H 3.457140 4.534059 4.416160 2.681411 2.227414 19 O 4.062113 4.860655 3.011494 4.488547 1.407612 20 O 4.673326 5.375940 4.487906 3.012261 2.316989 21 C 5.034543 5.782810 4.252343 4.253170 2.297853 22 H 5.689324 6.647552 5.066390 5.067130 2.962856 23 H 5.750644 6.239811 4.600866 4.601841 3.105204 16 17 18 19 20 16 H 0.000000 17 C 2.227338 0.000000 18 H 2.543256 1.092999 0.000000 19 O 2.088125 2.317009 3.190142 0.000000 20 O 3.190126 1.407569 2.088140 2.287091 0.000000 21 C 3.100241 2.297834 3.100231 1.416863 1.416881 22 H 3.485387 2.962772 3.485297 2.071557 2.071563 23 H 4.006460 3.105218 4.006471 2.061407 2.061400 21 22 23 21 C 0.000000 22 H 1.102860 0.000000 23 H 1.096041 1.802126 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9928049 1.0296930 0.9520716 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 653.9307333377 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000174 0.000000 0.000118 Rot= 1.000000 0.000000 0.000018 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517937431 A.U. after 12 cycles NFock= 12 Conv=0.50D-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= 1.04D-01 9.94D-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= 2.30D-02 4.65D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.65D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.18D-07 8.65D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.26D-10 2.48D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.37D-13 7.06D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-16 1.67D-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 0.002569776 0.004458603 0.002142947 2 6 0.032518959 0.008824219 -0.022921912 3 6 0.032509265 -0.008824135 -0.022930543 4 6 0.002568039 -0.004458343 0.002138069 5 1 -0.002619803 -0.000233838 0.000782383 6 1 -0.002620480 0.000235348 0.000782349 7 6 0.001409376 0.000337344 -0.000399969 8 1 -0.001022276 0.000132694 -0.000228586 9 1 0.000840908 -0.000390219 0.001456613 10 6 0.001416376 -0.000337841 -0.000402392 11 1 -0.001021208 -0.000132422 -0.000228113 12 1 0.000842638 0.000389625 0.001455913 13 1 0.001018950 -0.000607505 -0.000840539 14 1 0.001020857 0.000607650 -0.000840850 15 6 -0.029027620 0.012163945 0.022945797 16 1 0.000642588 -0.001626132 0.000001943 17 6 -0.029029631 -0.012164510 0.022934872 18 1 0.000644419 0.001627964 0.000000341 19 8 -0.003777128 0.000524222 -0.001797929 20 8 -0.003780085 -0.000525252 -0.001799546 21 6 -0.004519016 -0.000001127 -0.002014161 22 1 -0.000351102 -0.000000052 -0.000097620 23 1 -0.000233802 -0.000000235 -0.000139066 ------------------------------------------------------------------- Cartesian Forces: Max 0.032518959 RMS 0.009717458 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 = 0.000003737 at pt 28 Maximum DWI gradient std dev = 0.003015335 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.12462 # 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 -0.839502 -0.679103 1.468093 2 6 0 -1.000521 -1.326839 0.173531 3 6 0 -0.999914 1.326732 0.173987 4 6 0 -0.839152 0.678445 1.468348 5 1 0 -0.523455 -1.253282 2.335464 6 1 0 -0.522807 1.252142 2.335928 7 6 0 -2.115369 -0.777181 -0.722000 8 1 0 -1.968453 -1.165164 -1.738501 9 1 0 -3.090988 -1.155152 -0.391804 10 6 0 -2.115321 0.777894 -0.721386 11 1 0 -1.968995 1.166663 -1.737668 12 1 0 -3.090699 1.155665 -0.390261 13 1 0 -0.949488 2.417192 0.185581 14 1 0 -0.950441 -2.417316 0.184641 15 6 0 0.592302 0.746291 -0.796523 16 1 0 0.489830 1.262809 -1.755607 17 6 0 0.592376 -0.746244 -0.796712 18 1 0 0.489949 -1.262646 -1.755858 19 8 0 1.754285 1.143765 -0.102666 20 8 0 1.754216 -1.143786 -0.102740 21 6 0 2.538035 -0.000032 0.187147 22 1 0 3.448642 -0.000045 -0.434811 23 1 0 2.809140 -0.000092 1.249503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456496 0.000000 3 C 2.392450 2.653571 0.000000 4 C 1.357548 2.392437 1.456534 0.000000 5 H 1.087152 2.215165 3.399333 2.140823 0.000000 6 H 2.140827 3.399310 2.215216 1.087151 2.505424 7 C 2.536526 1.531988 2.544304 2.923218 3.479792 8 H 3.434098 2.149162 3.287130 3.867570 4.323537 9 H 2.958890 2.172357 3.294307 3.448624 3.746978 10 C 2.923076 2.544318 1.532008 2.536421 4.000505 11 H 3.867752 3.287579 2.149224 3.434158 4.953395 12 H 3.447860 3.293863 2.172331 2.958315 4.452341 13 H 3.353204 3.744398 1.091687 2.163540 4.275030 14 H 2.163548 1.091683 3.744390 3.353211 2.482606 15 C 3.034847 2.788540 1.952934 2.680169 3.879762 16 H 3.991289 3.556542 2.438597 3.535754 4.908597 17 C 2.680322 1.953403 2.788346 3.034718 3.363435 18 H 3.535792 2.438886 3.556525 3.991222 4.214972 19 O 3.538059 3.710677 2.774099 3.067658 4.108335 20 O 3.067706 2.774600 3.710157 3.537570 3.338355 21 C 3.675557 3.779151 3.778566 3.675215 3.944442 22 H 4.740289 4.682468 4.681946 4.739994 5.002257 23 H 3.717718 4.175103 4.174456 3.717303 3.722363 6 7 8 9 10 6 H 0.000000 7 C 4.000666 0.000000 8 H 4.953204 1.097902 0.000000 9 H 4.453217 1.097143 1.753219 0.000000 10 C 3.479681 1.555075 2.198083 2.190255 0.000000 11 H 4.323534 2.198076 2.331828 2.908787 1.097899 12 H 3.746396 2.190254 2.909199 2.310818 1.097140 13 H 2.482618 3.519517 4.192095 4.204883 2.206594 14 H 4.275023 2.206603 2.510519 2.550939 3.519545 15 C 3.363272 3.107733 3.331434 4.164842 2.708850 16 H 4.214997 3.466549 3.455214 4.530866 2.844568 17 C 3.879512 2.708953 2.760491 3.728046 3.108102 18 H 4.908416 2.844683 2.460396 3.833446 3.467185 19 O 3.338208 4.364382 4.676098 5.370781 3.935801 20 O 4.107603 3.935933 4.066256 4.853832 4.364503 21 C 3.943850 4.804652 5.037270 5.775412 4.804615 22 H 5.001737 5.625356 5.692278 6.641000 5.625389 23 H 3.721596 5.361108 5.754212 6.232139 5.360968 11 12 13 14 15 11 H 0.000000 12 H 1.753239 0.000000 13 H 2.510399 2.551045 0.000000 14 H 4.192568 4.204451 4.834508 0.000000 15 C 2.760925 3.727886 2.476601 3.653922 0.000000 16 H 2.460769 3.833515 2.678142 4.402528 1.094136 17 C 3.332452 4.165034 3.653707 2.477058 1.492535 18 H 3.456628 4.531460 4.402542 2.678343 2.228593 19 O 4.066518 4.853527 3.002514 4.481003 1.410542 20 O 4.676907 5.370600 4.480369 3.003270 2.324601 21 C 5.037798 5.775092 4.243323 4.244141 2.304449 22 H 5.692928 6.640830 5.056824 5.057553 2.974312 23 H 5.754570 6.231589 4.593743 4.594708 3.107681 16 17 18 19 20 16 H 0.000000 17 C 2.228517 0.000000 18 H 2.525455 1.094131 0.000000 19 O 2.084522 2.324622 3.181572 0.000000 20 O 3.181562 1.410499 2.084537 2.287551 0.000000 21 C 3.092605 2.304431 3.092591 1.416520 1.416538 22 H 3.477624 2.974229 3.477526 2.071102 2.071109 23 H 4.000601 3.107697 4.000610 2.061429 2.061422 21 22 23 21 C 0.000000 22 H 1.102740 0.000000 23 H 1.096402 1.801632 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9975769 1.0340721 0.9554106 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 654.6455239441 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000208 0.000000 0.000142 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.524485048 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= 1.01D-01 9.62D-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= 2.27D-02 4.75D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.13D-07 7.96D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.21D-10 2.54D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.30D-13 6.80D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.47D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.002840303 0.004106521 0.001707855 2 6 0.034816815 0.009309200 -0.023852331 3 6 0.034803557 -0.009308171 -0.023859324 4 6 0.002838943 -0.004105995 0.001702802 5 1 -0.002873402 -0.000287402 0.000768070 6 1 -0.002874008 0.000289081 0.000767989 7 6 0.002093244 0.000371429 -0.000408943 8 1 -0.001107312 0.000135284 -0.000242084 9 1 0.000997549 -0.000438730 0.001619519 10 6 0.002100591 -0.000372173 -0.000411670 11 1 -0.001106145 -0.000134973 -0.000241532 12 1 0.000999370 0.000437977 0.001618677 13 1 0.001199316 -0.000662126 -0.000943696 14 1 0.001201349 0.000662317 -0.000944024 15 6 -0.030590918 0.012112589 0.024062696 16 1 0.000352638 -0.001635476 0.000210214 17 6 -0.030595394 -0.012113750 0.024052875 18 1 0.000354383 0.001637399 0.000208707 19 8 -0.004731718 0.000787653 -0.001656760 20 8 -0.004734707 -0.000789011 -0.001658277 21 6 -0.005293880 -0.000001356 -0.002201586 22 1 -0.000428510 -0.000000046 -0.000137594 23 1 -0.000262066 -0.000000242 -0.000161583 ------------------------------------------------------------------- Cartesian Forces: Max 0.034816815 RMS 0.010248368 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 = 0.000003799 at pt 19 Maximum DWI gradient std dev = 0.002558596 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.39019 # 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 -0.838165 -0.677286 1.468736 2 6 0 -0.984290 -1.322524 0.162566 3 6 0 -0.983690 1.322417 0.163020 4 6 0 -0.837815 0.676628 1.468989 5 1 0 -0.539490 -1.255142 2.339800 6 1 0 -0.538845 1.254011 2.340264 7 6 0 -2.114239 -0.777003 -0.722181 8 1 0 -1.974607 -1.164460 -1.739876 9 1 0 -3.085285 -1.157652 -0.382617 10 6 0 -2.114187 0.777715 -0.721568 11 1 0 -1.975142 1.165960 -1.739039 12 1 0 -3.084986 1.158161 -0.381078 13 1 0 -0.942503 2.413608 0.180224 14 1 0 -0.943444 -2.413731 0.179281 15 6 0 0.578151 0.751705 -0.785375 16 1 0 0.490901 1.254280 -1.754457 17 6 0 0.578222 -0.751659 -0.785568 18 1 0 0.491029 -1.254107 -1.754716 19 8 0 1.752501 1.144077 -0.103200 20 8 0 1.752431 -1.144098 -0.103274 21 6 0 2.535458 -0.000033 0.186109 22 1 0 3.446086 -0.000045 -0.435653 23 1 0 2.807640 -0.000094 1.248559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464160 0.000000 3 C 2.392673 2.644941 0.000000 4 C 1.353914 2.392656 1.464198 0.000000 5 H 1.087142 2.223226 3.402866 2.139871 0.000000 6 H 2.139874 3.402840 2.223276 1.087140 2.509153 7 C 2.537405 1.535303 2.543479 2.922931 3.476231 8 H 3.438608 2.150581 3.284431 3.870234 4.325684 9 H 2.950899 2.176829 3.296235 3.441533 3.728556 10 C 2.922789 2.543495 1.535324 2.537298 3.998019 11 H 3.870413 3.284881 2.150647 3.438662 4.955781 12 H 3.440767 3.295795 2.176802 2.950321 4.439229 13 H 3.350340 3.736407 1.092104 2.165404 4.276204 14 H 2.165414 1.092099 3.736400 3.350346 2.484622 15 C 3.021420 2.764460 1.914291 2.663222 3.878566 16 H 3.985766 3.534272 2.419871 3.534087 4.911399 17 C 2.663376 1.914756 2.764269 3.021290 3.357187 18 H 3.534137 2.420170 3.534259 3.985704 4.222207 19 O 3.535519 3.693884 2.754890 3.065946 4.120403 20 O 3.065993 2.755385 3.693368 3.535029 3.351693 21 C 3.672211 3.760075 3.759496 3.671869 3.958407 22 H 4.737104 4.662086 4.661570 4.736809 5.016296 23 H 3.714695 4.160161 4.159521 3.714282 3.737544 6 7 8 9 10 6 H 0.000000 7 C 3.998181 0.000000 8 H 4.955598 1.097871 0.000000 9 H 4.440107 1.096872 1.753797 0.000000 10 C 3.476115 1.554719 2.197380 2.191704 0.000000 11 H 4.325669 2.197375 2.330420 2.910580 1.097868 12 H 3.727965 2.191703 2.910986 2.315813 1.096869 13 H 2.484628 3.516717 4.189820 4.202643 2.205044 14 H 4.276198 2.205056 2.511402 2.545770 3.516745 15 C 3.357023 3.096756 3.331566 4.150737 2.693219 16 H 4.222216 3.460990 3.453873 4.526418 2.842614 17 C 3.878321 2.693326 2.756455 3.707895 3.097120 18 H 4.911228 2.842741 2.467310 3.831708 3.461625 19 O 3.351547 4.361807 4.679678 5.364718 3.932922 20 O 4.119678 3.933057 4.070588 4.845793 4.361925 21 C 3.957821 4.800870 5.040435 5.766826 4.800830 22 H 5.015780 5.621652 5.695680 6.633376 5.621681 23 H 3.736785 5.358385 5.758157 6.223121 5.358243 11 12 13 14 15 11 H 0.000000 12 H 1.753816 0.000000 13 H 2.511282 2.545868 0.000000 14 H 4.190291 4.202215 4.827339 0.000000 15 C 2.756880 3.707726 2.450855 3.642224 0.000000 16 H 2.467672 3.831758 2.672391 4.387595 1.095132 17 C 3.332572 4.150917 3.642015 2.451303 1.503364 18 H 3.455282 4.527008 4.387612 2.672599 2.229460 19 O 4.070844 4.845482 2.992505 4.472796 1.413654 20 O 4.680480 5.364529 4.472171 2.993250 2.332008 21 C 5.040957 5.766498 4.233427 4.234234 2.310831 22 H 5.696323 6.633198 5.046260 5.046979 2.985379 23 H 5.758509 6.222564 4.585942 4.586897 3.110098 16 17 18 19 20 16 H 0.000000 17 C 2.229385 0.000000 18 H 2.508386 1.095128 0.000000 19 O 2.080968 2.332031 3.173342 0.000000 20 O 3.173338 1.413612 2.080984 2.288175 0.000000 21 C 3.085338 2.310815 3.085319 1.416230 1.416248 22 H 3.470691 2.985298 3.470585 2.070693 2.070701 23 H 3.994851 3.110117 3.994859 2.061479 2.061472 21 22 23 21 C 0.000000 22 H 1.102647 0.000000 23 H 1.096760 1.801162 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0024520 1.0386920 0.9588983 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 655.4181469809 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000239 0.000000 0.000162 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.531314969 A.U. after 11 cycles NFock= 11 Conv=0.92D-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= 9.73D-02 9.25D-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= 2.22D-02 4.85D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.54D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.08D-07 7.40D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.55D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.25D-13 6.47D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.44D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.003074919 0.003647338 0.001138976 2 6 0.036359755 0.009566043 -0.024131883 3 6 0.036342064 -0.009563693 -0.024136386 4 6 0.003073846 -0.003646458 0.001134022 5 1 -0.003077271 -0.000335002 0.000720017 6 1 -0.003077802 0.000336821 0.000719906 7 6 0.002881612 0.000393542 -0.000403287 8 1 -0.001169834 0.000130332 -0.000246976 9 1 0.001153310 -0.000474534 0.001760706 10 6 0.002889050 -0.000394575 -0.000406309 11 1 -0.001168542 -0.000129994 -0.000246345 12 1 0.001155144 0.000473608 0.001759661 13 1 0.001382489 -0.000701803 -0.001035622 14 1 0.001384669 0.000702069 -0.001035997 15 6 -0.031446272 0.011635760 0.024603418 16 1 0.000031504 -0.001603584 0.000414782 17 6 -0.031453873 -0.011637667 0.024595495 18 1 0.000033037 0.001605520 0.000413463 19 8 -0.005755284 0.001054214 -0.001446322 20 8 -0.005758384 -0.001056033 -0.001447648 21 6 -0.006055560 -0.000001613 -0.002360187 22 1 -0.000507818 -0.000000050 -0.000179805 23 1 -0.000290759 -0.000000244 -0.000183679 ------------------------------------------------------------------- Cartesian Forces: Max 0.036359755 RMS 0.010547031 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 = 0.000003824 at pt 19 Maximum DWI gradient std dev = 0.002246310 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.65576 # 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 -0.836757 -0.675726 1.469088 2 6 0 -0.967862 -1.318231 0.151832 3 6 0 -0.967271 1.318126 0.152284 4 6 0 -0.836408 0.675070 1.469338 5 1 0 -0.556156 -1.257204 2.343732 6 1 0 -0.555513 1.256083 2.344195 7 6 0 -2.112760 -0.776821 -0.722352 8 1 0 -1.980905 -1.163818 -1.741230 9 1 0 -3.078888 -1.160255 -0.372926 10 6 0 -2.112705 0.777533 -0.721740 11 1 0 -1.981432 1.165320 -1.740389 12 1 0 -3.078579 1.160759 -0.371394 13 1 0 -0.934697 2.409919 0.174527 14 1 0 -0.935626 -2.410039 0.173582 15 6 0 0.564051 0.756722 -0.774339 16 1 0 0.490232 1.246125 -1.752207 17 6 0 0.564118 -0.756677 -0.774535 18 1 0 0.490368 -1.245942 -1.752473 19 8 0 1.750402 1.144470 -0.103643 20 8 0 1.750331 -1.144492 -0.103718 21 6 0 2.532597 -0.000034 0.185026 22 1 0 3.443161 -0.000046 -0.436708 23 1 0 2.806018 -0.000095 1.247520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471449 0.000000 3 C 2.393001 2.636357 0.000000 4 C 1.350796 2.392979 1.471489 0.000000 5 H 1.087132 2.231065 3.406433 2.139343 0.000000 6 H 2.139346 3.406403 2.231113 1.087131 2.513288 7 C 2.537875 1.538867 2.542821 2.922425 3.471981 8 H 3.442883 2.152622 3.282208 3.872870 4.327302 9 H 2.941927 2.180999 3.298052 3.433813 3.708613 10 C 2.922282 2.542837 1.538889 2.537766 3.995012 11 H 3.873045 3.282659 2.152693 3.442932 4.957831 12 H 3.433048 3.297617 2.180969 2.941346 4.425050 13 H 3.347639 3.728366 1.092505 2.167003 4.277445 14 H 2.167014 1.092501 3.728360 3.347645 2.486479 15 C 3.007845 2.740434 1.875833 2.646137 3.877258 16 H 3.978838 3.511028 2.399288 3.530500 4.913074 17 C 2.646290 1.876290 2.740247 3.007713 3.350990 18 H 3.530561 2.399591 3.511019 3.978780 4.227793 19 O 3.532703 3.676836 2.735215 3.063690 4.132541 20 O 3.063736 2.735701 3.676327 3.532213 3.364906 21 C 3.668504 3.740583 3.740012 3.668163 3.972516 22 H 4.733529 4.641240 4.640732 4.733234 5.030489 23 H 3.711519 4.144898 4.144268 3.711107 3.753160 6 7 8 9 10 6 H 0.000000 7 C 3.995175 0.000000 8 H 4.957656 1.097845 0.000000 9 H 4.425930 1.096596 1.754376 0.000000 10 C 3.471860 1.554355 2.196719 2.193218 0.000000 11 H 4.327276 2.196716 2.329138 2.912501 1.097842 12 H 3.708014 2.193216 2.912901 2.321014 1.096593 13 H 2.486479 3.513906 4.187633 4.200405 2.203561 14 H 4.277441 2.203575 2.512405 2.540512 3.513935 15 C 3.350827 3.085413 3.331688 4.136053 2.677353 16 H 4.227788 3.453763 3.451733 4.520143 2.838436 17 C 3.877016 2.677462 2.752708 3.687229 3.085769 18 H 4.912910 2.838573 2.472662 3.827542 3.454396 19 O 3.364761 4.358690 4.683218 5.357827 3.929413 20 O 4.131822 3.929549 4.074793 4.836742 4.358804 21 C 3.971935 4.796465 5.043466 5.757273 4.796423 22 H 5.029977 5.617226 5.698827 6.624747 5.617252 23 H 3.752408 5.355191 5.762074 6.213206 5.355047 11 12 13 14 15 11 H 0.000000 12 H 1.754395 0.000000 13 H 2.512287 2.540603 0.000000 14 H 4.188101 4.199981 4.819959 0.000000 15 C 2.753124 3.687053 2.424799 3.629871 0.000000 16 H 2.473013 3.827577 2.664046 4.371415 1.095988 17 C 3.332683 4.136221 3.629668 2.425236 1.513398 18 H 3.453133 4.520726 4.371436 2.664258 2.229986 19 O 4.075042 4.836426 2.981358 4.463870 1.416902 20 O 4.684013 5.357630 4.463253 2.982091 2.339146 21 C 5.043980 5.756938 4.222571 4.223367 2.316945 22 H 5.699462 6.624562 5.034597 5.035305 2.995992 23 H 5.762419 6.212644 4.577382 4.578326 3.112411 16 17 18 19 20 16 H 0.000000 17 C 2.229913 0.000000 18 H 2.492066 1.095984 0.000000 19 O 2.077528 2.339172 3.165500 0.000000 20 O 3.165503 1.416861 2.077545 2.288962 0.000000 21 C 3.078479 2.316932 3.078456 1.415997 1.416015 22 H 3.464573 2.995914 3.464459 2.070333 2.070341 23 H 3.989272 3.112433 3.989276 2.061552 2.061544 21 22 23 21 C 0.000000 22 H 1.102578 0.000000 23 H 1.097111 1.800715 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0074486 1.0435821 0.9625592 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 656.2558056310 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= 1.15D-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= -0.000268 0.000000 0.000178 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.538280912 A.U. after 11 cycles NFock= 11 Conv=0.56D-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= 9.44D-02 8.84D-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= 2.18D-02 4.93D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.04D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.21D-10 2.48D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-13 6.11D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.41D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.003272337 0.003136695 0.000482616 2 6 0.037103474 0.009581794 -0.023785749 3 6 0.037080518 -0.009577732 -0.023786991 4 6 0.003271373 -0.003135385 0.000478065 5 1 -0.003228099 -0.000373231 0.000642837 6 1 -0.003228562 0.000375156 0.000642726 7 6 0.003745069 0.000401904 -0.000376378 8 1 -0.001206503 0.000117651 -0.000241900 9 1 0.001301308 -0.000494270 0.001874238 10 6 0.003752297 -0.000403261 -0.000379659 11 1 -0.001205049 -0.000117301 -0.000241191 12 1 0.001303065 0.000493163 0.001872924 13 1 0.001557796 -0.000723042 -0.001110262 14 1 0.001560163 0.000723421 -0.001110722 15 6 -0.031583757 0.010800901 0.024567737 16 1 -0.000290391 -0.001540137 0.000595266 17 6 -0.031595102 -0.010803690 0.024562465 18 1 -0.000289185 0.001542006 0.000594218 19 8 -0.006813153 0.001304130 -0.001181910 20 8 -0.006816487 -0.001306557 -0.001182943 21 6 -0.006784443 -0.000001907 -0.002487843 22 1 -0.000587057 -0.000000067 -0.000222746 23 1 -0.000319611 -0.000000242 -0.000204799 ------------------------------------------------------------------- Cartesian Forces: Max 0.037103474 RMS 0.010615010 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 = 0.000003873 at pt 19 Maximum DWI gradient std dev = 0.002028348 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.92132 # 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 -0.835268 -0.674400 1.469133 2 6 0 -0.951261 -1.313980 0.141371 3 6 0 -0.950681 1.313878 0.141824 4 6 0 -0.834920 0.673744 1.469382 5 1 0 -0.573500 -1.259454 2.347213 6 1 0 -0.572860 1.258343 2.347676 7 6 0 -2.110882 -0.776639 -0.722504 8 1 0 -1.987330 -1.163264 -1.742537 9 1 0 -3.071738 -1.162922 -0.362701 10 6 0 -2.110824 0.777350 -0.721894 11 1 0 -1.987849 1.164768 -1.741693 12 1 0 -3.071420 1.163419 -0.361176 13 1 0 -0.925994 2.406155 0.168486 14 1 0 -0.926911 -2.406273 0.167538 15 6 0 0.550029 0.761308 -0.763438 16 1 0 0.487908 1.238320 -1.749016 17 6 0 0.550091 -0.761264 -0.763636 18 1 0 0.488049 -1.238128 -1.749288 19 8 0 1.747945 1.144942 -0.103990 20 8 0 1.747873 -1.144965 -0.104065 21 6 0 2.529418 -0.000035 0.183892 22 1 0 3.439817 -0.000046 -0.437993 23 1 0 2.804241 -0.000096 1.246374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478333 0.000000 3 C 2.393391 2.627858 0.000000 4 C 1.348144 2.393365 1.478372 0.000000 5 H 1.087122 2.238619 3.409991 2.139201 0.000000 6 H 2.139203 3.409958 2.238664 1.087120 2.517797 7 C 2.537896 1.542640 2.542319 2.921653 3.466960 8 H 3.446891 2.155287 3.280501 3.875445 4.328304 9 H 2.931905 2.184795 3.299691 3.425379 3.687023 10 C 2.921510 2.542337 1.542660 2.537786 3.991409 11 H 3.875615 3.280951 2.155362 3.446934 4.959474 12 H 3.424615 3.299263 2.184761 2.931324 4.409681 13 H 3.345106 3.720320 1.092882 2.168380 4.278760 14 H 2.168394 1.092878 3.720316 3.345110 2.488187 15 C 2.994108 2.716500 1.837651 2.628923 3.875815 16 H 3.970615 3.486977 2.377083 3.525153 4.913711 17 C 2.629072 1.838094 2.716319 2.993972 3.344851 18 H 3.525222 2.377385 3.486973 3.970559 4.231863 19 O 3.529549 3.659538 2.715060 3.060836 4.144711 20 O 3.060882 2.715534 3.659038 3.529059 3.377965 21 C 3.664386 3.720670 3.720111 3.664046 3.986752 22 H 4.729507 4.619919 4.619422 4.729212 5.044819 23 H 3.708144 4.129300 4.128680 3.707733 3.769213 6 7 8 9 10 6 H 0.000000 7 C 3.991574 0.000000 8 H 4.959309 1.097821 0.000000 9 H 4.410562 1.096320 1.754961 0.000000 10 C 3.466835 1.553989 2.196121 2.194774 0.000000 11 H 4.328266 2.196120 2.328033 2.914546 1.097818 12 H 3.686420 2.194770 2.914938 2.326341 1.096317 13 H 2.488181 3.511125 4.185594 4.198177 2.202182 14 H 4.278757 2.202197 2.513553 2.535224 3.511153 15 C 3.344690 3.073663 3.331787 4.120734 2.661226 16 H 4.231845 3.444923 3.448833 4.512085 2.832116 17 C 3.875576 2.661335 2.749246 3.666022 3.074011 18 H 4.913553 2.832261 2.476520 3.821043 3.445552 19 O 3.377819 4.354949 4.686676 5.350001 3.925179 20 O 4.143998 3.925317 4.078806 4.826578 4.355060 21 C 3.986176 4.791352 5.046310 5.746653 4.791307 22 H 5.044311 5.611978 5.701652 6.615005 5.612001 23 H 3.768467 5.351442 5.765909 6.202291 5.351296 11 12 13 14 15 11 H 0.000000 12 H 1.754980 0.000000 13 H 2.513436 2.535308 0.000000 14 H 4.186059 4.197757 4.812429 0.000000 15 C 2.749653 3.665843 2.398468 3.616855 0.000000 16 H 2.476861 3.821064 2.653257 4.354073 1.096706 17 C 3.332767 4.120888 3.616659 2.398890 1.522573 18 H 3.450223 4.512660 4.354099 2.653469 2.230131 19 O 4.079047 4.826258 2.968982 4.454179 1.420229 20 O 4.687463 5.349797 4.453572 2.969702 2.345949 21 C 5.046816 5.746313 4.210684 4.211467 2.322726 22 H 5.702279 6.614814 5.021746 5.022440 3.006069 23 H 5.766245 6.201724 4.567991 4.568924 3.114571 16 17 18 19 20 16 H 0.000000 17 C 2.230063 0.000000 18 H 2.476448 1.096703 0.000000 19 O 2.074252 2.345978 3.158063 0.000000 20 O 3.158072 1.420190 2.074269 2.289907 0.000000 21 C 3.072038 2.322717 3.072010 1.415820 1.415838 22 H 3.459205 3.005996 3.459085 2.070021 2.070030 23 H 3.983897 3.114597 3.983900 2.061640 2.061632 21 22 23 21 C 0.000000 22 H 1.102528 0.000000 23 H 1.097450 1.800292 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0125787 1.0487746 0.9664201 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 657.1657517039 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= -0.000293 0.000000 0.000190 Rot= 1.000000 0.000000 0.000000 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.545236553 A.U. after 10 cycles NFock= 10 Conv=0.85D-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= 9.21D-02 8.40D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.99D-07 8.70D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.27D-10 2.18D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.18D-13 5.72D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.38D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.003429526 0.002615895 -0.000214423 2 6 0.037006478 0.009342851 -0.022843388 3 6 0.036977644 -0.009336704 -0.022840743 4 6 0.003428420 -0.002614076 -0.000218249 5 1 -0.003323271 -0.000399123 0.000541918 6 1 -0.003323690 0.000401106 0.000541844 7 6 0.004648916 0.000395011 -0.000321259 8 1 -0.001214024 0.000097509 -0.000225850 9 1 0.001434147 -0.000495227 0.001954085 10 6 0.004655574 -0.000396709 -0.000324735 11 1 -0.001212374 -0.000097169 -0.000225071 12 1 0.001435722 0.000493932 0.001952434 13 1 0.001713453 -0.000722842 -0.001161434 14 1 0.001716057 0.000723367 -0.001162023 15 6 -0.030987950 0.009673499 0.023952120 16 1 -0.000586033 -0.001454365 0.000736160 17 6 -0.031003483 -0.009677264 0.023950130 18 1 -0.000585240 0.001456088 0.000735451 19 8 -0.007866716 0.001519197 -0.000876984 20 8 -0.007870438 -0.001522398 -0.000877614 21 6 -0.007460797 -0.000002242 -0.002582752 22 1 -0.000663992 -0.000000101 -0.000265168 23 1 -0.000347929 -0.000000236 -0.000224450 ------------------------------------------------------------------- Cartesian Forces: Max 0.037006478 RMS 0.010452690 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 = 0.000003975 at pt 19 Maximum DWI gradient std dev = 0.001905759 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.18689 # 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 -0.833683 -0.673281 1.468857 2 6 0 -0.934515 -1.309800 0.131229 3 6 0 -0.933950 1.309701 0.131683 4 6 0 -0.833335 0.672625 1.469104 5 1 0 -0.591606 -1.261873 2.350200 6 1 0 -0.590967 1.260773 2.350663 7 6 0 -2.108544 -0.776459 -0.722627 8 1 0 -1.993857 -1.162829 -1.743765 9 1 0 -3.063768 -1.165604 -0.351904 10 6 0 -2.108484 0.777169 -0.722018 11 1 0 -1.994367 1.164335 -1.742916 12 1 0 -3.063442 1.166093 -0.350389 13 1 0 -0.916325 2.402358 0.162106 14 1 0 -0.917226 -2.402473 0.161154 15 6 0 0.536123 0.765433 -0.752704 16 1 0 0.484042 1.230815 -1.745055 17 6 0 0.536177 -0.765391 -0.752902 18 1 0 0.484187 -1.230614 -1.745330 19 8 0 1.745077 1.145491 -0.104235 20 8 0 1.745002 -1.145515 -0.104310 21 6 0 2.525872 -0.000036 0.182696 22 1 0 3.435991 -0.000047 -0.439537 23 1 0 2.802273 -0.000098 1.245102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484780 0.000000 3 C 2.393805 2.619501 0.000000 4 C 1.345906 2.393775 1.484817 0.000000 5 H 1.087110 2.245823 3.413504 2.139404 0.000000 6 H 2.139406 3.413467 2.245863 1.087109 2.522646 7 C 2.537423 1.546566 2.541963 2.920562 3.461069 8 H 3.450594 2.158566 3.279346 3.877915 4.328587 9 H 2.920759 2.188133 3.301078 3.416136 3.663635 10 C 2.920420 2.541982 1.546585 2.537311 3.987121 11 H 3.878080 3.279794 2.158643 3.450630 4.960628 12 H 3.415374 3.300657 2.188094 2.920179 4.392969 13 H 3.342751 3.712331 1.093223 2.169587 4.280162 14 H 2.169601 1.093219 3.712328 3.342753 2.489763 15 C 2.980201 2.692713 1.799857 2.611601 3.874243 16 H 3.961213 3.462293 2.353523 3.518221 4.913413 17 C 2.611745 1.800279 2.692540 2.980061 3.338807 18 H 3.518294 2.353818 3.462295 3.961157 4.234581 19 O 3.525982 3.641993 2.694403 3.057320 4.156891 20 O 3.057365 2.694863 3.641506 3.525492 3.390855 21 C 3.659792 3.700326 3.699781 3.659452 4.001121 22 H 4.724968 4.598103 4.597621 4.724674 5.059286 23 H 3.704513 4.113347 4.112741 3.704104 3.785728 6 7 8 9 10 6 H 0.000000 7 C 3.987287 0.000000 8 H 4.960472 1.097797 0.000000 9 H 4.393850 1.096048 1.755561 0.000000 10 C 3.460939 1.553627 2.195608 2.196342 0.000000 11 H 4.328536 2.195611 2.327164 2.916702 1.097795 12 H 3.663029 2.196337 2.917085 2.331698 1.096046 13 H 2.489751 3.508420 4.183775 4.195959 2.200945 14 H 4.280159 2.200961 2.514870 2.529964 3.508448 15 C 3.338650 3.061470 3.331845 4.104724 2.644811 16 H 4.234554 3.434532 3.445216 4.502294 2.823755 17 C 3.874005 2.644917 2.746058 3.644252 3.061809 18 H 4.913260 2.823904 2.478971 3.812328 3.435156 19 O 3.390711 4.350482 4.689992 5.341113 3.920108 20 O 4.156185 3.920247 4.082546 4.815182 4.350590 21 C 4.000551 4.785421 5.048890 5.734843 4.785374 22 H 5.058782 5.605785 5.704062 6.604019 5.605806 23 H 3.784989 5.347039 5.769587 6.190256 5.346891 11 12 13 14 15 11 H 0.000000 12 H 1.755578 0.000000 13 H 2.514753 2.530043 0.000000 14 H 4.184236 4.195543 4.804831 0.000000 15 C 2.746456 3.644071 2.371920 3.603191 0.000000 16 H 2.479302 3.812339 2.640228 4.335662 1.097293 17 C 3.332810 4.104863 3.603003 2.372323 1.530824 18 H 3.446595 4.502859 4.335692 2.640434 2.229844 19 O 4.082777 4.814859 2.955285 4.443685 1.423561 20 O 4.690770 5.340902 4.443090 2.955990 2.352345 21 C 5.049386 5.734498 4.197694 4.198463 2.328093 22 H 5.704679 6.603822 5.007612 5.008291 3.015504 23 H 5.769915 6.189686 4.557702 4.558621 3.116521 16 17 18 19 20 16 H 0.000000 17 C 2.229781 0.000000 18 H 2.461429 1.097291 0.000000 19 O 2.071178 2.352377 3.151017 0.000000 20 O 3.151033 1.423526 2.071194 2.291006 0.000000 21 C 3.065989 2.328089 3.065956 1.415698 1.415716 22 H 3.454475 3.015439 3.454350 2.069752 2.069762 23 H 3.978741 3.116551 3.978741 2.061734 2.061727 21 22 23 21 C 0.000000 22 H 1.102493 0.000000 23 H 1.097772 1.799891 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0178491 1.0543089 0.9705132 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 658.1559254502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000314 0.000000 0.000199 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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= 8161752 trying DSYEV. SCF Done: E(RB3LYP) = -500.552033805 A.U. after 10 cycles NFock= 10 Conv=0.84D-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= 9.01D-02 7.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-02 5.07D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-04 1.60D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.69D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-10 2.07D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.13D-13 5.22D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003540643 0.002112448 -0.000906689 2 6 0.036027213 0.008834629 -0.021333452 3 6 0.035992293 -0.008826105 -0.021326570 4 6 0.003539077 -0.002110081 -0.000909431 5 1 -0.003359833 -0.000410085 0.000423089 6 1 -0.003360243 0.000412085 0.000423105 7 6 0.005552659 0.000370986 -0.000230576 8 1 -0.001189011 0.000070604 -0.000198156 9 1 0.001543777 -0.000475316 0.001993886 10 6 0.005558324 -0.000373024 -0.000234162 11 1 -0.001187135 -0.000070298 -0.000197328 12 1 0.001545052 0.000473841 0.001991842 13 1 0.001837136 -0.000698618 -0.001183020 14 1 0.001840026 0.000699328 -0.001183785 15 6 -0.029635515 0.008311715 0.022745921 16 1 -0.000833012 -0.001353671 0.000826849 17 6 -0.029655338 -0.008316464 0.022747634 18 1 -0.000832687 0.001355183 0.000826526 19 8 -0.008873055 0.001682537 -0.000542233 20 8 -0.008877344 -0.001686674 -0.000542337 21 6 -0.008061806 -0.000002642 -0.002643159 22 1 -0.000736428 -0.000000154 -0.000305832 23 1 -0.000374793 -0.000000225 -0.000242121 ------------------------------------------------------------------- Cartesian Forces: Max 0.036027213 RMS 0.010058339 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 = 0.000004140 at pt 19 Maximum DWI gradient std dev = 0.001889752 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.45245 # 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 -0.831983 -0.672343 1.468241 2 6 0 -0.917657 -1.305730 0.121456 3 6 0 -0.917110 1.305635 0.121915 4 6 0 -0.831636 0.671689 1.468487 5 1 0 -0.610601 -1.264445 2.352654 6 1 0 -0.609965 1.263356 2.353117 7 6 0 -2.105670 -0.776285 -0.722701 8 1 0 -2.000450 -1.162547 -1.744871 9 1 0 -3.054895 -1.168242 -0.340491 10 6 0 -2.105607 0.776994 -0.722094 11 1 0 -2.000949 1.164055 -1.744017 12 1 0 -3.054563 1.168722 -0.338989 13 1 0 -0.905612 2.398581 0.155399 14 1 0 -0.906495 -2.398691 0.154443 15 6 0 0.522385 0.769059 -0.742185 16 1 0 0.478764 1.223534 -1.740497 17 6 0 0.522428 -0.769020 -0.742381 18 1 0 0.478909 -1.223325 -1.740773 19 8 0 1.741725 1.146113 -0.104367 20 8 0 1.741650 -1.146139 -0.104442 21 6 0 2.521892 -0.000037 0.181424 22 1 0 3.431592 -0.000048 -0.441381 23 1 0 2.800067 -0.000099 1.243677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490754 0.000000 3 C 2.394209 2.611366 0.000000 4 C 1.344032 2.394176 1.490788 0.000000 5 H 1.087097 2.252605 3.416936 2.139911 0.000000 6 H 2.139913 3.416897 2.252640 1.087096 2.527800 7 C 2.536397 1.550577 2.541740 2.919092 3.454177 8 H 3.453940 2.162433 3.278786 3.880234 4.328022 9 H 2.908396 2.190909 3.302123 3.405970 3.638250 10 C 2.918949 2.541760 1.550593 2.536285 3.982034 11 H 3.880391 3.279230 2.162511 3.453968 4.961188 12 H 3.405212 3.301710 2.190863 2.907820 4.374722 13 H 3.340591 3.704487 1.093519 2.170675 4.281672 14 H 2.170690 1.093516 3.704485 3.340591 2.491225 15 C 2.966131 2.669148 1.762592 2.594210 3.872573 16 H 3.950747 3.437156 2.328902 3.509880 4.912294 17 C 2.594345 1.762986 2.668984 2.965986 3.332933 18 H 3.509956 2.329181 3.437167 3.950691 4.236138 19 O 3.521910 3.624203 2.673211 3.053054 4.169074 20 O 3.053096 2.673652 3.623733 3.521420 3.403586 21 C 3.654637 3.679529 3.679003 3.654299 4.015655 22 H 4.719820 4.575758 4.575295 4.719527 5.073919 23 H 3.700557 4.097014 4.096425 3.700149 3.802769 6 7 8 9 10 6 H 0.000000 7 C 3.982201 0.000000 8 H 4.961044 1.097771 0.000000 9 H 4.375600 1.095784 1.756180 0.000000 10 C 3.454044 1.553279 2.195211 2.197888 0.000000 11 H 4.327956 2.195215 2.326602 2.918955 1.097768 12 H 3.637644 2.197882 2.919327 2.336965 1.095782 13 H 2.491207 3.505849 4.182264 4.193752 2.199893 14 H 4.281669 2.199910 2.516382 2.524794 3.505876 15 C 3.332783 3.048794 3.331843 4.087961 2.628081 16 H 4.236106 3.422643 3.440916 4.490808 2.813453 17 C 3.872335 2.628182 2.743130 3.621897 3.049122 18 H 4.912145 2.813603 2.480107 3.801525 3.423260 19 O 3.403443 4.345159 4.693084 5.331000 3.914052 20 O 4.168375 3.914193 4.085901 4.802400 4.345264 21 C 4.015090 4.778529 5.051101 5.721683 4.778480 22 H 5.073420 5.598478 5.705924 6.591614 5.598497 23 H 3.802038 5.341850 5.773012 6.176951 5.341701 11 12 13 14 15 11 H 0.000000 12 H 1.756197 0.000000 13 H 2.516267 2.524869 0.000000 14 H 4.182719 4.193341 4.797273 0.000000 15 C 2.743520 3.621720 2.345245 3.588911 0.000000 16 H 2.480428 3.801530 2.625196 4.316278 1.097760 17 C 3.332789 4.088085 3.588733 2.345623 1.538079 18 H 3.442279 4.491360 4.316315 2.625390 2.229050 19 O 4.086121 4.802077 2.940161 4.432346 1.426805 20 O 4.693852 5.330783 4.431766 2.940847 2.358242 21 C 5.051586 5.721336 4.183519 4.184270 2.332936 22 H 5.706531 6.591412 4.992084 4.992744 3.024151 23 H 5.773328 6.176380 4.546435 4.547338 3.118186 16 17 18 19 20 16 H 0.000000 17 C 2.228993 0.000000 18 H 2.446859 1.097758 0.000000 19 O 2.068330 2.358279 3.144323 0.000000 20 O 3.144345 1.426775 2.068345 2.292252 0.000000 21 C 3.060274 2.332939 3.060238 1.415626 1.415644 22 H 3.450224 3.024095 3.450096 2.069520 2.069531 23 H 3.973792 3.118221 3.973789 2.061822 2.061815 21 22 23 21 C 0.000000 22 H 1.102469 0.000000 23 H 1.098073 1.799512 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0232621 1.0602366 0.9748797 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 659.2357234581 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= 1.12D-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= -0.000333 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000009 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.558521230 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= 8.84D-02 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= 2.07D-02 5.13D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-04 1.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.84D-07 7.67D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.33D-10 2.14D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.06D-13 5.31D-08. 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 0.003596285 0.001643488 -0.001550522 2 6 0.034124418 0.008043851 -0.019283505 3 6 0.034083805 -0.008032824 -0.019272394 4 6 0.003593903 -0.001640525 -0.001551835 5 1 -0.003333530 -0.000403494 0.000292400 6 1 -0.003333986 0.000405449 0.000292555 7 6 0.006409467 0.000327492 -0.000095879 8 1 -0.001127970 0.000038045 -0.000158742 9 1 0.001620980 -0.000433107 0.001986510 10 6 0.006413690 -0.000329843 -0.000099474 11 1 -0.001125854 -0.000037805 -0.000157895 12 1 0.001621830 0.000431471 0.001984029 13 1 0.001916243 -0.000648346 -0.001169060 14 1 0.001919452 0.000649257 -0.001170039 15 6 -0.027498391 0.006768455 0.020933137 16 1 -0.001013517 -0.001242692 0.000859972 17 6 -0.027522066 -0.006774017 0.020938613 18 1 -0.001013671 0.001243933 0.000860054 19 8 -0.009782971 0.001778317 -0.000185381 20 8 -0.009788007 -0.001783553 -0.000184827 21 6 -0.008560109 -0.000003109 -0.002666860 22 1 -0.000801343 -0.000000229 -0.000343585 23 1 -0.000398658 -0.000000213 -0.000257271 ------------------------------------------------------------------- Cartesian Forces: Max 0.034124418 RMS 0.009429242 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 = 0.000004356 at pt 19 Maximum DWI gradient std dev = 0.001998201 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 3.71800 # 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 -0.830140 -0.671564 1.467262 2 6 0 -0.900725 -1.301828 0.112120 3 6 0 -0.900200 1.301740 0.112586 4 6 0 -0.829795 0.670912 1.467508 5 1 0 -0.630681 -1.267147 2.354530 6 1 0 -0.630048 1.266069 2.354995 7 6 0 -2.102155 -0.776125 -0.722698 8 1 0 -2.007053 -1.162461 -1.745798 9 1 0 -3.045012 -1.170760 -0.328404 10 6 0 -2.102090 0.776833 -0.722093 11 1 0 -2.007538 1.163970 -1.744939 12 1 0 -3.044676 1.171229 -0.326918 13 1 0 -0.893761 2.394896 0.148390 14 1 0 -0.894624 -2.395000 0.147427 15 6 0 0.508896 0.772136 -0.731955 16 1 0 0.472210 1.216382 -1.735529 17 6 0 0.508926 -0.772100 -0.732147 18 1 0 0.472353 -1.216167 -1.735804 19 8 0 1.737792 1.146805 -0.104366 20 8 0 1.737714 -1.146833 -0.104441 21 6 0 2.517384 -0.000039 0.180051 22 1 0 3.426491 -0.000049 -0.443588 23 1 0 2.797559 -0.000100 1.242061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496203 0.000000 3 C 2.394574 2.603568 0.000000 4 C 1.342476 2.394537 1.496233 0.000000 5 H 1.087082 2.258877 3.420253 2.140683 0.000000 6 H 2.140685 3.420212 2.258905 1.087081 2.533216 7 C 2.534734 1.554580 2.541637 2.917159 3.446109 8 H 3.456856 2.166851 3.278871 3.882335 4.326435 9 H 2.894697 2.192991 3.302717 3.394737 3.610598 10 C 2.917017 2.541658 1.554592 2.534621 3.975991 11 H 3.882484 3.279308 2.166928 3.456877 4.961018 12 H 3.393986 3.302316 2.192937 2.894129 4.354677 13 H 3.338660 3.696909 1.093762 2.171701 4.283319 14 H 2.171717 1.093759 3.696908 3.338657 2.492594 15 C 2.951922 2.645907 1.726059 2.576815 3.870878 16 H 3.939331 3.411765 2.303546 3.500315 4.910485 17 C 2.576938 1.726417 2.645755 2.951769 3.327364 18 H 3.500387 2.303802 3.411788 3.939272 4.236757 19 O 3.517209 3.606167 2.651429 3.047912 4.181268 20 O 3.047951 2.651845 3.605718 3.516721 3.416183 21 C 3.648805 3.658243 3.657740 3.648469 4.030414 22 H 4.713935 4.552827 4.552388 4.713645 5.088776 23 H 3.696185 4.080266 4.079697 3.695779 3.820448 6 7 8 9 10 6 H 0.000000 7 C 3.976160 0.000000 8 H 4.960887 1.097740 0.000000 9 H 4.355550 1.095529 1.756825 0.000000 10 C 3.445973 1.552959 2.194964 2.199366 0.000000 11 H 4.326356 2.194971 2.326432 2.921282 1.097738 12 H 3.609998 2.199358 2.921642 2.341989 1.095527 13 H 2.492569 3.503482 4.181167 4.191553 2.199074 14 H 4.283315 2.199091 2.518124 2.519791 3.503507 15 C 3.327224 3.035587 3.331748 4.070376 2.611009 16 H 4.236724 3.409291 3.435949 4.477644 2.801300 17 C 3.870639 2.611101 2.740441 3.598947 3.035902 18 H 4.910338 2.801448 2.480007 3.788759 3.409900 19 O 3.416043 4.338800 4.695835 5.319447 3.906810 20 O 4.180577 3.906950 4.088713 4.788027 4.338904 21 C 4.029856 4.770472 5.052786 5.706958 4.770423 22 H 5.088284 5.589823 5.707043 6.577551 5.589841 23 H 3.819725 5.335700 5.776043 6.162178 5.335550 11 12 13 14 15 11 H 0.000000 12 H 1.756841 0.000000 13 H 2.518009 2.519864 0.000000 14 H 4.181613 4.191147 4.789896 0.000000 15 C 2.740823 3.598778 2.318577 3.574063 0.000000 16 H 2.480320 3.788761 2.608433 4.296025 1.098117 17 C 3.332672 4.070483 3.573897 2.318923 1.544236 18 H 3.437294 4.478181 4.296071 2.608607 2.227644 19 O 4.088920 4.787706 2.923472 4.420112 1.429835 20 O 4.696590 5.319226 4.419551 2.924134 2.363517 21 C 5.053258 5.706610 4.168048 4.168777 2.337099 22 H 5.707637 6.577348 4.975015 4.975652 3.031796 23 H 5.776347 6.161609 4.534089 4.534973 3.119466 16 17 18 19 20 16 H 0.000000 17 C 2.227596 0.000000 18 H 2.432549 1.098116 0.000000 19 O 2.065728 2.363560 3.137923 0.000000 20 O 3.137951 1.429811 2.065742 2.293638 0.000000 21 C 3.054810 2.337111 3.054770 1.415594 1.415612 22 H 3.446243 3.031751 3.446113 2.069311 2.069323 23 H 3.969020 3.119507 3.969015 2.061884 2.061877 21 22 23 21 C 0.000000 22 H 1.102452 0.000000 23 H 1.098346 1.799157 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0288137 1.0666297 0.9795760 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 660.4170245438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000350 0.000000 0.000206 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.564544123 A.U. after 10 cycles NFock= 10 Conv=0.93D-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= 8.71D-02 7.01D-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= 2.05D-02 5.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-04 1.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.73D-07 6.96D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.26D-10 1.90D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.95D-13 5.42D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.003582707 0.001217812 -0.002101161 2 6 0.031264198 0.006963231 -0.016727993 3 6 0.031219071 -0.006949851 -0.016713173 4 6 0.003579130 -0.001214230 -0.002100744 5 1 -0.003237872 -0.000376314 0.000156145 6 1 -0.003238444 0.000378157 0.000156488 7 6 0.007163727 0.000262102 0.000091595 8 1 -0.001027113 0.000001645 -0.000107809 9 1 0.001654761 -0.000367904 0.001923706 10 6 0.007166098 -0.000264736 0.000088085 11 1 -0.001024768 -0.000001511 -0.000106990 12 1 0.001655066 0.000366146 0.001920774 13 1 0.001937581 -0.000570879 -0.001113590 14 1 0.001941107 0.000571984 -0.001114796 15 6 -0.024555048 0.005099644 0.018498073 16 1 -0.001113603 -0.001123082 0.000831231 17 6 -0.024581382 -0.005105578 0.018506854 18 1 -0.001114195 0.001124014 0.000831696 19 8 -0.010537143 0.001790848 0.000188510 20 8 -0.010543091 -0.001797311 0.000189860 21 6 -0.008918549 -0.000003655 -0.002650530 22 1 -0.000854954 -0.000000326 -0.000377014 23 1 -0.000417283 -0.000000205 -0.000269215 ------------------------------------------------------------------- Cartesian Forces: Max 0.031264198 RMS 0.008565376 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 = 0.000004588 at pt 19 Maximum DWI gradient std dev = 0.002271716 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 3.98353 # 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 -0.828121 -0.670926 1.465885 2 6 0 -0.883773 -1.298180 0.103316 3 6 0 -0.883275 1.298100 0.103792 4 6 0 -0.827778 0.670276 1.466132 5 1 0 -0.652129 -1.269947 2.355778 6 1 0 -0.651501 1.268881 2.356246 7 6 0 -2.097847 -0.775991 -0.722568 8 1 0 -2.013568 -1.162627 -1.746465 9 1 0 -3.033981 -1.173048 -0.315571 10 6 0 -2.097782 0.776697 -0.721965 11 1 0 -2.014037 1.164137 -1.745600 12 1 0 -3.033645 1.173505 -0.314107 13 1 0 -0.880650 2.391403 0.141121 14 1 0 -0.881488 -2.391498 0.140149 15 6 0 0.495781 0.774592 -0.722137 16 1 0 0.464530 1.209248 -1.730369 17 6 0 0.495796 -0.774558 -0.722323 18 1 0 0.464667 -1.209028 -1.730640 19 8 0 1.733130 1.147560 -0.104200 20 8 0 1.733049 -1.147592 -0.104274 21 6 0 2.512206 -0.000041 0.178544 22 1 0 3.420495 -0.000052 -0.446259 23 1 0 2.794665 -0.000101 1.240195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501046 0.000000 3 C 2.394870 2.596281 0.000000 4 C 1.341201 2.394832 1.501071 0.000000 5 H 1.087064 2.264517 3.423410 2.141678 0.000000 6 H 2.141679 3.423368 2.264537 1.087063 2.538828 7 C 2.532305 1.558442 2.541635 2.914647 3.436612 8 H 3.459227 2.171751 3.279663 3.884123 4.323590 9 H 2.879502 2.194201 3.302722 3.382254 3.580323 10 C 2.914505 2.541657 1.558448 2.532193 3.968773 11 H 3.884261 3.280091 2.171823 3.459238 4.959925 12 H 3.381514 3.302335 2.194140 2.878947 4.332477 13 H 3.337007 3.689778 1.093943 2.172723 4.285137 14 H 2.172739 1.093940 3.689778 3.337001 2.493891 15 C 2.937631 2.623152 1.690567 2.559533 3.869288 16 H 3.927090 3.386373 2.277854 3.489723 4.908149 17 C 2.559639 1.690879 2.623017 2.937470 3.322326 18 H 3.489789 2.278077 3.386411 3.927027 4.236715 19 O 3.511704 3.587882 2.628973 3.041709 4.193482 20 O 3.041743 2.629360 3.587458 3.511218 3.428688 21 C 3.642131 3.636413 3.635939 3.641799 4.045494 22 H 4.707133 4.529227 4.528819 4.706847 5.103951 23 H 3.691275 4.063054 4.062509 3.690873 3.838935 6 7 8 9 10 6 H 0.000000 7 C 3.968944 0.000000 8 H 4.959809 1.097705 0.000000 9 H 4.333340 1.095285 1.757501 0.000000 10 C 3.436475 1.552688 2.194919 2.200712 0.000000 11 H 4.323496 2.194929 2.326764 2.923645 1.097702 12 H 3.579734 2.200703 2.923990 2.346554 1.095283 13 H 2.493861 3.501415 4.180624 4.189357 2.198546 14 H 4.285132 2.198562 2.520127 2.515060 3.501439 15 C 3.322201 3.021790 3.331501 4.051891 2.593564 16 H 4.236686 3.394497 3.430310 4.462799 2.787368 17 C 3.869047 2.593643 2.737950 3.575411 3.022092 18 H 4.908004 2.787509 2.478720 3.774156 3.395095 19 O 3.428554 4.331145 4.698058 5.306152 3.898084 20 O 4.192801 3.898223 4.090741 4.771779 4.331246 21 C 4.044946 4.760955 5.053702 5.690368 4.760906 22 H 5.103468 5.579474 5.707115 6.561499 5.579492 23 H 3.838221 5.328331 5.778469 6.145675 5.328182 11 12 13 14 15 11 H 0.000000 12 H 1.757515 0.000000 13 H 2.520013 2.515133 0.000000 14 H 4.181059 4.188959 4.782901 0.000000 15 C 2.738322 3.575258 2.292129 3.558726 0.000000 16 H 2.479024 3.774162 2.590265 4.275041 1.098379 17 C 3.332401 4.051980 3.558574 2.292436 1.549150 18 H 3.431634 4.463319 4.275099 2.590410 2.225487 19 O 4.090933 4.771465 2.905025 4.406912 1.432475 20 O 4.698797 5.305930 4.406373 2.905659 2.367990 21 C 5.054158 5.690024 4.151129 4.151831 2.340353 22 H 5.707694 6.561298 4.956200 4.956808 3.038114 23 H 5.778757 6.145112 4.520530 4.521391 3.120218 16 17 18 19 20 16 H 0.000000 17 C 2.225449 0.000000 18 H 2.418276 1.098378 0.000000 19 O 2.063390 2.368040 3.131743 0.000000 20 O 3.131776 1.432458 2.063404 2.295152 0.000000 21 C 3.049477 2.340374 3.049434 1.415589 1.415607 22 H 3.442249 3.038082 3.442118 2.069111 2.069124 23 H 3.964379 3.120266 3.964373 2.061888 2.061882 21 22 23 21 C 0.000000 22 H 1.102438 0.000000 23 H 1.098583 1.798830 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0344897 1.0735919 0.9846824 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 661.7153404384 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= -0.000364 0.000000 0.000204 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.569947766 A.U. after 10 cycles NFock= 10 Conv=0.96D-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= 8.60D-02 7.02D-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= 2.03D-02 5.21D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-04 1.43D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.62D-07 7.07D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.12D-10 2.05D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.83D-13 5.41D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.003480840 0.000839721 -0.002509193 2 6 0.027438060 0.005601847 -0.013724497 3 6 0.027390615 -0.005586669 -0.013707127 4 6 0.003475698 -0.000835530 -0.002506842 5 1 -0.003063001 -0.000324847 0.000021143 6 1 -0.003063771 0.000326504 0.000021710 7 6 0.007746239 0.000173031 0.000340017 8 1 -0.000882562 -0.000035741 -0.000046477 9 1 0.001631883 -0.000280156 0.001795528 10 6 0.007746464 -0.000175932 0.000336638 11 1 -0.000880036 0.000035721 -0.000045752 12 1 0.001631548 0.000278341 0.001792181 13 1 0.001887101 -0.000466790 -0.001010938 14 1 0.001890885 0.000468046 -0.001012347 15 6 -0.020815510 0.003380054 0.015440316 16 1 -0.001122359 -0.000993137 0.000738828 17 6 -0.020842361 -0.003385555 0.015451266 18 1 -0.001123282 0.000993757 0.000739593 19 8 -0.011058056 0.001704056 0.000576902 20 8 -0.011065041 -0.001711796 0.000579172 21 6 -0.009084280 -0.000004279 -0.002588760 22 1 -0.000891888 -0.000000441 -0.000404341 23 1 -0.000427187 -0.000000205 -0.000277022 ------------------------------------------------------------------- Cartesian Forces: Max 0.027438060 RMS 0.007476983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004769 at pt 19 Maximum DWI gradient std dev = 0.002788015 at pt 72 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 = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 4.24903 # 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 -0.825875 -0.670414 1.464059 2 6 0 -0.866897 -1.294925 0.095193 3 6 0 -0.866431 1.294855 0.095680 4 6 0 -0.825536 0.669767 1.464308 5 1 0 -0.675336 -1.272780 2.356337 6 1 0 -0.674714 1.271727 2.356812 7 6 0 -2.092519 -0.775900 -0.722227 8 1 0 -2.019812 -1.163119 -1.746747 9 1 0 -3.021635 -1.174942 -0.301933 10 6 0 -2.092454 0.776604 -0.721627 11 1 0 -2.020260 1.164627 -1.745876 12 1 0 -3.021303 1.175384 -0.300497 13 1 0 -0.866127 2.388251 0.133686 14 1 0 -0.866935 -2.388336 0.132702 15 6 0 0.483251 0.776319 -0.712953 16 1 0 0.455912 1.202020 -1.725309 17 6 0 0.483248 -0.776289 -0.713132 18 1 0 0.456041 -1.201796 -1.725574 19 8 0 1.727519 1.148368 -0.103807 20 8 0 1.727434 -1.148403 -0.103879 21 6 0 2.506150 -0.000044 0.176848 22 1 0 3.413314 -0.000056 -0.449560 23 1 0 2.791268 -0.000103 1.237983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505155 0.000000 3 C 2.395075 2.589779 0.000000 4 C 1.340181 2.395036 1.505174 0.000000 5 H 1.087045 2.269352 3.426344 2.142840 0.000000 6 H 2.142841 3.426303 2.269362 1.087044 2.544507 7 C 2.528906 1.561958 2.541710 2.911380 3.425326 8 H 3.460856 2.177000 3.281229 3.885439 4.319137 9 H 2.862628 2.194311 3.301953 3.368294 3.546983 10 C 2.911238 2.541735 1.561957 2.528796 3.960058 11 H 3.885565 3.281643 2.177065 3.460858 4.957613 12 H 3.367571 3.301584 2.194243 2.862093 4.307649 13 H 3.335707 3.683377 1.094057 2.173796 4.287158 14 H 2.173811 1.094055 3.683377 3.335698 2.495141 15 C 2.923393 2.601163 1.656625 2.542585 3.868031 16 H 3.914212 3.361367 2.252379 3.478371 4.905527 17 C 2.542670 1.656883 2.601047 2.923224 3.318201 18 H 3.478424 2.252561 3.361423 3.914146 4.236396 19 O 3.505138 3.569352 2.605730 3.034161 4.205707 20 O 3.034187 2.606080 3.568959 3.504656 3.441139 21 C 3.634377 3.613977 3.613538 3.634052 4.061019 22 H 4.699153 4.504847 4.504475 4.698873 5.119565 23 H 3.685668 4.045331 4.044815 3.685271 3.858466 6 7 8 9 10 6 H 0.000000 7 C 3.960231 0.000000 8 H 4.957515 1.097664 0.000000 9 H 4.308497 1.095052 1.758203 0.000000 10 C 3.425189 1.552504 2.195148 2.201829 0.000000 11 H 4.319029 2.195159 2.327746 2.925971 1.097662 12 H 3.546414 2.201818 2.926298 2.350327 1.095050 13 H 2.495106 3.499782 4.180819 4.187162 2.198373 14 H 4.287152 2.198389 2.522422 2.510770 3.499804 15 C 3.318096 3.007334 3.330986 4.032441 2.575720 16 H 4.236376 3.378290 3.423967 4.446266 2.771737 17 C 3.867789 2.575783 2.735563 3.551367 3.007622 18 H 4.905384 2.771868 2.476246 3.757886 3.378877 19 O 3.441015 4.321798 4.699437 5.290698 3.887429 20 O 4.205038 3.887564 4.091587 4.753271 4.321900 21 C 4.060485 4.749531 5.053444 5.671510 4.749485 22 H 5.119094 5.566909 5.705634 6.542990 5.566930 23 H 3.857766 5.319366 5.779940 6.127106 5.319219 11 12 13 14 15 11 H 0.000000 12 H 1.758216 0.000000 13 H 2.522308 2.510845 0.000000 14 H 4.181240 4.186773 4.776588 0.000000 15 C 2.735924 3.551234 2.266262 3.543046 0.000000 16 H 2.476540 3.757901 2.571147 4.253562 1.098561 17 C 3.331857 4.032514 3.542913 2.266523 1.552608 18 H 3.425265 4.446768 4.253636 2.571251 2.222405 19 O 4.091761 4.752970 2.884565 4.392653 1.434463 20 O 4.700157 5.290477 4.392143 2.885161 2.371396 21 C 5.053882 5.671175 4.132563 4.133230 2.342351 22 H 5.706194 6.542795 4.935363 4.935933 3.042598 23 H 5.780209 6.126554 4.505579 4.506412 3.120244 16 17 18 19 20 16 H 0.000000 17 C 2.222377 0.000000 18 H 2.403817 1.098561 0.000000 19 O 2.061343 2.371454 3.125709 0.000000 20 O 3.125747 1.434454 2.061355 2.296771 0.000000 21 C 3.044116 2.342382 3.044070 1.415586 1.415604 22 H 3.437841 3.042580 3.437710 2.068895 2.068909 23 H 3.959809 3.120299 3.959800 2.061782 2.061778 21 22 23 21 C 0.000000 22 H 1.102422 0.000000 23 H 1.098771 1.798539 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0402495 1.0812735 0.9903149 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 663.1506243553 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= -0.000377 0.000000 0.000198 Rot= 1.000000 0.000000 -0.000017 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.574587122 A.U. after 10 cycles NFock= 10 Conv=0.98D-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= 8.52D-02 7.11D-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= 2.01D-02 5.21D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-04 1.44D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.52D-07 7.50D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.96D-10 2.12D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.70D-13 4.83D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-16 1.57D-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 0.003265612 0.000511548 -0.002715119 2 6 0.022706801 0.004005375 -0.010387197 3 6 0.022660468 -0.003989487 -0.010369142 4 6 0.003258597 -0.000506810 -0.002710830 5 1 -0.002794351 -0.000245020 -0.000104850 6 1 -0.002795401 0.000246417 -0.000104058 7 6 0.008063954 0.000060630 0.000652006 8 1 -0.000691393 -0.000069383 0.000022418 9 1 0.001536314 -0.000173022 0.001590774 10 6 0.008061944 -0.000063816 0.000648706 11 1 -0.000688792 0.000069151 0.000022954 12 1 0.001535306 0.000171255 0.001587127 13 1 0.001749973 -0.000340040 -0.000856818 14 1 0.001753863 0.000341359 -0.000858345 15 6 -0.016372270 0.001727951 0.011806784 16 1 -0.001032255 -0.000847416 0.000585184 17 6 -0.016396479 -0.001731825 0.011817986 18 1 -0.001033317 0.000847788 0.000586088 19 8 -0.011237360 0.001502067 0.000979066 20 8 -0.011245418 -0.001510978 0.000982338 21 6 -0.008978864 -0.000004958 -0.002472694 22 1 -0.000904272 -0.000000564 -0.000423055 23 1 -0.000422663 -0.000000222 -0.000279323 ------------------------------------------------------------------- Cartesian Forces: Max 0.022706801 RMS 0.006199172 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 = 0.000004756 at pt 28 Maximum DWI gradient std dev = 0.003699994 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 4.51446 # 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 -0.823341 -0.670020 1.461723 2 6 0 -0.850287 -1.292284 0.087992 3 6 0 -0.849857 1.292228 0.088494 4 6 0 -0.823009 0.669377 1.461976 5 1 0 -0.700758 -1.275509 2.356142 6 1 0 -0.700148 1.274468 2.356626 7 6 0 -2.085832 -0.775886 -0.721524 8 1 0 -2.025393 -1.164021 -1.746445 9 1 0 -3.007823 -1.176173 -0.287525 10 6 0 -2.085770 0.776588 -0.720926 11 1 0 -2.025816 1.165526 -1.745570 12 1 0 -3.007502 1.176598 -0.286126 13 1 0 -0.850057 2.385677 0.126297 14 1 0 -0.850827 -2.385750 0.125298 15 6 0 0.471665 0.777184 -0.704822 16 1 0 0.446673 1.194637 -1.720804 17 6 0 0.471645 -0.777157 -0.704992 18 1 0 0.446793 -1.194410 -1.721061 19 8 0 1.720628 1.149200 -0.103065 20 8 0 1.720538 -1.149241 -0.103135 21 6 0 2.498916 -0.000049 0.174879 22 1 0 3.404505 -0.000062 -0.453770 23 1 0 2.787232 -0.000106 1.235272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508335 0.000000 3 C 2.395178 2.584512 0.000000 4 C 1.339398 2.395139 1.508349 0.000000 5 H 1.087028 2.273136 3.428955 2.144076 0.000000 6 H 2.144076 3.428915 2.273137 1.087027 2.549977 7 C 2.524214 1.564785 2.541821 2.907091 3.411756 8 H 3.461403 2.182312 3.283602 3.886006 4.312576 9 H 2.843945 2.193048 3.300183 3.352644 3.510184 10 C 2.906950 2.541849 1.564776 2.524107 3.949393 11 H 3.886117 3.283999 2.182366 3.461395 4.953632 12 H 3.351945 3.299837 2.192976 2.843439 4.279659 13 H 3.334871 3.678161 1.094103 2.174961 4.289381 14 H 2.174975 1.094102 3.678162 3.334859 2.496362 15 C 2.909529 2.580467 1.625128 2.526424 3.867509 16 H 3.901072 3.337458 2.228020 3.466710 4.903031 17 C 2.526484 1.625326 2.580376 2.909354 3.315634 18 H 3.466747 2.228153 3.337537 3.901002 4.236394 19 O 3.497127 3.550626 2.581578 3.024842 4.217822 20 O 3.024856 2.581885 3.550270 3.496652 3.453500 21 C 3.625220 3.590903 3.590504 3.624905 4.077085 22 H 4.689631 4.479575 4.479247 4.689361 5.135714 23 H 3.679172 4.027098 4.026617 3.678783 3.879315 6 7 8 9 10 6 H 0.000000 7 C 3.949567 0.000000 8 H 4.953554 1.097618 0.000000 9 H 4.280484 1.094830 1.758910 0.000000 10 C 3.411621 1.552474 2.195746 2.202565 0.000000 11 H 4.312456 2.195758 2.329547 2.928103 1.097616 12 H 3.509644 2.202554 2.928407 2.352772 1.094828 13 H 2.496323 3.498774 4.181977 4.184971 2.198622 14 H 4.289373 2.198637 2.525005 2.507216 3.498794 15 C 3.315554 2.992173 3.329949 4.012055 2.557486 16 H 4.236391 3.360819 3.416876 4.428157 2.754594 17 C 3.867269 2.557530 2.733036 3.527065 2.992448 18 H 4.902893 2.754709 2.472503 3.740284 3.361395 19 O 3.453393 4.310172 4.699400 5.272535 3.874178 20 O 4.217168 3.874306 4.090561 4.732031 4.310274 21 C 4.076570 4.735544 5.051306 5.649890 4.735502 22 H 5.135263 5.551341 5.701719 6.521412 5.551367 23 H 3.878633 5.308261 5.779853 6.106121 5.308117 11 12 13 14 15 11 H 0.000000 12 H 1.758921 0.000000 13 H 2.524889 2.507296 0.000000 14 H 4.182380 4.184596 4.771427 0.000000 15 C 2.733383 3.526960 2.241642 3.527355 0.000000 16 H 2.472785 3.740315 2.551836 4.232112 1.098686 17 C 3.330785 4.012115 3.527245 2.241848 1.554341 18 H 3.418142 4.428642 4.232206 2.551891 2.218230 19 O 4.090713 4.731752 2.861801 4.377259 1.435414 20 O 4.700096 5.272322 4.376784 2.862351 2.373357 21 C 5.051722 5.649572 4.112137 4.112761 2.342586 22 H 5.702257 6.521232 4.912181 4.912705 3.044452 23 H 5.780099 6.105590 4.489060 4.489857 3.119294 16 17 18 19 20 16 H 0.000000 17 C 2.218213 0.000000 18 H 2.389047 1.098687 0.000000 19 O 2.059637 2.373420 3.119787 0.000000 20 O 3.119831 1.435414 2.059648 2.298440 0.000000 21 C 3.038518 2.342627 3.038469 1.415541 1.415559 22 H 3.432411 3.044447 3.432281 2.068632 2.068647 23 H 3.955251 3.119355 3.955240 2.061478 2.061475 21 22 23 21 C 0.000000 22 H 1.102402 0.000000 23 H 1.098890 1.798301 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0459849 1.0898816 0.9966349 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 664.7450051725 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= -0.000384 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000017 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.578348171 A.U. after 10 cycles NFock= 10 Conv=0.98D-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= 8.45D-02 7.18D-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= 2.00D-02 5.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-04 1.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.44D-07 7.60D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.79D-10 2.06D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.59D-13 4.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002909171 0.000237414 -0.002646591 2 6 0.017291720 0.002295345 -0.006947411 3 6 0.017251003 -0.002280388 -0.006931059 4 6 0.002900150 -0.000232287 -0.002640718 5 1 -0.002412373 -0.000134754 -0.000212517 6 1 -0.002413765 0.000135821 -0.000211565 7 6 0.007983262 -0.000068497 0.001010818 8 1 -0.000455564 -0.000091373 0.000092041 9 1 0.001350930 -0.000056195 0.001300480 10 6 0.007979292 0.000064966 0.001007388 11 1 -0.000453068 0.000090877 0.000092268 12 1 0.001349334 0.000054632 0.001296768 13 1 0.001513279 -0.000201320 -0.000652348 14 1 0.001517003 0.000202567 -0.000653824 15 6 -0.011499397 0.000339238 0.007762255 16 1 -0.000843102 -0.000676657 0.000381630 17 6 -0.011517248 -0.000340082 0.007771161 18 1 -0.000844028 0.000676938 0.000382424 19 8 -0.010918521 0.001174471 0.001393493 20 8 -0.010927545 -0.001184166 0.001397740 21 6 -0.008485889 -0.000005607 -0.002288704 22 1 -0.000880507 -0.000000676 -0.000429536 23 1 -0.000394137 -0.000000266 -0.000274195 ------------------------------------------------------------------- Cartesian Forces: Max 0.017291720 RMS 0.004816464 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 = 0.000004322 at pt 28 Maximum DWI gradient std dev = 0.005284173 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 4.77971 # 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 -0.820458 -0.669741 1.458843 2 6 0 -0.834341 -1.290610 0.082084 3 6 0 -0.833952 1.290569 0.082602 4 6 0 -0.820137 0.669104 1.459103 5 1 0 -0.728620 -1.277837 2.355159 6 1 0 -0.728030 1.276807 2.355657 7 6 0 -2.077346 -0.776007 -0.720192 8 1 0 -2.029486 -1.165382 -1.745258 9 1 0 -2.992609 -1.176340 -0.272739 10 6 0 -2.077289 0.776705 -0.719599 11 1 0 -2.029880 1.166877 -1.744380 12 1 0 -2.992308 1.176746 -0.271388 13 1 0 -0.832524 2.384039 0.119433 14 1 0 -0.833248 -2.384097 0.118416 15 6 0 0.461623 0.777092 -0.698543 16 1 0 0.437473 1.187273 -1.717615 17 6 0 0.461587 -0.777063 -0.698706 18 1 0 0.437583 -1.187041 -1.717864 19 8 0 1.712018 1.149983 -0.101733 20 8 0 1.711921 -1.150032 -0.101799 21 6 0 2.490141 -0.000055 0.172512 22 1 0 3.393464 -0.000072 -0.459354 23 1 0 2.782495 -0.000110 1.231818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510343 0.000000 3 C 2.395211 2.581179 0.000000 4 C 1.338846 2.395175 1.510352 0.000000 5 H 1.087012 2.275568 3.431081 2.145197 0.000000 6 H 2.145197 3.431044 2.275563 1.087012 2.554644 7 C 2.517788 1.566373 2.541898 2.901422 3.395391 8 H 3.460300 2.187060 3.286650 3.885330 4.303291 9 H 2.823696 2.190223 3.297227 3.335352 3.470129 10 C 2.901283 2.541930 1.566356 2.517688 3.936265 11 H 3.885423 3.287024 2.187100 3.460283 4.947335 12 H 3.334689 3.296909 2.190152 2.823230 4.248295 13 H 3.334628 3.674839 1.094091 2.176206 4.291690 14 H 2.176218 1.094091 3.674840 3.334614 2.497554 15 C 2.896787 2.562088 1.597611 2.511973 3.868399 16 H 3.888545 3.316072 2.206349 3.455665 4.901431 17 C 2.512006 1.597747 2.562024 2.896611 3.315638 18 H 3.455682 2.206430 3.316177 3.888477 4.237663 19 O 3.487152 3.531888 2.556503 3.013181 4.229343 20 O 3.013175 2.556761 3.531572 3.486687 3.465431 21 C 3.614304 3.567337 3.566986 3.614005 4.093543 22 H 4.678149 4.453424 4.453147 4.677896 5.152256 23 H 3.671678 4.008589 4.008147 3.671303 3.901591 6 7 8 9 10 6 H 0.000000 7 C 3.936439 0.000000 8 H 4.947280 1.097571 0.000000 9 H 4.249084 1.094617 1.759556 0.000000 10 C 3.395262 1.552712 2.196807 2.202698 0.000000 11 H 4.303162 2.196819 2.332259 2.929717 1.097569 12 H 3.469631 2.202686 2.929996 2.353086 1.094616 13 H 2.497515 3.498635 4.184277 4.182830 2.199304 14 H 4.291682 2.199317 2.527753 2.504899 3.498654 15 C 3.315589 2.976399 3.327828 3.991106 2.539000 16 H 4.237683 3.342699 3.409052 4.409059 2.736537 17 C 3.868166 2.539024 2.729745 3.503190 2.976663 18 H 4.901304 2.736634 2.467316 3.722193 3.343264 19 O 3.465355 4.295488 4.696908 5.251146 3.857453 20 O 4.228711 3.857570 4.086480 4.707708 4.295591 21 C 4.093058 4.718152 5.046073 5.625161 4.718118 22 H 5.151836 5.531716 5.693846 6.496181 5.531750 23 H 3.900938 5.294376 5.777197 6.082684 5.294240 11 12 13 14 15 11 H 0.000000 12 H 1.759565 0.000000 13 H 2.527636 2.504988 0.000000 14 H 4.184657 4.182474 4.768136 0.000000 15 C 2.730072 3.503116 2.219500 3.512439 0.000000 16 H 2.467582 3.722242 2.533749 4.211939 1.098790 17 C 3.328625 3.991160 3.512356 2.219649 1.554155 18 H 3.410280 4.409528 4.212059 2.533748 2.213010 19 O 4.086609 4.707461 2.836636 4.360799 1.434824 20 O 4.697575 5.250945 4.360367 2.837128 2.373427 21 C 5.046463 5.624869 4.089844 4.090415 2.340423 22 H 5.694359 6.496023 4.886507 4.886972 3.042513 23 H 5.777419 6.082185 4.471010 4.471763 3.117176 16 17 18 19 20 16 H 0.000000 17 C 2.213001 0.000000 18 H 2.374314 1.098791 0.000000 19 O 2.058381 2.373492 3.114121 0.000000 20 O 3.114173 1.434830 2.058391 2.300015 0.000000 21 C 3.032453 2.340469 3.032400 1.415370 1.415387 22 H 3.425039 3.042517 3.424906 2.068279 2.068295 23 H 3.950717 3.117242 3.950702 2.060823 2.060822 21 22 23 21 C 0.000000 22 H 1.102383 0.000000 23 H 1.098909 1.798151 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0514174 1.0996395 1.0038235 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 666.5076337086 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= 9.94D-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= -0.000373 0.000000 0.000153 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.581185579 A.U. after 10 cycles NFock= 10 Conv=0.95D-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= 8.41D-02 7.23D-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= 1.99D-02 5.12D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.38D-07 7.45D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.65D-10 1.95D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.49D-13 4.86D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-16 1.41D-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 0.002400937 0.000029085 -0.002237611 2 6 0.011719353 0.000727627 -0.003831765 3 6 0.011688525 -0.000715463 -0.003819243 4 6 0.002390180 -0.000023885 -0.002231057 5 1 -0.001899749 -0.000002783 -0.000289509 6 1 -0.001901468 0.000003479 -0.000288572 7 6 0.007320429 -0.000190370 0.001345011 8 1 -0.000193575 -0.000089991 0.000146852 9 1 0.001067017 0.000046502 0.000931479 10 6 0.007315378 0.000186415 0.001341093 11 1 -0.000191438 0.000089218 0.000146662 12 1 0.001065120 -0.000047676 0.000928083 13 1 0.001177133 -0.000072896 -0.000414918 14 1 0.001180306 0.000073916 -0.000416108 15 6 -0.006798122 -0.000502994 0.003723931 16 1 -0.000574796 -0.000471385 0.000158572 17 6 -0.006807030 0.000506114 0.003728163 18 1 -0.000575285 0.000471829 0.000158975 19 8 -0.009894559 0.000735947 0.001807608 20 8 -0.009904223 -0.000745579 0.001812573 21 6 -0.007451854 -0.000006028 -0.002021272 22 1 -0.000805507 -0.000000743 -0.000419221 23 1 -0.000326769 -0.000000339 -0.000259727 ------------------------------------------------------------------- Cartesian Forces: Max 0.011719353 RMS 0.003483773 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 = 0.000003252 at pt 28 Maximum DWI gradient std dev = 0.007934746 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26489 NET REACTION COORDINATE UP TO THIS POINT = 5.04460 # 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 -0.817198 -0.669568 1.455552 2 6 0 -0.819780 -1.290311 0.077874 3 6 0 -0.819431 1.290286 0.078409 4 6 0 -0.816896 0.668939 1.455821 5 1 0 -0.757867 -1.279256 2.353483 6 1 0 -0.757310 1.278237 2.354001 7 6 0 -2.066786 -0.776333 -0.717877 8 1 0 -2.030601 -1.166998 -1.742882 9 1 0 -2.976747 -1.175079 -0.258842 10 6 0 -2.066737 0.777024 -0.717291 11 1 0 -2.030960 1.168476 -1.742008 12 1 0 -2.976475 1.175465 -0.257551 13 1 0 -0.814346 2.383746 0.113977 14 1 0 -0.815020 -2.383788 0.112943 15 6 0 0.453883 0.776233 -0.695412 16 1 0 0.429617 1.180797 -1.716859 17 6 0 0.453838 -0.776196 -0.695572 18 1 0 0.429723 -1.180553 -1.717106 19 8 0 1.701350 1.150560 -0.099341 20 8 0 1.701241 -1.150619 -0.099401 21 6 0 2.479672 -0.000064 0.169590 22 1 0 3.379642 -0.000086 -0.467049 23 1 0 2.777483 -0.000117 1.227262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511067 0.000000 3 C 2.395319 2.580596 0.000000 4 C 1.338507 2.395288 1.511073 0.000000 5 H 1.086978 2.276478 3.432535 2.145867 0.000000 6 H 2.145866 3.432505 2.276472 1.086978 2.557493 7 C 2.509315 1.566019 2.541826 2.894132 3.376308 8 H 3.456842 2.190079 3.289722 3.882710 4.290998 9 H 2.803272 2.186130 3.293292 3.317443 3.429070 10 C 2.893997 2.541862 1.565998 2.509223 3.920597 11 H 3.882783 3.290070 2.190104 3.456819 4.938138 12 H 3.316827 3.293007 2.186068 2.802855 4.214900 13 H 3.335050 3.674238 1.094050 2.177410 4.293735 14 H 2.177419 1.094050 3.674239 3.335036 2.498656 15 C 2.886630 2.547703 1.576191 2.500839 3.871581 16 H 3.878477 3.299762 2.189770 3.446982 4.902006 17 C 2.500848 1.576273 2.547667 2.886464 3.319344 18 H 3.446980 2.189808 3.299894 3.878420 4.241440 19 O 3.474714 3.513594 2.530899 2.998674 4.238879 20 O 2.998637 2.531103 3.513320 3.474265 3.475687 21 C 3.601567 3.543943 3.543642 3.601293 4.109426 22 H 4.664554 4.426823 4.426601 4.664327 5.168236 23 H 3.663607 3.990738 3.990337 3.663254 3.924701 6 7 8 9 10 6 H 0.000000 7 C 3.920768 0.000000 8 H 4.938106 1.097526 0.000000 9 H 4.215638 1.094413 1.760009 0.000000 10 C 3.376188 1.553357 2.198264 2.202044 0.000000 11 H 4.290864 2.198274 2.335473 2.930280 1.097524 12 H 3.428623 2.202033 2.930532 2.350545 1.094412 13 H 2.498622 3.499526 4.187479 4.180933 2.200237 14 H 4.293728 2.200248 2.530277 2.504449 3.499546 15 C 3.319325 2.960529 3.323551 3.970822 2.520715 16 H 4.241484 3.325710 3.400806 4.390817 2.719182 17 C 3.871366 2.520723 2.724338 3.481200 2.960788 18 H 4.901898 2.719266 2.460496 3.705482 3.326267 19 O 3.475657 4.277189 4.690389 5.226722 3.836648 20 O 4.238277 3.836747 4.077737 4.680767 4.277295 21 C 4.108985 4.696857 5.036054 5.597921 4.696835 22 H 5.167862 5.507181 5.679803 6.467429 5.507228 23 H 3.924091 5.277595 5.770704 6.058069 5.277471 11 12 13 14 15 11 H 0.000000 12 H 1.760016 0.000000 13 H 2.530160 2.504551 0.000000 14 H 4.187831 4.180603 4.767534 0.000000 15 C 2.724639 3.481158 2.201730 3.499897 0.000000 16 H 2.460736 3.705545 2.519224 4.195660 1.098915 17 C 3.324304 3.970881 3.499842 2.201829 1.552429 18 H 3.401987 4.391276 4.195807 2.519174 2.207589 19 O 4.077844 4.680565 2.809801 4.343822 1.432339 20 O 4.691021 5.226538 4.343437 2.810224 2.371474 21 C 5.036417 5.597665 4.066473 4.066982 2.335527 22 H 5.680288 6.467305 4.858990 4.859384 3.035603 23 H 5.770900 6.057614 4.452352 4.453052 3.114243 16 17 18 19 20 16 H 0.000000 17 C 2.207586 0.000000 18 H 2.361350 1.098916 0.000000 19 O 2.057811 2.371532 3.109386 0.000000 20 O 3.109453 1.432350 2.057820 2.301179 0.000000 21 C 3.025863 2.335570 3.025800 1.414936 1.414952 22 H 3.414551 3.035605 3.414406 2.067815 2.067831 23 H 3.946502 3.114308 3.946480 2.059610 2.059608 21 22 23 21 C 0.000000 22 H 1.102386 0.000000 23 H 1.098800 1.798133 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0559498 1.1105687 1.0119262 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 668.3882546003 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= 9.61D-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= -0.000312 0.000000 0.000085 Rot= 1.000000 0.000000 -0.000006 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.583162032 A.U. after 10 cycles NFock= 10 Conv=0.88D-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= 8.38D-02 7.27D-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 5.12D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-04 1.59D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.34D-07 7.27D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.53D-10 1.82D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.42D-13 4.93D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-16 1.51D-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 0.001807213 -0.000090716 -0.001523647 2 6 0.006864286 -0.000305456 -0.001620926 3 6 0.006844711 0.000313692 -0.001612786 4 6 0.001795692 0.000095469 -0.001517822 5 1 -0.001272381 0.000111773 -0.000316546 6 1 -0.001274272 -0.000111444 -0.000315891 7 6 0.005904499 -0.000250678 0.001475294 8 1 0.000037019 -0.000056589 0.000159342 9 1 0.000712065 0.000094522 0.000536669 10 6 0.005899926 0.000246351 0.001470641 11 1 0.000038576 0.000055629 0.000158741 12 1 0.000710362 -0.000095193 0.000533992 13 1 0.000781187 0.000012161 -0.000195178 14 1 0.000783488 -0.000011457 -0.000195909 15 6 -0.003189058 -0.000590998 0.000488605 16 1 -0.000288912 -0.000240861 -0.000024057 17 6 -0.003190346 0.000597372 0.000487635 18 1 -0.000288854 0.000241665 -0.000024177 19 8 -0.008011189 0.000269308 0.002166997 20 8 -0.008020917 -0.000277527 0.002172002 21 6 -0.005767861 -0.000005892 -0.001675825 22 1 -0.000669603 -0.000000726 -0.000389789 23 1 -0.000205633 -0.000000408 -0.000237364 ------------------------------------------------------------------- Cartesian Forces: Max 0.008020917 RMS 0.002370581 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 = 0.000001786 at pt 33 Maximum DWI gradient std dev = 0.011825737 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26437 NET REACTION COORDINATE UP TO THIS POINT = 5.30897 # 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 -0.813462 -0.669464 1.452256 2 6 0 -0.807370 -1.291425 0.075286 3 6 0 -0.807059 1.291416 0.075837 4 6 0 -0.813187 0.668845 1.452536 5 1 0 -0.784621 -1.279410 2.351374 6 1 0 -0.784117 1.278400 2.351913 7 6 0 -2.054751 -0.776864 -0.714471 8 1 0 -2.027294 -1.168122 -1.739485 9 1 0 -2.961954 -1.172748 -0.247999 10 6 0 -2.054712 0.777545 -0.713897 11 1 0 -2.027617 1.169570 -1.738626 12 1 0 -2.961716 1.173119 -0.246777 13 1 0 -0.797384 2.384835 0.110691 14 1 0 -0.798004 -2.384862 0.109642 15 6 0 0.448710 0.775363 -0.696574 16 1 0 0.424806 1.177029 -1.719359 17 6 0 0.448665 -0.775310 -0.696741 18 1 0 0.424920 -1.176757 -1.719616 19 8 0 1.688847 1.150700 -0.095074 20 8 0 1.688720 -1.150772 -0.095126 21 6 0 2.468179 -0.000078 0.165874 22 1 0 3.363002 -0.000105 -0.478130 23 1 0 2.774107 -0.000129 1.220987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510933 0.000000 3 C 2.395751 2.582842 0.000000 4 C 1.338309 2.395728 1.510939 0.000000 5 H 1.086867 2.276234 3.433325 2.145792 0.000000 6 H 2.145791 3.433304 2.276229 1.086867 2.557810 7 C 2.499408 1.563473 2.541477 2.885737 3.356365 8 H 3.450979 2.190162 3.291458 3.877822 4.276885 9 H 2.785710 2.181932 3.289460 3.301588 3.392476 10 C 2.885612 2.541517 1.563451 2.499327 3.903854 11 H 3.877879 3.291774 2.190179 3.450954 4.926524 12 H 3.301033 3.289210 2.181884 2.785343 4.183901 13 H 3.335985 3.676444 1.094017 2.178399 4.295057 14 H 2.178404 1.094017 3.676445 3.335974 2.499513 15 C 2.880638 2.538724 1.562013 2.494475 3.877265 16 H 3.873240 3.291242 2.180207 3.442644 4.905882 17 C 2.494465 1.562058 2.538716 2.880494 3.326577 18 H 3.442631 2.180220 3.291398 3.873204 4.248116 19 O 3.459592 3.496298 2.505705 2.981184 4.243653 20 O 2.981101 2.505851 3.496059 3.459162 3.481282 21 C 3.587760 3.522074 3.521824 3.587523 4.122355 22 H 4.649439 4.400657 4.400491 4.649250 5.181264 23 H 3.656794 3.975809 3.975450 3.656476 3.947009 6 7 8 9 10 6 H 0.000000 7 C 3.904015 0.000000 8 H 4.926510 1.097493 0.000000 9 H 4.184572 1.094229 1.760154 0.000000 10 C 3.356257 1.554410 2.199592 2.200862 0.000000 11 H 4.276757 2.199599 2.337692 2.929404 1.097491 12 H 3.392081 2.200854 2.929630 2.345867 1.094229 13 H 2.499490 3.501172 4.190386 4.179763 2.200954 14 H 4.295051 2.200962 2.531972 2.505955 3.501193 15 C 3.326587 2.945683 3.315930 3.953351 2.503482 16 H 4.248179 3.312960 3.393072 4.376813 2.705282 17 C 3.877082 2.503480 2.715141 3.462896 2.945938 18 H 4.905804 2.705365 2.452309 3.692775 3.313509 19 O 3.481322 4.256017 4.678753 5.201129 3.812665 20 O 4.243088 3.812738 4.063616 4.653238 4.256121 21 C 4.121977 4.672825 5.020358 5.570708 4.672818 22 H 5.180957 5.478254 5.657789 6.436857 5.478317 23 H 3.946465 5.259960 5.760386 6.036170 5.259852 11 12 13 14 15 11 H 0.000000 12 H 1.760161 0.000000 13 H 2.531860 2.506067 0.000000 14 H 4.190708 4.179463 4.769697 0.000000 15 C 2.715413 3.462879 2.189709 3.491605 0.000000 16 H 2.452510 3.692837 2.510304 4.186595 1.099088 17 C 3.316634 3.953422 3.491576 2.189770 1.550674 18 H 3.394193 4.377268 4.186763 2.510228 2.204077 19 O 4.063708 4.653090 2.783302 4.327417 1.428503 20 O 4.679342 5.200964 4.327077 2.783649 2.368410 21 C 5.020695 5.570496 4.044101 4.044540 2.328816 22 H 5.658248 6.436772 4.831507 4.831823 3.023603 23 H 5.760560 6.035768 4.435804 4.436442 3.112218 16 17 18 19 20 16 H 0.000000 17 C 2.204075 0.000000 18 H 2.353786 1.099090 0.000000 19 O 2.058347 2.368453 3.107041 0.000000 20 O 3.107132 1.428512 2.058357 2.301472 0.000000 21 C 3.019115 2.328846 3.019032 1.414122 1.414134 22 H 3.399896 3.023589 3.399724 2.067337 2.067353 23 H 3.943418 3.112276 3.943384 2.057720 2.057716 21 22 23 21 C 0.000000 22 H 1.102475 0.000000 23 H 1.098569 1.798275 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0588652 1.1221320 1.0205871 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 670.2346136750 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= 9.29D-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= -0.000150 0.000000 -0.000054 Rot= 1.000000 0.000000 -0.000003 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.584428459 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=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= 8.37D-02 7.30D-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 5.10D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.60D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.32D-07 7.14D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.45D-10 1.70D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.37D-13 5.02D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 0.001314831 -0.000109233 -0.000786291 2 6 0.003410604 -0.000552308 -0.000595722 3 6 0.003399718 0.000556994 -0.000590874 4 6 0.001304294 0.000112897 -0.000782355 5 1 -0.000627948 0.000142821 -0.000270834 6 1 -0.000629696 -0.000142809 -0.000270643 7 6 0.003801458 -0.000199389 0.001171432 8 1 0.000142285 -0.000008514 0.000111815 9 1 0.000372239 0.000068851 0.000221388 10 6 0.003798883 0.000195129 0.001166457 11 1 0.000143301 0.000007568 0.000111036 12 1 0.000371150 -0.000069112 0.000219540 13 1 0.000415844 0.000034158 -0.000062622 14 1 0.000417307 -0.000033732 -0.000062963 15 6 -0.001217420 -0.000211733 -0.001079522 16 1 -0.000075106 -0.000048550 -0.000100290 17 6 -0.001216185 0.000218863 -0.001083373 18 1 -0.000074793 0.000049560 -0.000100725 19 8 -0.005460038 -0.000070266 0.002341467 20 8 -0.005469078 0.000064783 0.002345336 21 6 -0.003590101 -0.000004948 -0.001333523 22 1 -0.000493455 -0.000000614 -0.000348433 23 1 -0.000038092 -0.000000415 -0.000220300 ------------------------------------------------------------------- Cartesian Forces: Max 0.005469078 RMS 0.001493457 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 = 0.000000758 at pt 26 Maximum DWI gradient std dev = 0.016181766 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26408 NET REACTION COORDINATE UP TO THIS POINT = 5.57305 # 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 -0.808388 -0.669380 1.449165 2 6 0 -0.797642 -1.293149 0.073218 3 6 0 -0.797366 1.293156 0.073785 4 6 0 -0.808154 0.668772 1.449456 5 1 0 -0.801773 -1.278807 2.348808 6 1 0 -0.801345 1.277804 2.349368 7 6 0 -2.043397 -0.777427 -0.710833 8 1 0 -2.020666 -1.167986 -1.736232 9 1 0 -2.950169 -1.170676 -0.241619 10 6 0 -2.043364 0.778090 -0.710280 11 1 0 -2.020945 1.169385 -1.735405 12 1 0 -2.949963 1.171038 -0.240480 13 1 0 -0.783688 2.386516 0.108805 14 1 0 -0.784249 -2.386529 0.107743 15 6 0 0.445457 0.775218 -0.701421 16 1 0 0.424323 1.177185 -1.724379 17 6 0 0.445416 -0.775136 -0.701604 18 1 0 0.424450 -1.176862 -1.724662 19 8 0 1.675270 1.150240 -0.087324 20 8 0 1.675115 -1.150325 -0.087367 21 6 0 2.457583 -0.000096 0.160323 22 1 0 3.343409 -0.000132 -0.496492 23 1 0 2.777816 -0.000149 1.210879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510772 0.000000 3 C 2.396526 2.586305 0.000000 4 C 1.338152 2.396514 1.510776 0.000000 5 H 1.086648 2.275639 3.433765 2.145213 0.000000 6 H 2.145213 3.433755 2.275638 1.086649 2.556611 7 C 2.490484 1.559683 2.540773 2.878223 3.339823 8 H 3.444558 2.187593 3.290872 3.872012 4.264450 9 H 2.774396 2.178875 3.287020 3.291130 3.367137 10 C 2.878114 2.540812 1.559667 2.490413 3.889781 11 H 3.872058 3.291149 2.187608 3.444534 4.915366 12 H 3.290650 3.286808 2.178841 2.774077 4.161836 13 H 3.337016 3.679864 1.094007 2.179126 4.295642 14 H 2.179127 1.094007 3.679865 3.337009 2.499945 15 C 2.878195 2.534463 1.553645 2.491815 3.883105 16 H 3.873081 3.290456 2.177009 3.442486 4.911829 17 C 2.491789 1.553666 2.534475 2.878084 3.333793 18 H 3.442470 2.177017 3.290627 3.873074 4.255252 19 O 3.440984 3.480118 2.481997 2.959881 4.239193 20 O 2.959735 2.482079 3.479904 3.440577 3.476555 21 C 3.574300 3.503722 3.503525 3.574113 4.128919 22 H 4.633670 4.375473 4.375366 4.633532 5.187801 23 H 3.655887 3.968629 3.968318 3.655619 3.967784 6 7 8 9 10 6 H 0.000000 7 C 3.889922 0.000000 8 H 4.915359 1.097496 0.000000 9 H 4.162416 1.094093 1.760071 0.000000 10 C 3.339726 1.555517 2.200069 2.199915 0.000000 11 H 4.264334 2.200075 2.337371 2.927582 1.097495 12 H 3.366789 2.199910 2.927780 2.341714 1.094093 13 H 2.499935 3.502743 4.191510 4.179719 2.201072 14 H 4.295638 2.201075 2.532552 2.508299 3.502763 15 C 3.333829 2.933461 3.305849 3.940583 2.488839 16 H 4.255326 3.307178 3.387910 4.370151 2.697620 17 C 3.882963 2.488831 2.703025 3.449352 2.933703 18 H 4.911789 2.697715 2.445159 3.686123 3.307705 19 O 3.476688 4.234755 4.664012 5.177368 3.788774 20 O 4.238672 3.788813 4.046958 4.627901 4.234843 21 C 4.128626 4.649944 5.001560 5.547576 4.649952 22 H 5.187584 5.446817 5.627978 6.406579 5.446895 23 H 3.967331 5.247974 5.751063 6.024093 5.247884 11 12 13 14 15 11 H 0.000000 12 H 1.760078 0.000000 13 H 2.532453 2.508412 0.000000 14 H 4.191794 4.179457 4.773045 0.000000 15 C 2.703263 3.449350 2.182555 3.487631 0.000000 16 H 2.445306 3.686163 2.506459 4.185376 1.099303 17 C 3.306485 3.940663 3.487621 2.182591 1.550354 18 H 3.388945 4.370593 4.185553 2.506383 2.204105 19 O 4.047041 4.627814 2.759224 4.312311 1.424849 20 O 4.664542 5.177211 4.312012 2.759482 2.365764 21 C 5.001868 5.547409 4.025470 4.025830 2.322147 22 H 5.628408 6.406537 4.805768 4.805991 3.006874 23 H 5.751217 6.023750 4.426629 4.427191 3.114158 16 17 18 19 20 16 H 0.000000 17 C 2.204103 0.000000 18 H 2.354046 1.099305 0.000000 19 O 2.060471 2.365789 3.108187 0.000000 20 O 3.108310 1.424856 2.060486 2.300566 0.000000 21 C 3.012016 2.322159 3.011906 1.413017 1.413023 22 H 3.378586 3.006837 3.378375 2.067236 2.067252 23 H 3.942179 3.114207 3.942129 2.055318 2.055309 21 22 23 21 C 0.000000 22 H 1.102766 0.000000 23 H 1.098278 1.798613 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0604309 1.1332476 1.0290081 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 671.8689769096 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= 8.98D-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= 0.000150 0.000000 -0.000328 Rot= 1.000000 0.000000 -0.000043 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585140866 A.U. after 10 cycles NFock= 10 Conv=0.60D-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= 8.36D-02 7.33D-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 4.95D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.59D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.32D-07 7.05D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.40D-10 1.62D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.34D-13 5.08D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.001020922 -0.000055297 -0.000392173 2 6 0.001201144 -0.000277629 -0.000361357 3 6 0.001195917 0.000279913 -0.000358938 4 6 0.001013557 0.000057397 -0.000390296 5 1 -0.000121721 0.000079820 -0.000155801 6 1 -0.000122931 -0.000080031 -0.000155954 7 6 0.001515467 -0.000080506 0.000477428 8 1 0.000087033 0.000011208 0.000038279 9 1 0.000128424 0.000021997 0.000053592 10 6 0.001515232 0.000077046 0.000473016 11 1 0.000087776 -0.000011980 0.000037613 12 1 0.000127949 -0.000022035 0.000052345 13 1 0.000151865 0.000015176 -0.000028130 14 1 0.000152749 -0.000014929 -0.000028274 15 6 -0.000354843 0.000021804 -0.000924531 16 1 0.000036223 0.000023769 -0.000064486 17 6 -0.000354585 -0.000016225 -0.000928020 18 1 0.000036398 -0.000022974 -0.000064864 19 8 -0.002843378 -0.000205118 0.002217051 20 8 -0.002850444 0.000202726 0.002218462 21 6 -0.001400944 -0.000003359 -0.001159519 22 1 -0.000350530 -0.000000426 -0.000303858 23 1 0.000128720 -0.000000347 -0.000251585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850444 RMS 0.000786081 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 = 0.000000362 at pt 26 Maximum DWI gradient std dev = 0.018830097 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26262 NET REACTION COORDINATE UP TO THIS POINT = 5.83566 # 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 -0.801168 -0.669295 1.445703 2 6 0 -0.792855 -1.294147 0.070085 3 6 0 -0.792610 1.294167 0.070664 4 6 0 -0.800976 0.668697 1.446001 5 1 0 -0.799687 -1.278402 2.345302 6 1 0 -0.799340 1.277400 2.345874 7 6 0 -2.037716 -0.777692 -0.709429 8 1 0 -2.017174 -1.167349 -1.735248 9 1 0 -2.944509 -1.169777 -0.239416 10 6 0 -2.037678 0.778332 -0.708910 11 1 0 -2.017385 1.168679 -1.734471 12 1 0 -2.944325 1.170143 -0.238385 13 1 0 -0.776883 2.387493 0.106036 14 1 0 -0.777381 -2.387492 0.104965 15 6 0 0.444173 0.775567 -0.705797 16 1 0 0.429700 1.179227 -1.728437 17 6 0 0.444128 -0.775449 -0.706001 18 1 0 0.429829 -1.178841 -1.728752 19 8 0 1.663297 1.149218 -0.073883 20 8 0 1.663108 -1.149312 -0.073927 21 6 0 2.452816 -0.000116 0.149525 22 1 0 3.320819 -0.000161 -0.531832 23 1 0 2.801094 -0.000178 1.190917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510904 0.000000 3 C 2.397079 2.588314 0.000000 4 C 1.337993 2.397075 1.510906 0.000000 5 H 1.086412 2.275281 3.433968 2.144747 0.000000 6 H 2.144746 3.433965 2.275282 1.086413 2.555802 7 C 2.487045 1.556935 2.539967 2.875317 3.333888 8 H 3.441682 2.185008 3.289367 3.869180 4.259753 9 H 2.772006 2.177355 3.286007 3.288670 3.360480 10 C 2.875229 2.539998 1.556925 2.486985 3.884712 11 H 3.869217 3.289591 2.185024 3.441662 4.910758 12 H 3.288283 3.285833 2.177331 2.771740 4.155753 13 H 3.337551 3.681850 1.094011 2.179529 4.295767 14 H 2.179528 1.094011 3.681850 3.337548 2.499938 15 C 2.875318 2.532972 1.549667 2.488384 3.882677 16 H 3.873917 3.293464 2.178076 3.442712 4.913928 17 C 2.488345 1.549673 2.532990 2.875232 3.333240 18 H 3.442695 2.178088 3.293633 3.873931 4.256705 19 O 3.419023 3.467484 2.464423 2.934892 4.220436 20 O 2.934680 2.464442 3.467282 3.418633 3.454662 21 C 3.565991 3.495026 3.494879 3.565856 4.127254 22 H 4.620515 4.354196 4.354145 4.620433 5.185592 23 H 3.672727 3.980840 3.980578 3.672516 3.991501 6 7 8 9 10 6 H 0.000000 7 C 3.884824 0.000000 8 H 4.910751 1.097524 0.000000 9 H 4.156218 1.094037 1.759964 0.000000 10 C 3.333805 1.556025 2.199879 2.199523 0.000000 11 H 4.259656 2.199883 2.336029 2.926282 1.097523 12 H 3.360187 2.199519 2.926445 2.339921 1.094037 13 H 2.499937 3.503295 4.191127 4.179965 2.200713 14 H 4.295765 2.200713 2.532236 2.509556 3.503311 15 C 3.333296 2.927866 3.300443 3.935104 2.481855 16 H 4.256782 3.309993 3.390230 4.372676 2.699649 17 C 3.882570 2.481847 2.696468 3.443263 2.928072 18 H 4.913915 2.699762 2.447038 3.688409 3.310468 19 O 3.454886 4.220711 4.655371 5.161106 3.773332 20 O 4.219955 3.773336 4.037919 4.610634 4.220763 21 C 4.127048 4.637597 4.989550 5.536290 4.637611 22 H 5.185467 5.417563 5.595061 6.380270 5.417647 23 H 3.991148 5.256417 5.756773 6.035376 5.256342 11 12 13 14 15 11 H 0.000000 12 H 1.759970 0.000000 13 H 2.532156 2.509655 0.000000 14 H 4.191359 4.179749 4.774985 0.000000 15 C 2.696660 3.443266 2.179072 3.486327 0.000000 16 H 2.447115 3.688412 2.506200 4.188066 1.099520 17 C 3.300974 3.935175 3.486326 2.179090 1.551016 18 H 3.391127 4.373080 4.188238 2.506134 2.205981 19 O 4.037988 4.610604 2.742293 4.300839 1.423093 20 O 4.655805 5.160945 4.300574 2.742459 2.364365 21 C 4.989812 5.536164 4.016656 4.016930 2.316875 22 H 5.595440 6.380262 4.785283 4.785405 2.984478 23 H 5.756896 6.035096 4.436199 4.436670 3.123200 16 17 18 19 20 16 H 0.000000 17 C 2.205979 0.000000 18 H 2.358069 1.099522 0.000000 19 O 2.064028 2.364379 3.111253 0.000000 20 O 3.111398 1.423097 2.064048 2.298531 0.000000 21 C 3.001766 2.316872 3.001632 1.412169 1.412169 22 H 3.343859 2.984419 3.343610 2.068374 2.068389 23 H 3.941717 3.123240 3.941651 2.053147 2.053132 21 22 23 21 C 0.000000 22 H 1.103484 0.000000 23 H 1.098086 1.799438 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0627928 1.1409931 1.0347264 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 672.9661407156 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= 8.75D-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= 0.000550 0.000000 -0.000823 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= 0.02 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585504985 A.U. after 10 cycles NFock= 10 Conv=0.42D-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= 8.36D-02 7.33D-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= 1.93D-02 4.93D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.32D-07 7.04D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.38D-10 1.60D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.34D-13 5.09D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.000660015 0.000010899 -0.000337378 2 6 0.000144832 -0.000051803 -0.000337314 3 6 0.000142908 0.000052755 -0.000336613 4 6 0.000656730 -0.000010019 -0.000336961 5 1 0.000083448 0.000004735 -0.000035575 6 1 0.000082927 -0.000004824 -0.000035623 7 6 0.000165139 -0.000007511 -0.000024927 8 1 -0.000000417 0.000003521 -0.000002889 9 1 0.000017223 0.000003398 0.000006118 10 6 0.000166135 0.000005327 -0.000028325 11 1 0.000000188 -0.000004081 -0.000003366 12 1 0.000017072 -0.000003318 0.000005243 13 1 0.000020704 0.000002269 -0.000027951 14 1 0.000021161 -0.000002157 -0.000028000 15 6 0.000017603 0.000055309 -0.000208215 16 1 0.000079725 0.000012105 0.000005228 17 6 0.000017062 -0.000052123 -0.000210009 18 1 0.000079723 -0.000011698 0.000005050 19 8 -0.001091663 -0.000273117 0.001949562 20 8 -0.001095156 0.000272483 0.001948186 21 6 0.000032964 -0.000001728 -0.001297492 22 1 -0.000412177 -0.000000171 -0.000211088 23 1 0.000193855 -0.000000250 -0.000457662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949562 RMS 0.000447756 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 = 0.000000378 at pt 14 Maximum DWI gradient std dev = 0.049233263 at pt 15 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 = 0.25551 NET REACTION COORDINATE UP TO THIS POINT = 6.09117 # 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 -0.796248 -0.669221 1.442537 2 6 0 -0.792512 -1.294400 0.066881 3 6 0 -0.792282 1.294428 0.067462 4 6 0 -0.796080 0.668630 1.442837 5 1 0 -0.789463 -1.278262 2.342106 6 1 0 -0.789159 1.277264 2.342680 7 6 0 -2.037532 -0.777689 -0.710476 8 1 0 -2.018399 -1.167187 -1.736402 9 1 0 -2.943905 -1.169571 -0.239476 10 6 0 -2.037483 0.778311 -0.709989 11 1 0 -2.018543 1.168456 -1.735672 12 1 0 -2.943728 1.169951 -0.238541 13 1 0 -0.776434 2.387761 0.102970 14 1 0 -0.776891 -2.387752 0.101898 15 6 0 0.444773 0.775960 -0.706310 16 1 0 0.438077 1.180446 -1.728870 17 6 0 0.444721 -0.775818 -0.706528 18 1 0 0.438195 -1.180019 -1.729204 19 8 0 1.656233 1.147927 -0.058878 20 8 0 1.656026 -1.148025 -0.058939 21 6 0 2.455113 -0.000129 0.133309 22 1 0 3.298174 -0.000173 -0.579876 23 1 0 2.840421 -0.000204 1.161343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511057 0.000000 3 C 2.397241 2.588828 0.000000 4 C 1.337851 2.397239 1.511057 0.000000 5 H 1.086371 2.275284 3.434057 2.144555 0.000000 6 H 2.144554 3.434055 2.275285 1.086371 2.555525 7 C 2.487573 1.556069 2.539587 2.875726 3.335642 8 H 3.441987 2.184219 3.288896 3.869347 4.261085 9 H 2.773437 2.176678 3.285572 3.289728 3.364224 10 C 2.875653 2.539609 1.556063 2.487523 3.886172 11 H 3.869376 3.289074 2.184233 3.441970 4.911755 12 H 3.289414 3.285428 2.176661 2.773220 4.158647 13 H 3.337659 3.682373 1.094024 2.179688 4.295768 14 H 2.179687 1.094024 3.682373 3.337657 2.499932 15 C 2.871624 2.532803 1.548495 2.483962 3.877629 16 H 3.873325 3.296049 2.180272 3.441631 4.911715 17 C 2.483917 1.548495 2.532815 2.871547 3.327135 18 H 3.441613 2.180285 3.296205 3.873342 4.253511 19 O 3.401607 3.460799 2.456145 2.915255 4.199112 20 O 2.915018 2.456135 3.460602 3.401234 3.429635 21 C 3.568348 3.496658 3.496539 3.568242 4.127915 22 H 4.615416 4.339013 4.338994 4.615363 5.184618 23 H 3.708371 4.008865 4.008638 3.708196 4.025381 6 7 8 9 10 6 H 0.000000 7 C 3.886262 0.000000 8 H 4.911749 1.097542 0.000000 9 H 4.159022 1.094041 1.759930 0.000000 10 C 3.335574 1.556000 2.199739 2.199370 0.000000 11 H 4.261007 2.199742 2.335643 2.925964 1.097541 12 H 3.363984 2.199367 2.926096 2.339522 1.094041 13 H 2.499934 3.503160 4.190873 4.179690 2.200335 14 H 4.295765 2.200335 2.531890 2.509273 3.503171 15 C 3.327196 2.928426 3.302140 3.935246 2.482260 16 H 4.253587 3.316634 3.397899 4.379347 2.707071 17 C 3.877535 2.482257 2.698291 3.443250 2.928595 18 H 4.911708 2.707194 2.456638 3.695673 3.317052 19 O 3.429891 4.216216 4.655831 5.154094 3.768833 20 O 4.198659 3.768823 4.039264 4.603524 4.216236 21 C 4.127754 4.636856 4.986998 5.536782 4.636867 22 H 5.184542 5.393639 5.564658 6.359789 5.393719 23 H 4.025089 5.282293 5.776410 6.065323 5.282227 11 12 13 14 15 11 H 0.000000 12 H 1.759935 0.000000 13 H 2.531826 2.509353 0.000000 14 H 4.191059 4.179514 4.775513 0.000000 15 C 2.698437 3.443251 2.178114 3.486365 0.000000 16 H 2.456659 3.695646 2.507645 4.190454 1.099674 17 C 3.302576 3.935304 3.486364 2.178123 1.551778 18 H 3.398667 4.379708 4.190612 2.507586 2.207308 19 O 4.039312 4.603521 2.735188 4.294993 1.423082 20 O 4.656176 5.153932 4.294748 2.735302 2.363883 21 C 4.987211 5.536682 4.018188 4.018405 2.312735 22 H 5.564983 6.359799 4.771890 4.771950 2.959775 23 H 5.776503 6.065091 4.461409 4.461811 3.135234 16 17 18 19 20 16 H 0.000000 17 C 2.207305 0.000000 18 H 2.360465 1.099676 0.000000 19 O 2.067325 2.363896 3.113348 0.000000 20 O 3.113494 1.423085 2.067346 2.295952 0.000000 21 C 2.988294 2.312724 2.988152 1.411799 1.411795 22 H 3.300636 2.959706 3.300374 2.070155 2.070166 23 H 3.939355 3.135266 3.939278 2.051693 2.051675 21 22 23 21 C 0.000000 22 H 1.104258 0.000000 23 H 1.097869 1.800383 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662274 1.1438289 1.0364541 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 673.4098388745 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= 8.66D-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= 0.000625 0.000000 -0.001110 Rot= 1.000000 0.000000 -0.000304 0.000000 Ang= 0.03 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.585784097 A.U. after 10 cycles NFock= 10 Conv=0.39D-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= 8.35D-02 7.81D-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 5.36D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.33D-07 7.05D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.39D-10 1.59D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.34D-13 5.05D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-16 1.78D-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 0.000277460 0.000007324 -0.000244778 2 6 -0.000033169 -0.000014638 -0.000256369 3 6 -0.000034107 0.000015151 -0.000256449 4 6 0.000276007 -0.000006729 -0.000244867 5 1 0.000066592 0.000004948 -0.000030215 6 1 0.000066372 -0.000004861 -0.000030180 7 6 -0.000043059 0.000002824 -0.000143800 8 1 -0.000012262 0.000000473 -0.000011869 9 1 -0.000000213 0.000000834 -0.000005492 10 6 -0.000042063 -0.000004158 -0.000146368 11 1 -0.000011801 -0.000000869 -0.000012231 12 1 -0.000000287 -0.000000708 -0.000006117 13 1 -0.000004745 0.000001352 -0.000021265 14 1 -0.000004507 -0.000001310 -0.000021251 15 6 0.000105983 0.000057777 0.000089140 16 1 0.000083505 0.000005476 0.000031088 17 6 0.000105421 -0.000056074 0.000088185 18 1 0.000083409 -0.000005268 0.000030963 19 8 -0.000479440 -0.000342063 0.001786927 20 8 -0.000480616 0.000341410 0.001784136 21 6 0.000476102 -0.000000771 -0.001577398 22 1 -0.000562933 0.000000032 -0.000115713 23 1 0.000168350 -0.000000150 -0.000686079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786927 RMS 0.000401821 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 = 0.000000768 at pt 17 Maximum DWI gradient std dev = 0.099604734 at pt 18 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 = 0.26315 NET REACTION COORDINATE UP TO THIS POINT = 6.35432 # 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 -0.794752 -0.669152 1.440303 2 6 0 -0.793013 -1.294581 0.064638 3 6 0 -0.792792 1.294613 0.065216 4 6 0 -0.794596 0.668568 1.440602 5 1 0 -0.783671 -1.278138 2.339812 6 1 0 -0.783389 1.277148 2.340383 7 6 0 -2.037810 -0.777660 -0.712327 8 1 0 -2.019219 -1.167171 -1.738267 9 1 0 -2.944002 -1.169475 -0.240898 10 6 0 -2.037752 0.778270 -0.711864 11 1 0 -2.019312 1.168393 -1.737574 12 1 0 -2.943829 1.169870 -0.240035 13 1 0 -0.777318 2.387962 0.100856 14 1 0 -0.777751 -2.387949 0.099789 15 6 0 0.445990 0.776387 -0.704744 16 1 0 0.446357 1.181213 -1.727325 17 6 0 0.445933 -0.776231 -0.704971 18 1 0 0.446458 -1.180761 -1.727670 19 8 0 1.651699 1.146394 -0.044690 20 8 0 1.651488 -1.146497 -0.044778 21 6 0 2.459610 -0.000136 0.113634 22 1 0 3.273709 -0.000171 -0.633291 23 1 0 2.884867 -0.000225 1.125363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511165 0.000000 3 C 2.397340 2.589194 0.000000 4 C 1.337720 2.397338 1.511165 0.000000 5 H 1.086325 2.275252 3.434081 2.144379 0.000000 6 H 2.144378 3.434079 2.275253 1.086325 2.555286 7 C 2.488129 1.555764 2.539480 2.876153 3.337498 8 H 3.442477 2.184097 3.288929 3.869734 4.262583 9 H 2.774173 2.176179 3.285292 3.290257 3.367328 10 C 2.876092 2.539497 1.555760 2.488088 3.887706 11 H 3.869757 3.289076 2.184110 3.442463 4.912982 12 H 3.289995 3.285171 2.176166 2.773994 4.161085 13 H 3.337720 3.682755 1.094040 2.179801 4.295725 14 H 2.179800 1.094040 3.682755 3.337717 2.499883 15 C 2.868842 2.532980 1.547894 2.480561 3.873301 16 H 3.872734 3.297988 2.182098 3.440716 4.909478 17 C 2.480517 1.547893 2.532987 2.868769 3.321827 18 H 3.440698 2.182112 3.298129 3.872748 4.250542 19 O 3.389179 3.456433 2.451445 2.901512 4.182730 20 O 2.901278 2.451426 3.456244 3.388826 3.410806 21 C 3.577500 3.501078 3.500977 3.577411 4.136186 22 H 4.615160 4.324446 4.324443 4.615122 5.189882 23 H 3.753165 4.040705 4.040506 3.753014 4.070150 6 7 8 9 10 6 H 0.000000 7 C 3.887781 0.000000 8 H 4.912978 1.097551 0.000000 9 H 4.161397 1.094051 1.759926 0.000000 10 C 3.337442 1.555930 2.199679 2.199275 0.000000 11 H 4.262518 2.199681 2.335565 2.925871 1.097550 12 H 3.367130 2.199273 2.925980 2.339345 1.094051 13 H 2.499885 3.503038 4.190903 4.179316 2.200072 14 H 4.295722 2.200071 2.531797 2.508663 3.503046 15 C 3.321887 2.929912 3.304973 3.936188 2.483753 16 H 4.250615 3.322422 3.405010 4.385172 2.713728 17 C 3.873213 2.483755 2.701391 3.444077 2.930054 18 H 4.909470 2.713853 2.465737 3.702139 3.322794 19 O 3.411060 4.214285 4.657942 5.149972 3.767318 20 O 4.182305 3.767305 4.042577 4.599731 4.214288 21 C 4.136051 4.638270 4.985120 5.540043 4.638279 22 H 5.189830 5.368703 5.531542 6.338863 5.368777 23 H 4.069898 5.311710 5.797603 6.099962 5.311651 11 12 13 14 15 11 H 0.000000 12 H 1.759930 0.000000 13 H 2.531743 2.508730 0.000000 14 H 4.191056 4.179168 4.775912 0.000000 15 C 2.701503 3.444075 2.177762 3.486810 0.000000 16 H 2.465724 3.702096 2.509157 4.192338 1.099798 17 C 3.305339 3.936237 3.486807 2.177769 1.552618 18 H 3.405678 4.385495 4.192484 2.509103 2.208349 19 O 4.042606 4.599738 2.731813 4.291233 1.423485 20 O 4.658224 5.149817 4.291004 2.731905 2.363528 21 C 4.985296 5.539959 4.022547 4.022729 2.308116 22 H 5.531823 6.338882 4.759514 4.759540 2.933282 23 H 5.797676 6.099765 4.490507 4.490857 3.146512 16 17 18 19 20 16 H 0.000000 17 C 2.208347 0.000000 18 H 2.361974 1.099800 0.000000 19 O 2.070102 2.363541 3.114591 0.000000 20 O 3.114729 1.423487 2.070120 2.292891 0.000000 21 C 2.972861 2.308102 2.972719 1.411495 1.411489 22 H 3.253690 2.933211 3.253430 2.071709 2.071717 23 H 3.934457 3.146539 3.934375 2.050479 2.050462 21 22 23 21 C 0.000000 22 H 1.104832 0.000000 23 H 1.097469 1.801127 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0694748 1.1448422 1.0368285 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 673.6351366930 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= 8.60D-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= 0.000523 0.000000 -0.001207 Rot= 1.000000 0.000000 -0.000323 0.000000 Ang= 0.04 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.586064358 A.U. after 10 cycles NFock= 10 Conv=0.50D-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= 8.35D-02 8.74D-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= 1.91D-02 5.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.34D-07 6.95D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.40D-10 1.58D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-13 5.01D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-16 1.81D-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 0.000007697 0.000005655 -0.000157717 2 6 -0.000052582 -0.000015610 -0.000165636 3 6 -0.000053237 0.000015994 -0.000166097 4 6 0.000006814 -0.000005002 -0.000157920 5 1 0.000025544 0.000003737 -0.000019475 6 1 0.000025416 -0.000003603 -0.000019468 7 6 -0.000006176 0.000002100 -0.000192497 8 1 -0.000001193 -0.000000102 -0.000016112 9 1 -0.000000794 0.000000600 -0.000016058 10 6 -0.000005454 -0.000003020 -0.000194519 11 1 -0.000000856 -0.000000195 -0.000016377 12 1 -0.000000834 -0.000000486 -0.000016523 13 1 -0.000007981 0.000001445 -0.000013073 14 1 -0.000007830 -0.000001393 -0.000013026 15 6 0.000121418 0.000055254 0.000230222 16 1 0.000077834 0.000004809 0.000038227 17 6 0.000120946 -0.000054268 0.000229557 18 1 0.000077695 -0.000004680 0.000038109 19 8 -0.000210064 -0.000381507 0.001640306 20 8 -0.000210184 0.000380550 0.001636966 21 6 0.000597016 -0.000000338 -0.001784729 22 1 -0.000638316 0.000000135 -0.000063790 23 1 0.000135120 -0.000000076 -0.000800369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784729 RMS 0.000393917 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 = 0.000000972 at pt 12 Maximum DWI gradient std dev = 0.113335202 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 = 0.26483 NET REACTION COORDINATE UP TO THIS POINT = 6.61916 # 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 -0.795716 -0.669089 1.438990 2 6 0 -0.793605 -1.294812 0.063369 3 6 0 -0.793390 1.294848 0.063942 4 6 0 -0.795568 0.668514 1.439286 5 1 0 -0.782572 -1.278003 2.338468 6 1 0 -0.782305 1.277026 2.339034 7 6 0 -2.037499 -0.777647 -0.714638 8 1 0 -2.018407 -1.167180 -1.740564 9 1 0 -2.943968 -1.169389 -0.243665 10 6 0 -2.037434 0.778249 -0.714195 11 1 0 -2.018463 1.168366 -1.739901 12 1 0 -2.943797 1.169796 -0.242857 13 1 0 -0.778431 2.388213 0.099754 14 1 0 -0.778846 -2.388196 0.098696 15 6 0 0.447356 0.776856 -0.701955 16 1 0 0.453902 1.181776 -1.724597 17 6 0 0.447296 -0.776691 -0.702189 18 1 0 0.453984 -1.181307 -1.724952 19 8 0 1.648670 1.144673 -0.031700 20 8 0 1.648462 -1.144782 -0.031817 21 6 0 2.464477 -0.000139 0.092076 22 1 0 3.247198 -0.000162 -0.688290 23 1 0 2.930010 -0.000242 1.085366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511247 0.000000 3 C 2.397459 2.589659 0.000000 4 C 1.337603 2.397456 1.511248 0.000000 5 H 1.086282 2.275187 3.434115 2.144207 0.000000 6 H 2.144206 3.434112 2.275188 1.086283 2.555029 7 C 2.488357 1.555644 2.539533 2.876310 3.338660 8 H 3.442765 2.184172 3.289147 3.869955 4.263575 9 H 2.774277 2.175790 3.285129 3.290262 3.369100 10 C 2.876257 2.539546 1.555641 2.488323 3.888650 11 H 3.869974 3.289271 2.184182 3.442754 4.913781 12 H 3.290039 3.285025 2.175779 2.774126 4.162433 13 H 3.337806 3.683236 1.094054 2.179910 4.295695 14 H 2.179909 1.094054 3.683236 3.337804 2.499824 15 C 2.866990 2.533281 1.547374 2.478207 3.870315 16 H 3.872406 3.299482 2.183437 3.440170 4.907940 17 C 2.478165 1.547372 2.533284 2.866921 3.318053 18 H 3.440152 2.183450 3.299610 3.872417 4.248506 19 O 3.380486 3.453235 2.448542 2.892202 4.171090 20 O 2.891983 2.448522 3.453057 3.380158 3.397929 21 C 3.590338 3.506008 3.505920 3.590260 4.150004 22 H 4.617135 4.309199 4.309206 4.617106 5.199345 23 H 3.801768 4.072554 4.072379 3.801635 4.121432 6 7 8 9 10 6 H 0.000000 7 C 3.888715 0.000000 8 H 4.913777 1.097554 0.000000 9 H 4.162699 1.094058 1.759937 0.000000 10 C 3.338613 1.555895 2.199656 2.199203 0.000000 11 H 4.263520 2.199657 2.335546 2.925813 1.097554 12 H 3.368933 2.199201 2.925907 2.339185 1.094058 13 H 2.499825 3.503021 4.191077 4.178998 2.199907 14 H 4.295693 2.199906 2.531851 2.508077 3.503028 15 C 3.318109 2.931065 3.307260 3.936874 2.484821 16 H 4.248573 3.326625 3.410301 4.389380 2.718548 17 C 3.870233 2.484826 2.703774 3.444579 2.931188 18 H 4.907931 2.718670 2.472481 3.706809 3.326959 19 O 3.398167 4.213023 4.659650 5.147051 3.766621 20 O 4.170697 3.766609 4.045522 4.597379 4.213017 21 C 4.149886 4.639298 4.981646 5.543567 4.639306 22 H 5.199307 5.341647 5.495071 6.316274 5.341716 23 H 4.121211 5.340461 5.816739 6.134887 5.340409 11 12 13 14 15 11 H 0.000000 12 H 1.759940 0.000000 13 H 2.531805 2.508134 0.000000 14 H 4.191207 4.178872 4.776409 0.000000 15 C 2.703863 3.444575 2.177559 3.487429 0.000000 16 H 2.472448 3.706759 2.510457 4.193896 1.099909 17 C 3.307576 3.936916 3.487425 2.177564 1.553547 18 H 3.410892 4.389671 4.194028 2.510407 2.209291 19 O 4.045538 4.597388 2.730292 4.288473 1.423969 20 O 4.659886 5.146907 4.288260 2.730373 2.363140 21 C 4.981796 5.543497 4.027497 4.027654 2.302820 22 H 5.495318 6.316299 4.746687 4.746692 2.905694 23 H 5.816800 6.134719 4.519810 4.520117 3.156259 16 17 18 19 20 16 H 0.000000 17 C 2.209288 0.000000 18 H 2.363083 1.099911 0.000000 19 O 2.072378 2.363154 3.115214 0.000000 20 O 3.115341 1.423970 2.072394 2.289455 0.000000 21 C 2.956287 2.302804 2.956151 1.411189 1.411183 22 H 3.205216 2.905623 3.204967 2.072932 2.072937 23 H 3.927362 3.156279 3.927277 2.049512 2.049496 21 22 23 21 C 0.000000 22 H 1.105271 0.000000 23 H 1.096971 1.801795 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0721470 1.1451028 1.0367669 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 673.7750671863 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= 8.57D-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= 0.000419 0.000000 -0.001238 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= 0.04 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.586344217 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= 8.35D-02 9.26D-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= 1.90D-02 6.40D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.34D-07 6.77D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.41D-10 1.55D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-13 4.99D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.84D-16 1.84D-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 -0.000172720 0.000005599 -0.000083768 2 6 -0.000054387 -0.000019395 -0.000084104 3 6 -0.000054939 0.000019723 -0.000084676 4 6 -0.000173400 -0.000004798 -0.000084043 5 1 -0.000005405 0.000001631 -0.000008577 6 1 -0.000005499 -0.000001503 -0.000008603 7 6 0.000052305 0.000000513 -0.000225640 8 1 0.000011635 -0.000000253 -0.000018818 9 1 0.000000487 0.000000584 -0.000025751 10 6 0.000052791 -0.000001216 -0.000227275 11 1 0.000011878 0.000000009 -0.000019014 12 1 0.000000470 -0.000000503 -0.000026120 13 1 -0.000008650 0.000001737 -0.000005797 14 1 -0.000008537 -0.000001698 -0.000005726 15 6 0.000117878 0.000052786 0.000321604 16 1 0.000069461 0.000004526 0.000041391 17 6 0.000117485 -0.000052148 0.000321033 18 1 0.000069305 -0.000004436 0.000041278 19 8 -0.000032090 -0.000392326 0.001451931 20 8 -0.000031737 0.000391136 0.001448428 21 6 0.000606128 -0.000000114 -0.001864044 22 1 -0.000654346 0.000000177 -0.000018914 23 1 0.000091886 -0.000000032 -0.000834795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864044 RMS 0.000379732 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= -0.0001036994 Current lowest Hessian eigenvalue = 0.0001552032 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001036 at pt 12 Maximum DWI gradient std dev = 0.121811182 at pt 47 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 = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 6.88436 # 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 -0.798457 -0.669032 1.438458 2 6 0 -0.794216 -1.295101 0.062935 3 6 0 -0.794007 1.295140 0.063502 4 6 0 -0.798317 0.668467 1.438750 5 1 0 -0.785000 -1.277858 2.337951 6 1 0 -0.784745 1.276895 2.338510 7 6 0 -2.036545 -0.777648 -0.717360 8 1 0 -2.015929 -1.167197 -1.743252 9 1 0 -2.943754 -1.169302 -0.247732 10 6 0 -2.036476 0.778243 -0.716934 11 1 0 -2.015956 1.168352 -1.742615 12 1 0 -2.943587 1.169718 -0.246969 13 1 0 -0.779656 2.388521 0.099522 14 1 0 -0.780057 -2.388499 0.098475 15 6 0 0.448736 0.777364 -0.698223 16 1 0 0.460668 1.182177 -1.720969 17 6 0 0.448672 -0.777194 -0.698463 18 1 0 0.460730 -1.181695 -1.721332 19 8 0 1.646810 1.142824 -0.019886 20 8 0 1.646606 -1.142942 -0.020034 21 6 0 2.469167 -0.000142 0.069429 22 1 0 3.218872 -0.000149 -0.743202 23 1 0 2.974263 -0.000257 1.042598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511305 0.000000 3 C 2.397603 2.590242 0.000000 4 C 1.337499 2.397599 1.511306 0.000000 5 H 1.086249 2.275100 3.434169 2.144043 0.000000 6 H 2.144042 3.434166 2.275101 1.086249 2.554753 7 C 2.488415 1.555635 2.539704 2.876329 3.339386 8 H 3.442918 2.184320 3.289461 3.870062 4.264229 9 H 2.774131 2.175512 3.285081 3.290063 3.370127 10 C 2.876284 2.539716 1.555632 2.488386 3.889224 11 H 3.870079 3.289569 2.184328 3.442908 4.914287 12 H 3.289871 3.284992 2.175504 2.774002 4.163164 13 H 3.337923 3.683832 1.094067 2.180015 4.295686 14 H 2.180014 1.094067 3.683832 3.337921 2.499761 15 C 2.865826 2.533654 1.546845 2.476621 3.868384 16 H 3.872254 3.300599 2.184332 3.439879 4.906963 17 C 2.476582 1.546843 2.533655 2.865762 3.315482 18 H 3.439862 2.184344 3.300714 3.872262 4.247219 19 O 3.374747 3.450934 2.446986 2.886395 4.163267 20 O 2.886195 2.446968 3.450771 3.374448 3.389838 21 C 3.605416 3.510930 3.510854 3.605347 4.167536 22 H 4.620172 4.293208 4.293221 4.620149 5.211242 23 H 3.851932 4.103388 4.103235 3.851816 4.176393 6 7 8 9 10 6 H 0.000000 7 C 3.889279 0.000000 8 H 4.914284 1.097556 0.000000 9 H 4.163394 1.094062 1.759956 0.000000 10 C 3.339345 1.555891 2.199656 2.199144 0.000000 11 H 4.264182 2.199657 2.335549 2.925767 1.097555 12 H 3.369984 2.199142 2.925847 2.339021 1.094062 13 H 2.499761 3.503097 4.191338 4.178757 2.199817 14 H 4.295684 2.199816 2.531979 2.507566 3.503104 15 C 3.315533 2.931732 3.308773 3.937187 2.485282 16 H 4.247281 3.329297 3.413735 4.392035 2.721576 17 C 3.868307 2.485289 2.705170 3.444628 2.931839 18 H 4.906954 2.721691 2.476799 3.709739 3.329596 19 O 3.390054 4.212100 4.660670 5.145009 3.766349 20 O 4.162909 3.766339 4.047744 4.596080 4.212091 21 C 4.167433 4.639503 4.976335 5.546822 4.639511 22 H 5.211214 5.312682 5.455754 6.292088 5.312746 23 H 4.176200 5.367493 5.833071 6.168836 5.367449 11 12 13 14 15 11 H 0.000000 12 H 1.759959 0.000000 13 H 2.531940 2.507615 0.000000 14 H 4.191450 4.178649 4.777020 0.000000 15 C 2.705242 3.444623 2.177423 3.488173 0.000000 16 H 2.476758 3.709688 2.511545 4.195176 1.100011 17 C 3.309047 3.937224 3.488168 2.177427 1.554557 18 H 3.414258 4.392296 4.195296 2.511498 2.210160 19 O 4.047753 4.596089 2.730156 4.286483 1.424459 20 O 4.660872 5.144878 4.286288 2.730229 2.362711 21 C 4.976465 5.546763 4.032550 4.032685 2.296942 22 H 5.455974 6.292118 4.733303 4.733294 2.877534 23 H 5.833124 6.168693 4.548357 4.548624 3.164401 16 17 18 19 20 16 H 0.000000 17 C 2.210158 0.000000 18 H 2.363872 1.100013 0.000000 19 O 2.074166 2.362725 3.115300 0.000000 20 O 3.115414 1.424459 2.074179 2.285766 0.000000 21 C 2.938957 2.296925 2.938828 1.410893 1.410887 22 H 3.156202 2.877466 3.155968 2.073875 2.073878 23 H 3.918368 3.164416 3.918283 2.048814 2.048801 21 22 23 21 C 0.000000 22 H 1.105635 0.000000 23 H 1.096440 1.802475 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0742039 1.1449122 1.0365049 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 673.8631276096 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= 8.55D-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= 0.000329 0.000000 -0.001246 Rot= 1.000000 0.000000 -0.000299 0.000000 Ang= 0.03 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= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 9015142 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.586610802 A.U. after 10 cycles NFock= 10 Conv=0.41D-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= 8.35D-02 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= 1.89D-02 6.47D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.47D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-07 6.66D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.42D-10 1.54D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-13 4.97D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-16 1.87D-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 -0.000289129 0.000004709 -0.000019001 2 6 -0.000052762 -0.000021711 -0.000013270 3 6 -0.000053264 0.000022010 -0.000013880 4 6 -0.000289710 -0.000003828 -0.000019298 5 1 -0.000027232 0.000000862 -0.000001451 6 1 -0.000027312 -0.000000737 -0.000001490 7 6 0.000100646 -0.000001149 -0.000241775 8 1 0.000022233 -0.000000197 -0.000019476 9 1 0.000002123 0.000000685 -0.000033117 10 6 0.000100964 0.000000562 -0.000243133 11 1 0.000022412 -0.000000011 -0.000019626 12 1 0.000002118 -0.000000629 -0.000033419 13 1 -0.000008660 0.000001902 0.000000325 14 1 -0.000008565 -0.000001871 0.000000408 15 6 0.000103543 0.000048660 0.000374018 16 1 0.000058635 0.000003716 0.000042166 17 6 0.000103202 -0.000048213 0.000373479 18 1 0.000058475 -0.000003645 0.000042055 19 8 0.000110926 -0.000378007 0.001199706 20 8 0.000111452 0.000376676 0.001196258 21 6 0.000558934 0.000000022 -0.001789298 22 1 -0.000635352 0.000000194 0.000039323 23 1 0.000036322 0.000000000 -0.000819503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789298 RMS 0.000349048 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 = 0.000001003 at pt 24 Maximum DWI gradient std dev = 0.130174697 at pt 47 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.14969 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802711 -0.668981 1.438657 2 6 0 -0.794850 -1.295445 0.063291 3 6 0 -0.794648 1.295488 0.063850 4 6 0 -0.802577 0.668428 1.438945 5 1 0 -0.790460 -1.277703 2.338207 6 1 0 -0.790217 1.276757 2.338759 7 6 0 -2.034951 -0.777662 -0.720492 8 1 0 -2.011768 -1.167221 -1.746324 9 1 0 -2.943371 -1.169213 -0.253122 10 6 0 -2.034878 0.778250 -0.720082 11 1 0 -2.011772 1.168348 -1.745711 12 1 0 -2.943207 1.169638 -0.252401 13 1 0 -0.780985 2.388881 0.100111 14 1 0 -0.781372 -2.388856 0.099076 15 6 0 0.450068 0.777903 -0.693648 16 1 0 0.466576 1.182402 -1.716556 17 6 0 0.450000 -0.777728 -0.693894 18 1 0 0.466616 -1.181907 -1.716928 19 8 0 1.646010 1.140911 -0.009290 20 8 0 1.645814 -1.141038 -0.009471 21 6 0 2.473525 -0.000143 0.046103 22 1 0 3.189080 -0.000132 -0.797156 23 1 0 3.016955 -0.000271 0.997784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511341 0.000000 3 C 2.397770 2.590933 0.000000 4 C 1.337409 2.397766 1.511342 0.000000 5 H 1.086224 2.274990 3.434243 2.143885 0.000000 6 H 2.143884 3.434240 2.274991 1.086224 2.554460 7 C 2.488403 1.555720 2.539980 2.876298 3.339826 8 H 3.442988 2.184499 3.289841 3.870102 4.264644 9 H 2.773946 2.175360 3.285154 3.289835 3.370724 10 C 2.876260 2.539991 1.555717 2.488378 3.889556 11 H 3.870117 3.289933 2.184506 3.442979 4.914586 12 H 3.289669 3.285077 2.175353 2.773835 4.163538 13 H 3.338068 3.684536 1.094079 2.180115 4.295696 14 H 2.180115 1.094079 3.684536 3.338066 2.499690 15 C 2.865249 2.534078 1.546291 2.475693 3.867372 16 H 3.872219 3.301330 2.184793 3.439783 4.906461 17 C 2.475658 1.546290 2.534078 2.865191 3.313963 18 H 3.439767 2.184804 3.301431 3.872225 4.246592 19 O 3.371720 3.449478 2.446641 2.883783 4.158945 20 O 2.883607 2.446626 3.449332 3.371454 3.386105 21 C 3.622191 3.515734 3.515669 3.622132 4.188019 22 H 4.623918 4.276670 4.276687 4.623900 5.224886 23 H 3.902741 4.132870 4.132740 3.902641 4.233789 6 7 8 9 10 6 H 0.000000 7 C 3.889604 0.000000 8 H 4.914583 1.097554 0.000000 9 H 4.163736 1.094062 1.759982 0.000000 10 C 3.339791 1.555912 2.199674 2.199096 0.000000 11 H 4.264604 2.199675 2.335569 2.925729 1.097554 12 H 3.370601 2.199095 2.925798 2.338852 1.094062 13 H 2.499690 3.503258 4.191660 4.178603 2.199795 14 H 4.295693 2.199795 2.532147 2.507152 3.503264 15 C 3.314009 2.931864 3.309422 3.937099 2.485087 16 H 4.246648 3.330411 3.415232 4.393116 2.722788 17 C 3.867303 2.485093 2.705479 3.444199 2.931957 18 H 4.906451 2.722891 2.478602 3.710916 3.330674 19 O 3.386294 4.211438 4.660913 5.143787 3.766389 20 O 4.158626 3.766381 4.049105 4.595735 4.211428 21 C 4.187930 4.638811 4.969178 5.549687 4.638818 22 H 5.224866 5.282134 5.414041 6.266552 5.282193 23 H 4.233624 5.392454 5.846363 6.201344 5.392418 11 12 13 14 15 11 H 0.000000 12 H 1.759985 0.000000 13 H 2.532113 2.507194 0.000000 14 H 4.191756 4.178510 4.777737 0.000000 15 C 2.705539 3.444194 2.177337 3.489014 0.000000 16 H 2.478559 3.710867 2.512425 4.196162 1.100106 17 C 3.309661 3.937132 3.489009 2.177340 1.555631 18 H 3.415689 4.393347 4.196268 2.512383 2.210935 19 O 4.049109 4.595742 2.731245 4.285229 1.424920 20 O 4.661087 5.143672 4.285054 2.731312 2.362253 21 C 4.969292 5.549638 4.037596 4.037711 2.290625 22 H 5.414237 6.266584 4.719522 4.719505 2.849253 23 H 5.846412 6.201224 4.575829 4.576057 3.171026 16 17 18 19 20 16 H 0.000000 17 C 2.210933 0.000000 18 H 2.364309 1.100107 0.000000 19 O 2.075463 2.362266 3.114882 0.000000 20 O 3.114982 1.424921 2.075473 2.281950 0.000000 21 C 2.921168 2.290609 2.921050 1.410622 1.410616 22 H 3.107364 2.849189 3.107151 2.074555 2.074557 23 H 3.907786 3.171036 3.907705 2.048410 2.048399 21 22 23 21 C 0.000000 22 H 1.105941 0.000000 23 H 1.095907 1.803175 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0756158 1.1443584 1.0361046 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 673.9071624628 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= 8.54D-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= 0.000245 0.000000 -0.001239 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.586848653 A.U. after 10 cycles NFock= 10 Conv=0.36D-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= 8.35D-02 8.95D-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 6.40D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.46D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-07 6.67D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.43D-10 1.57D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-13 4.96D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000350541 0.000002801 0.000033916 2 6 -0.000048388 -0.000021292 0.000044302 3 6 -0.000048843 0.000021562 0.000043709 4 6 -0.000351045 -0.000001904 0.000033620 5 1 -0.000041278 0.000000763 0.000002939 6 1 -0.000041348 -0.000000648 0.000002891 7 6 0.000131974 -0.000002877 -0.000236140 8 1 0.000029251 0.000000055 -0.000017648 9 1 0.000003965 0.000000886 -0.000037056 10 6 0.000132185 0.000002372 -0.000237279 11 1 0.000029386 -0.000000237 -0.000017763 12 1 0.000003972 -0.000000852 -0.000037311 13 1 -0.000008016 0.000001808 0.000005092 14 1 -0.000007935 -0.000001785 0.000005180 15 6 0.000081181 0.000040985 0.000384497 16 1 0.000045148 0.000002808 0.000039782 17 6 0.000080883 -0.000040649 0.000383966 18 1 0.000044991 -0.000002748 0.000039674 19 8 0.000223687 -0.000340404 0.000893669 20 8 0.000224218 0.000339019 0.000890443 21 6 0.000484758 0.000000113 -0.001565676 22 1 -0.000588841 0.000000196 0.000113078 23 1 -0.000029364 0.000000028 -0.000767885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565676 RMS 0.000301965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000909 at pt 32 Maximum DWI gradient std dev = 0.144991497 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 = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 7.41503 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808454 -0.668938 1.439625 2 6 0 -0.795511 -1.295835 0.064482 3 6 0 -0.795315 1.295882 0.065033 4 6 0 -0.808328 0.668398 1.439909 5 1 0 -0.798966 -1.277546 2.339265 6 1 0 -0.798735 1.276621 2.339808 7 6 0 -2.032681 -0.777690 -0.724029 8 1 0 -2.005809 -1.167252 -1.749767 9 1 0 -2.942809 -1.169126 -0.259908 10 6 0 -2.032604 0.778270 -0.723636 11 1 0 -2.005790 1.168348 -1.749179 12 1 0 -2.942650 1.169559 -0.259228 13 1 0 -0.782407 2.389285 0.101560 14 1 0 -0.782780 -2.389256 0.100541 15 6 0 0.451300 0.778456 -0.688278 16 1 0 0.471409 1.182418 -1.711430 17 6 0 0.451228 -0.778278 -0.688531 18 1 0 0.471422 -1.181910 -1.711812 19 8 0 1.646270 1.139006 -0.000089 20 8 0 1.646083 -1.139144 -0.000309 21 6 0 2.477560 -0.000143 0.022393 22 1 0 3.158407 -0.000112 -0.849445 23 1 0 3.057637 -0.000285 0.951580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511352 0.000000 3 C 2.397956 2.591718 0.000000 4 C 1.337336 2.397953 1.511353 0.000000 5 H 1.086207 2.274859 3.434338 2.143742 0.000000 6 H 2.143741 3.434334 2.274860 1.086207 2.554167 7 C 2.488364 1.555896 2.540354 2.876254 3.340012 8 H 3.442992 2.184686 3.290262 3.870091 4.264835 9 H 2.773819 2.175356 3.285359 3.289663 3.370982 10 C 2.876222 2.540363 1.555894 2.488343 3.889680 11 H 3.870104 3.290341 2.184692 3.442985 4.914692 12 H 3.289524 3.285295 2.175350 2.773726 4.163637 13 H 3.338237 3.685330 1.094089 2.180206 4.295724 14 H 2.180206 1.094089 3.685330 3.338234 2.499609 15 C 2.865292 2.534536 1.545722 2.475470 3.867341 16 H 3.872301 3.301620 2.184785 3.439895 4.906466 17 C 2.475440 1.545721 2.534535 2.865242 3.313578 18 H 3.439881 2.184793 3.301705 3.872306 4.246677 19 O 3.371514 3.448901 2.447486 2.884462 4.158302 20 O 2.884312 2.447475 3.448775 3.371286 3.386890 21 C 3.640566 3.520452 3.520399 3.640517 4.211327 22 H 4.628516 4.260004 4.260023 4.628503 5.240278 23 H 3.953725 4.160786 4.160679 3.953642 4.293070 6 7 8 9 10 6 H 0.000000 7 C 3.889720 0.000000 8 H 4.914689 1.097551 0.000000 9 H 4.163804 1.094059 1.760014 0.000000 10 C 3.339982 1.555961 2.199709 2.199061 0.000000 11 H 4.264801 2.199710 2.335601 2.925700 1.097551 12 H 3.370879 2.199060 2.925758 2.338686 1.094059 13 H 2.499608 3.503500 4.192026 4.178551 2.199844 14 H 4.295722 2.199843 2.532337 2.506864 3.503505 15 C 3.313618 2.931387 3.309067 3.936567 2.484156 16 H 4.246725 3.329783 3.414533 4.392444 2.721976 17 C 3.867280 2.484162 2.704543 3.443249 2.931466 18 H 4.906456 2.722066 2.477566 3.710144 3.330007 19 O 3.387050 4.210996 4.660244 5.143406 3.766665 20 O 4.158029 3.766659 4.049408 4.596327 4.210988 21 C 4.211253 4.637240 4.960170 5.552172 4.637248 22 H 5.240264 5.250500 5.370468 6.240112 5.250553 23 H 4.292933 5.415104 5.856413 6.232114 5.415076 11 12 13 14 15 11 H 0.000000 12 H 1.760017 0.000000 13 H 2.532309 2.506900 0.000000 14 H 4.192108 4.178473 4.778541 0.000000 15 C 2.704593 3.443246 2.177303 3.489927 0.000000 16 H 2.477527 3.710101 2.513069 4.196795 1.100195 17 C 3.309270 3.936594 3.489922 2.177305 1.556734 18 H 3.414922 4.392641 4.196885 2.513033 2.211575 19 O 4.049410 4.596332 2.733497 4.284745 1.425325 20 O 4.660391 5.143308 4.284595 2.733555 2.361779 21 C 4.960269 5.552134 4.042650 4.042744 2.284075 22 H 5.370639 6.240143 4.705704 4.705682 2.821449 23 H 5.856458 6.232016 4.602012 4.602201 3.176250 16 17 18 19 20 16 H 0.000000 17 C 2.211574 0.000000 18 H 2.364328 1.100196 0.000000 19 O 2.076263 2.361790 3.113987 0.000000 20 O 3.114072 1.425325 2.076271 2.278150 0.000000 21 C 2.903314 2.284060 2.903210 1.410393 1.410387 22 H 3.059633 2.821393 3.059446 2.074983 2.074983 23 H 3.896021 3.176256 3.895947 2.048320 2.048311 21 22 23 21 C 0.000000 22 H 1.106189 0.000000 23 H 1.095390 1.803843 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0763176 1.1434416 1.0355647 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 673.9041799350 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= 8.55D-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= 0.000160 0.000000 -0.001218 Rot= 1.000000 0.000000 -0.000248 0.000000 Ang= 0.03 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.587043782 A.U. after 10 cycles NFock= 10 Conv=0.39D-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= 8.35D-02 8.65D-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= 1.87D-02 6.31D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.46D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-07 6.64D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.43D-10 1.58D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-13 4.97D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-16 1.93D-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 -0.000355173 -0.000000001 0.000068880 2 6 -0.000041012 -0.000017585 0.000081986 3 6 -0.000041406 0.000017820 0.000081457 4 6 -0.000355606 0.000000854 0.000068604 5 1 -0.000046823 0.000001292 0.000004209 6 1 -0.000046885 -0.000001199 0.000004154 7 6 0.000140396 -0.000004741 -0.000205247 8 1 0.000031229 0.000000550 -0.000012898 9 1 0.000006089 0.000001230 -0.000036497 10 6 0.000140544 0.000004319 -0.000206191 11 1 0.000031335 -0.000000711 -0.000012978 12 1 0.000006113 -0.000001215 -0.000036716 13 1 -0.000006655 0.000001419 0.000007954 14 1 -0.000006588 -0.000001406 0.000008039 15 6 0.000055027 0.000029271 0.000349166 16 1 0.000030333 0.000002093 0.000033816 17 6 0.000054775 -0.000029005 0.000348643 18 1 0.000030189 -0.000002041 0.000033715 19 8 0.000296271 -0.000282970 0.000566961 20 8 0.000296696 0.000281611 0.000564107 21 6 0.000396418 0.000000176 -0.001221511 22 1 -0.000514935 0.000000184 0.000193075 23 1 -0.000100332 0.000000054 -0.000682728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221511 RMS 0.000242908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000793 at pt 47 Maximum DWI gradient std dev = 0.171064203 at pt 70 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.68035 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815794 -0.668902 1.441453 2 6 0 -0.796193 -1.296257 0.066609 3 6 0 -0.796004 1.296309 0.067149 4 6 0 -0.815677 0.668380 1.441732 5 1 0 -0.810820 -1.277399 2.341198 6 1 0 -0.810604 1.276500 2.341731 7 6 0 -2.029675 -0.777734 -0.727940 8 1 0 -1.997896 -1.167288 -1.753534 9 1 0 -2.942043 -1.169046 -0.268149 10 6 0 -2.029595 0.778305 -0.727566 11 1 0 -1.997853 1.168349 -1.752975 12 1 0 -2.941888 1.169487 -0.267516 13 1 0 -0.783895 2.389718 0.103965 14 1 0 -0.784251 -2.389684 0.102965 15 6 0 0.452381 0.778999 -0.682165 16 1 0 0.474845 1.182190 -1.705665 17 6 0 0.452304 -0.778816 -0.682428 18 1 0 0.474825 -1.181665 -1.706062 19 8 0 1.647636 1.137192 0.007421 20 8 0 1.647460 -1.137345 0.007157 21 6 0 2.481367 -0.000143 -0.001404 22 1 0 3.127814 -0.000087 -0.899266 23 1 0 3.095761 -0.000300 0.904860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511342 0.000000 3 C 2.398157 2.592566 0.000000 4 C 1.337282 2.398154 1.511343 0.000000 5 H 1.086201 2.274714 3.434456 2.143623 0.000000 6 H 2.143622 3.434453 2.274714 1.086201 2.553898 7 C 2.488296 1.556165 2.540819 2.876197 3.339891 8 H 3.442920 2.184867 3.290705 3.870019 4.264752 9 H 2.773773 2.175527 3.285708 3.289568 3.370837 10 C 2.876172 2.540827 1.556164 2.488279 3.889555 11 H 3.870029 3.290768 2.184872 3.442914 4.914568 12 H 3.289456 3.285657 2.175523 2.773699 4.163422 13 H 3.338420 3.686185 1.094096 2.180283 4.295775 14 H 2.180283 1.094096 3.686185 3.338418 2.499514 15 C 2.866085 2.535012 1.545169 2.476115 3.868484 16 H 3.872550 3.301392 2.184250 3.440284 4.907097 17 C 2.476091 1.545168 2.535011 2.866044 3.314570 18 H 3.440272 2.184257 3.301460 3.872553 4.247629 19 O 3.374450 3.449272 2.449543 2.888761 4.161822 20 O 2.888644 2.449535 3.449172 3.374269 3.392713 21 C 3.660648 3.525186 3.525145 3.660609 4.237647 22 H 4.634472 4.243914 4.243931 4.634463 5.257848 23 H 4.004401 4.186821 4.186739 4.004336 4.353782 6 7 8 9 10 6 H 0.000000 7 C 3.889587 0.000000 8 H 4.914566 1.097546 0.000000 9 H 4.163556 1.094051 1.760053 0.000000 10 C 3.339868 1.556039 2.199761 2.199045 0.000000 11 H 4.264724 2.199762 2.335637 2.925682 1.097546 12 H 3.370755 2.199044 2.925729 2.338533 1.094051 13 H 2.499513 3.503825 4.192421 4.178621 2.199969 14 H 4.295773 2.199969 2.532544 2.506741 3.503829 15 C 3.314602 2.930207 3.307525 3.935531 2.482392 16 H 4.247668 3.327141 3.411273 4.389747 2.718827 17 C 3.868435 2.482396 2.702159 3.441729 2.930271 18 H 4.907089 2.718897 2.473219 3.707120 3.327320 19 O 3.392838 4.210738 4.658486 5.143911 3.767099 20 O 4.161605 3.767095 4.048401 4.597862 4.210732 21 C 4.237590 4.634868 4.949342 5.554355 4.634875 22 H 5.257839 5.218600 5.325884 6.213529 5.218644 23 H 4.353676 5.435120 5.862957 6.260750 5.435100 11 12 13 14 15 11 H 0.000000 12 H 1.760055 0.000000 13 H 2.532521 2.506770 0.000000 14 H 4.192486 4.178559 4.779402 0.000000 15 C 2.702198 3.441726 2.177337 3.490879 0.000000 16 H 2.473189 3.707087 2.513426 4.196993 1.100281 17 C 3.307687 3.935553 3.490875 2.177339 1.557815 18 H 3.411584 4.389904 4.197064 2.513396 2.212029 19 O 4.048402 4.597865 2.736875 4.285097 1.425646 20 O 4.658604 5.143834 4.284978 2.736923 2.361303 21 C 4.949423 5.554326 4.047774 4.047846 2.277560 22 H 5.326024 6.213558 4.692453 4.692430 2.795004 23 H 5.862997 6.260676 4.626591 4.626736 3.180159 16 17 18 19 20 16 H 0.000000 17 C 2.212028 0.000000 18 H 2.363855 1.100282 0.000000 19 O 2.076567 2.361313 3.112653 0.000000 20 O 3.112720 1.425646 2.076572 2.274537 0.000000 21 C 2.885923 2.277547 2.885838 1.410219 1.410214 22 H 3.014350 2.794959 3.014199 2.075190 2.075189 23 H 3.883597 3.180162 3.883534 2.048499 2.048492 21 22 23 21 C 0.000000 22 H 1.106369 0.000000 23 H 1.094895 1.804411 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0762244 1.1421170 1.0348499 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 673.8453434547 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= 8.56D-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= 0.000070 0.000000 -0.001176 Rot= 1.000000 0.000000 -0.000214 0.000000 Ang= 0.02 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.587185029 A.U. after 10 cycles NFock= 10 Conv=0.42D-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= 8.35D-02 8.38D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-02 6.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.45D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-07 6.60D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.43D-10 1.59D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-13 5.00D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000292203 -0.000003446 0.000076406 2 6 -0.000030750 -0.000010770 0.000089253 3 6 -0.000031069 0.000010962 0.000088812 4 6 -0.000292555 0.000004167 0.000076173 5 1 -0.000041584 0.000002740 0.000001003 6 1 -0.000041636 -0.000002669 0.000000947 7 6 0.000118520 -0.000006730 -0.000147511 8 1 0.000026375 0.000001343 -0.000004919 9 1 0.000008560 0.000001796 -0.000030346 10 6 0.000118629 0.000006408 -0.000148257 11 1 0.000026459 -0.000001481 -0.000004957 12 1 0.000008611 -0.000001799 -0.000030535 13 1 -0.000004622 0.000000775 0.000008020 14 1 -0.000004574 -0.000000767 0.000008095 15 6 0.000029535 0.000014965 0.000265570 16 1 0.000017041 0.000001532 0.000024466 17 6 0.000029339 -0.000014756 0.000265079 18 1 0.000016918 -0.000001486 0.000024383 19 8 0.000312250 -0.000211412 0.000263713 20 8 0.000312464 0.000210167 0.000261406 21 6 0.000299359 0.000000216 -0.000786949 22 1 -0.000417065 0.000000164 0.000263753 23 1 -0.000168003 0.000000081 -0.000563605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786949 RMS 0.000176299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000823 at pt 13 Maximum DWI gradient std dev = 0.219257330 at pt 69 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 7.94562 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824847 -0.668874 1.444228 2 6 0 -0.796874 -1.296689 0.069767 3 6 0 -0.796696 1.296747 0.070293 4 6 0 -0.824742 0.668375 1.444499 5 1 0 -0.826391 -1.277275 2.344058 6 1 0 -0.826196 1.276411 2.344577 7 6 0 -2.025900 -0.777798 -0.732123 8 1 0 -1.987971 -1.167328 -1.757510 9 1 0 -2.941034 -1.168976 -0.277777 10 6 0 -2.025815 0.778356 -0.731775 11 1 0 -1.987894 1.168342 -1.756989 12 1 0 -2.940883 1.169429 -0.277206 13 1 0 -0.785394 2.390159 0.107413 14 1 0 -0.785729 -2.390117 0.106440 15 6 0 0.453268 0.779498 -0.675420 16 1 0 0.476540 1.181681 -1.699388 17 6 0 0.453184 -0.779309 -0.675696 18 1 0 0.476476 -1.181131 -1.699806 19 8 0 1.650147 1.135568 0.012893 20 8 0 1.649985 -1.135742 0.012565 21 6 0 2.485095 -0.000144 -0.024892 22 1 0 3.098611 -0.000054 -0.945694 23 1 0 3.130638 -0.000319 0.858872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511317 0.000000 3 C 2.398365 2.593437 0.000000 4 C 1.337249 2.398363 1.511317 0.000000 5 H 1.086209 2.274566 3.434601 2.143540 0.000000 6 H 2.143540 3.434599 2.274566 1.086209 2.553686 7 C 2.488151 1.556528 2.541368 2.876088 3.339340 8 H 3.442737 2.185037 3.291150 3.869854 4.264295 9 H 2.773743 2.175895 3.286203 3.289496 3.370083 10 C 2.876071 2.541373 1.556527 2.488140 3.889086 11 H 3.869861 3.291192 2.185040 3.442733 4.914134 12 H 3.289423 3.286169 2.175892 2.773694 4.162747 13 H 3.338609 3.687058 1.094100 2.180341 4.295851 14 H 2.180341 1.094100 3.687058 3.338608 2.499401 15 C 2.867798 2.535491 1.544683 2.477845 3.871058 16 H 3.873046 3.300578 2.183150 3.441053 4.908519 17 C 2.477829 1.544682 2.535490 2.867771 3.317258 18 H 3.441046 2.183154 3.300621 3.873047 4.249652 19 O 3.380876 3.450656 2.452818 2.897040 4.170058 20 O 2.896967 2.452814 3.450592 3.380761 3.404163 21 C 3.682557 3.530058 3.530034 3.682533 4.267192 22 H 4.642474 4.229329 4.229343 4.642469 5.278201 23 H 4.054068 4.210537 4.210486 4.054028 4.415255 6 7 8 9 10 6 H 0.000000 7 C 3.889106 0.000000 8 H 4.914133 1.097538 0.000000 9 H 4.162835 1.094039 1.760097 0.000000 10 C 3.339325 1.556154 2.199829 2.199054 0.000000 11 H 4.264278 2.199830 2.335670 2.925678 1.097538 12 H 3.370029 2.199054 2.925709 2.338405 1.094039 13 H 2.499400 3.504229 4.192832 4.178826 2.200179 14 H 4.295850 2.200179 2.532767 2.506821 3.504232 15 C 3.317278 2.928252 3.304648 3.933949 2.479724 16 H 4.249677 3.322253 3.405149 4.384789 2.713066 17 C 3.871027 2.479726 2.698169 3.439607 2.928293 18 H 4.908513 2.713111 2.465161 3.701579 3.322369 19 O 3.404242 4.210622 4.655487 5.145323 3.767603 20 O 4.169920 3.767600 4.045848 4.600310 4.210620 21 C 4.267156 4.631846 4.936862 5.556347 4.631852 22 H 5.278196 5.187591 5.281561 6.187875 5.187622 23 H 4.415189 5.452121 5.865793 6.286727 5.452110 11 12 13 14 15 11 H 0.000000 12 H 1.760098 0.000000 13 H 2.532753 2.506840 0.000000 14 H 4.192875 4.178786 4.780276 0.000000 15 C 2.698197 3.439605 2.177462 3.491831 0.000000 16 H 2.465144 3.701559 2.513450 4.196675 1.100365 17 C 3.304754 3.933963 3.491828 2.177463 1.558808 18 H 3.405351 4.384891 4.196721 2.513430 2.212233 19 O 4.045850 4.600312 2.741313 4.286339 1.425861 20 O 4.655565 5.145275 4.286262 2.741344 2.360847 21 C 4.936917 5.556330 4.053042 4.053086 2.271420 22 H 5.281655 6.187896 4.680561 4.680543 2.771026 23 H 5.865822 6.286681 4.649128 4.649217 3.182841 16 17 18 19 20 16 H 0.000000 17 C 2.212233 0.000000 18 H 2.362812 1.100366 0.000000 19 O 2.076388 2.360854 3.110938 0.000000 20 O 3.110982 1.425861 2.076391 2.271310 0.000000 21 C 2.869658 2.271411 2.869603 1.410108 1.410105 22 H 2.973181 2.770996 2.973082 2.075228 2.075227 23 H 3.871183 3.182843 3.871141 2.048847 2.048842 21 22 23 21 C 0.000000 22 H 1.106471 0.000000 23 H 1.094425 1.804851 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0752765 1.1403263 1.0339069 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 673.7198220684 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= 8.59D-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= -0.000026 0.000001 -0.001104 Rot= 1.000000 0.000000 -0.000178 0.000000 Ang= 0.02 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 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) = -500.587264223 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.35D-02 8.17D-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= 1.85D-02 6.14D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.44D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-07 6.56D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.43D-10 1.58D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.34D-13 5.05D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-16 1.97D-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 -0.000147050 -0.000007767 0.000045599 2 6 -0.000018507 -0.000001857 0.000053970 3 6 -0.000018724 0.000001994 0.000053660 4 6 -0.000147278 0.000008246 0.000045438 5 1 -0.000022208 0.000005535 -0.000008377 6 1 -0.000022243 -0.000005501 -0.000008431 7 6 0.000058831 -0.000008566 -0.000064666 8 1 0.000012996 0.000002414 0.000006008 9 1 0.000011114 0.000002620 -0.000017765 10 6 0.000058898 0.000008402 -0.000065156 11 1 0.000013057 -0.000002524 0.000006045 12 1 0.000011220 -0.000002653 -0.000017923 13 1 -0.000002126 -0.000000032 0.000004277 14 1 -0.000002105 0.000000036 0.000004331 15 6 0.000009957 0.000000623 0.000135422 16 1 0.000008478 0.000001358 0.000012680 17 6 0.000009848 -0.000000487 0.000135004 18 1 0.000008394 -0.000001321 0.000012636 19 8 0.000253800 -0.000135659 0.000036444 20 8 0.000253636 0.000134607 0.000034990 21 6 0.000191636 0.000000267 -0.000298529 22 1 -0.000304272 0.000000147 0.000310868 23 1 -0.000217352 0.000000119 -0.000416526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416526 RMS 0.000108547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000500 at pt 9 Maximum DWI gradient std dev = 0.336288253 at pt 181 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 8.21084 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -500.490587 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.09668 -8.21084 2 -0.09660 -7.94562 3 -0.09646 -7.68035 4 -0.09626 -7.41503 5 -0.09603 -7.14969 6 -0.09576 -6.88436 7 -0.09548 -6.61916 8 -0.09520 -6.35432 9 -0.09491 -6.09117 10 -0.09455 -5.83566 11 -0.09384 -5.57305 12 -0.09257 -5.30897 13 -0.09060 -5.04460 14 -0.08776 -4.77971 15 -0.08400 -4.51446 16 -0.07936 -4.24903 17 -0.07396 -3.98353 18 -0.06793 -3.71800 19 -0.06145 -3.45245 20 -0.05465 -3.18689 21 -0.04769 -2.92132 22 -0.04073 -2.65576 23 -0.03390 -2.39019 24 -0.02735 -2.12462 25 -0.02123 -1.85904 26 -0.01569 -1.59347 27 -0.01086 -1.32789 28 -0.00685 -1.06231 29 -0.00376 -0.79674 30 -0.00161 -0.53117 31 -0.00038 -0.26563 32 0.00000 0.00000 33 -0.00034 0.26561 34 -0.00126 0.53115 35 -0.00260 0.79670 36 -0.00425 1.06226 37 -0.00607 1.32782 38 -0.00797 1.59337 39 -0.00990 1.85893 40 -0.01178 2.12448 41 -0.01361 2.39004 42 -0.01534 2.65559 43 -0.01697 2.92115 44 -0.01850 3.18671 45 -0.01993 3.45227 46 -0.02125 3.71783 47 -0.02247 3.98340 48 -0.02359 4.24896 49 -0.02463 4.51452 50 -0.02558 4.78009 51 -0.02646 5.04565 52 -0.02726 5.31122 53 -0.02800 5.57680 54 -0.02868 5.84237 55 -0.02930 6.10796 56 -0.02987 6.37354 57 -0.03039 6.63913 58 -0.03087 6.90473 59 -0.03131 7.17032 60 -0.03171 7.43592 61 -0.03208 7.70152 62 -0.03242 7.96712 63 -0.03272 8.23272 64 -0.03300 8.49832 65 -0.03325 8.76392 66 -0.03348 9.02952 67 -0.03369 9.29513 68 -0.03388 9.56073 69 -0.03405 9.82633 70 -0.03420 10.09192 71 -0.03434 10.35751 72 -0.03447 10.62306 73 -0.03458 10.88845 74 -0.03469 11.15329 75 -0.03479 11.41710 76 -0.03492 11.68109 77 -0.03508 11.94605 78 -0.03528 12.21143 79 -0.03552 12.47693 80 -0.03579 12.74248 81 -0.03609 13.00804 82 -0.03640 13.27361 83 -0.03671 13.53917 84 -0.03701 13.80473 85 -0.03730 14.07025 86 -0.03755 14.33571 87 -0.03776 14.60099 88 -0.03794 14.86593 89 -0.03808 15.13046 90 -0.03819 15.39508 91 -0.03829 15.66022 92 -0.03837 15.92567 93 -0.03844 16.19122 94 -0.03851 16.45679 95 -0.03856 16.72234 96 -0.03861 16.98788 97 -0.03865 17.25339 -------------------------------------------------------------------------- Total number of points: 96 Total number of gradient calculations: 97 Total number of Hessian calculations: 97 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824847 -0.668874 1.444228 2 6 0 -0.796874 -1.296689 0.069767 3 6 0 -0.796696 1.296747 0.070293 4 6 0 -0.824742 0.668375 1.444499 5 1 0 -0.826391 -1.277275 2.344058 6 1 0 -0.826196 1.276411 2.344577 7 6 0 -2.025900 -0.777798 -0.732123 8 1 0 -1.987971 -1.167328 -1.757510 9 1 0 -2.941034 -1.168976 -0.277777 10 6 0 -2.025815 0.778356 -0.731775 11 1 0 -1.987894 1.168342 -1.756989 12 1 0 -2.940883 1.169429 -0.277206 13 1 0 -0.785394 2.390159 0.107413 14 1 0 -0.785729 -2.390117 0.106440 15 6 0 0.453268 0.779498 -0.675420 16 1 0 0.476540 1.181681 -1.699388 17 6 0 0.453184 -0.779309 -0.675696 18 1 0 0.476476 -1.181131 -1.699806 19 8 0 1.650147 1.135568 0.012893 20 8 0 1.649985 -1.135742 0.012565 21 6 0 2.485095 -0.000144 -0.024892 22 1 0 3.098611 -0.000054 -0.945694 23 1 0 3.130638 -0.000319 0.858872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511317 0.000000 3 C 2.398365 2.593437 0.000000 4 C 1.337249 2.398363 1.511317 0.000000 5 H 1.086209 2.274566 3.434601 2.143540 0.000000 6 H 2.143540 3.434599 2.274566 1.086209 2.553686 7 C 2.488151 1.556528 2.541368 2.876088 3.339340 8 H 3.442737 2.185037 3.291150 3.869854 4.264295 9 H 2.773743 2.175895 3.286203 3.289496 3.370083 10 C 2.876071 2.541373 1.556527 2.488140 3.889086 11 H 3.869861 3.291192 2.185040 3.442733 4.914134 12 H 3.289423 3.286169 2.175892 2.773694 4.162747 13 H 3.338609 3.687058 1.094100 2.180341 4.295851 14 H 2.180341 1.094100 3.687058 3.338608 2.499401 15 C 2.867798 2.535491 1.544683 2.477845 3.871058 16 H 3.873046 3.300578 2.183150 3.441053 4.908519 17 C 2.477829 1.544682 2.535490 2.867771 3.317258 18 H 3.441046 2.183154 3.300621 3.873047 4.249652 19 O 3.380876 3.450656 2.452818 2.897040 4.170058 20 O 2.896967 2.452814 3.450592 3.380761 3.404163 21 C 3.682557 3.530058 3.530034 3.682533 4.267192 22 H 4.642474 4.229329 4.229343 4.642469 5.278201 23 H 4.054068 4.210537 4.210486 4.054028 4.415255 6 7 8 9 10 6 H 0.000000 7 C 3.889106 0.000000 8 H 4.914133 1.097538 0.000000 9 H 4.162835 1.094039 1.760097 0.000000 10 C 3.339325 1.556154 2.199829 2.199054 0.000000 11 H 4.264278 2.199830 2.335670 2.925678 1.097538 12 H 3.370029 2.199054 2.925709 2.338405 1.094039 13 H 2.499400 3.504229 4.192832 4.178826 2.200179 14 H 4.295850 2.200179 2.532767 2.506821 3.504232 15 C 3.317278 2.928252 3.304648 3.933949 2.479724 16 H 4.249677 3.322253 3.405149 4.384789 2.713066 17 C 3.871027 2.479726 2.698169 3.439607 2.928293 18 H 4.908513 2.713111 2.465161 3.701579 3.322369 19 O 3.404242 4.210622 4.655487 5.145323 3.767603 20 O 4.169920 3.767600 4.045848 4.600310 4.210620 21 C 4.267156 4.631846 4.936862 5.556347 4.631852 22 H 5.278196 5.187591 5.281561 6.187875 5.187622 23 H 4.415189 5.452121 5.865793 6.286727 5.452110 11 12 13 14 15 11 H 0.000000 12 H 1.760098 0.000000 13 H 2.532753 2.506840 0.000000 14 H 4.192875 4.178786 4.780276 0.000000 15 C 2.698197 3.439605 2.177462 3.491831 0.000000 16 H 2.465144 3.701559 2.513450 4.196675 1.100365 17 C 3.304754 3.933963 3.491828 2.177463 1.558808 18 H 3.405351 4.384891 4.196721 2.513430 2.212233 19 O 4.045850 4.600312 2.741313 4.286339 1.425861 20 O 4.655565 5.145275 4.286262 2.741344 2.360847 21 C 4.936917 5.556330 4.053042 4.053086 2.271420 22 H 5.281655 6.187896 4.680561 4.680543 2.771026 23 H 5.865822 6.286681 4.649128 4.649217 3.182841 16 17 18 19 20 16 H 0.000000 17 C 2.212233 0.000000 18 H 2.362812 1.100366 0.000000 19 O 2.076388 2.360854 3.110938 0.000000 20 O 3.110982 1.425861 2.076391 2.271310 0.000000 21 C 2.869658 2.271411 2.869603 1.410108 1.410105 22 H 2.973181 2.770996 2.973082 2.075228 2.075227 23 H 3.871183 3.182843 3.871141 2.048847 2.048842 21 22 23 21 C 0.000000 22 H 1.106471 0.000000 23 H 1.094425 1.804851 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0752765 1.1403263 1.0339069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14922 -19.14922 -10.27396 -10.23686 -10.23668 Alpha occ. eigenvalues -- -10.19200 -10.19197 -10.18765 -10.18747 -10.17685 Alpha occ. eigenvalues -- -10.17599 -1.08316 -0.99059 -0.86192 -0.75044 Alpha occ. eigenvalues -- -0.74671 -0.74038 -0.63808 -0.61153 -0.59925 Alpha occ. eigenvalues -- -0.58823 -0.52826 -0.49580 -0.49202 -0.47947 Alpha occ. eigenvalues -- -0.45595 -0.45100 -0.44806 -0.40722 -0.39597 Alpha occ. eigenvalues -- -0.38149 -0.37814 -0.37511 -0.34720 -0.33711 Alpha occ. eigenvalues -- -0.32958 -0.30530 -0.30045 -0.26001 -0.25410 Alpha occ. eigenvalues -- -0.24144 Alpha virt. eigenvalues -- 0.02420 0.07794 0.09892 0.11974 0.12634 Alpha virt. eigenvalues -- 0.13245 0.14159 0.15058 0.15848 0.16294 Alpha virt. eigenvalues -- 0.16992 0.17488 0.18964 0.19796 0.20803 Alpha virt. eigenvalues -- 0.22040 0.22894 0.23110 0.24064 0.24250 Alpha virt. eigenvalues -- 0.24971 0.29227 0.30618 0.34769 0.40578 Alpha virt. eigenvalues -- 0.42398 0.48459 0.50513 0.53145 0.53605 Alpha virt. eigenvalues -- 0.54585 0.56135 0.57803 0.59449 0.59583 Alpha virt. eigenvalues -- 0.60903 0.60986 0.62954 0.64068 0.65061 Alpha virt. eigenvalues -- 0.68626 0.69018 0.70827 0.73129 0.74683 Alpha virt. eigenvalues -- 0.76294 0.79455 0.82122 0.82628 0.84581 Alpha virt. eigenvalues -- 0.84673 0.85536 0.85891 0.85941 0.87728 Alpha virt. eigenvalues -- 0.89278 0.89308 0.89419 0.90823 0.92347 Alpha virt. eigenvalues -- 0.94975 0.95175 0.96326 0.99397 1.00028 Alpha virt. eigenvalues -- 1.08478 1.08968 1.11150 1.16408 1.18050 Alpha virt. eigenvalues -- 1.19796 1.21527 1.27258 1.28405 1.30724 Alpha virt. eigenvalues -- 1.38235 1.41407 1.45566 1.46019 1.51009 Alpha virt. eigenvalues -- 1.57956 1.61703 1.61975 1.67781 1.71241 Alpha virt. eigenvalues -- 1.72500 1.72947 1.73785 1.76186 1.76921 Alpha virt. eigenvalues -- 1.77956 1.83238 1.85371 1.86584 1.87689 Alpha virt. eigenvalues -- 1.93691 1.93961 1.96193 1.99699 2.01683 Alpha virt. eigenvalues -- 2.02148 2.03493 2.07584 2.09136 2.09962 Alpha virt. eigenvalues -- 2.12827 2.13770 2.15674 2.18114 2.23543 Alpha virt. eigenvalues -- 2.26330 2.28830 2.32579 2.33863 2.37727 Alpha virt. eigenvalues -- 2.40310 2.42017 2.43676 2.44407 2.47724 Alpha virt. eigenvalues -- 2.48199 2.55517 2.59923 2.60277 2.67200 Alpha virt. eigenvalues -- 2.68068 2.69305 2.70013 2.70457 2.74483 Alpha virt. eigenvalues -- 2.84139 2.85922 2.86877 2.91446 2.96124 Alpha virt. eigenvalues -- 2.97616 3.16309 4.01995 4.18200 4.19132 Alpha virt. eigenvalues -- 4.26067 4.29640 4.35217 4.44236 4.56651 Alpha virt. eigenvalues -- 4.57349 4.71837 4.98140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919186 0.361549 -0.045204 0.675272 0.367430 -0.046119 2 C 0.361549 5.048936 0.001021 -0.045205 -0.043222 0.005450 3 C -0.045204 0.001021 5.048955 0.361546 0.005450 -0.043223 4 C 0.675272 -0.045205 0.361546 4.919189 -0.046119 0.367431 5 H 0.367430 -0.043222 0.005450 -0.046119 0.594069 -0.006836 6 H -0.046119 0.005450 -0.043223 0.367431 -0.006836 0.594070 7 C -0.029285 0.341648 -0.042516 -0.028833 0.003090 -0.000086 8 H 0.005196 -0.035967 0.000859 0.001026 -0.000172 0.000018 9 H -0.004191 -0.027224 0.001406 0.002078 0.000480 -0.000011 10 C -0.028832 -0.042516 0.341641 -0.029285 -0.000086 0.003090 11 H 0.001027 0.000860 -0.035966 0.005197 0.000018 -0.000172 12 H 0.002078 0.001405 -0.027225 -0.004191 -0.000011 0.000480 13 H 0.006047 0.000244 0.368925 -0.036490 -0.000137 -0.005580 14 H -0.036490 0.368924 0.000244 0.006047 -0.005580 -0.000137 15 C -0.029948 -0.029010 0.354374 -0.032395 0.000137 0.002223 16 H 0.000951 0.003302 -0.062301 0.006441 0.000019 -0.000175 17 C -0.032397 0.354382 -0.029007 -0.029946 0.002223 0.000137 18 H 0.006441 -0.062297 0.003303 0.000951 -0.000175 0.000019 19 O -0.000822 0.000962 -0.048311 0.005952 -0.000024 0.000143 20 O 0.005952 -0.048310 0.000960 -0.000822 0.000143 -0.000024 21 C 0.002243 0.004025 0.004024 0.002243 0.000031 0.000031 22 H 0.000139 -0.000561 -0.000561 0.000139 -0.000001 -0.000001 23 H 0.000061 0.000031 0.000031 0.000061 0.000005 0.000005 7 8 9 10 11 12 1 C -0.029285 0.005196 -0.004191 -0.028832 0.001027 0.002078 2 C 0.341648 -0.035967 -0.027224 -0.042516 0.000860 0.001405 3 C -0.042516 0.000859 0.001406 0.341641 -0.035966 -0.027225 4 C -0.028833 0.001026 0.002078 -0.029285 0.005197 -0.004191 5 H 0.003090 -0.000172 0.000480 -0.000086 0.000018 -0.000011 6 H -0.000086 0.000018 -0.000011 0.003090 -0.000172 0.000480 7 C 5.098982 0.358958 0.369342 0.351414 -0.032661 -0.029979 8 H 0.358958 0.609032 -0.036617 -0.032661 -0.008571 0.004279 9 H 0.369342 -0.036617 0.581378 -0.029979 0.004279 -0.009783 10 C 0.351414 -0.032661 -0.029979 5.098985 0.358958 0.369341 11 H -0.032661 -0.008571 0.004279 0.358958 0.609031 -0.036616 12 H -0.029979 0.004279 -0.009783 0.369341 -0.036616 0.581379 13 H 0.005224 -0.000162 -0.000134 -0.036646 -0.001951 -0.002607 14 H -0.036646 -0.001950 -0.002607 0.005224 -0.000162 -0.000134 15 C -0.019059 0.001377 0.000306 -0.036950 -0.005065 0.004203 16 H 0.000515 -0.000369 0.000016 0.000212 0.006563 -0.000190 17 C -0.036952 -0.005065 0.004203 -0.019059 0.001377 0.000306 18 H 0.000211 0.006563 -0.000190 0.000515 -0.000369 0.000016 19 O 0.000239 0.000000 0.000001 0.002640 0.000059 -0.000055 20 O 0.002640 0.000059 -0.000055 0.000240 0.000000 0.000001 21 C -0.000087 -0.000003 0.000002 -0.000087 -0.000003 0.000002 22 H 0.000030 0.000002 0.000000 0.000030 0.000002 0.000000 23 H -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.006047 -0.036490 -0.029948 0.000951 -0.032397 0.006441 2 C 0.000244 0.368924 -0.029010 0.003302 0.354382 -0.062297 3 C 0.368925 0.000244 0.354374 -0.062301 -0.029007 0.003303 4 C -0.036490 0.006047 -0.032395 0.006441 -0.029946 0.000951 5 H -0.000137 -0.005580 0.000137 0.000019 0.002223 -0.000175 6 H -0.005580 -0.000137 0.002223 -0.000175 0.000137 0.000019 7 C 0.005224 -0.036646 -0.019059 0.000515 -0.036952 0.000211 8 H -0.000162 -0.001950 0.001377 -0.000369 -0.005065 0.006563 9 H -0.000134 -0.002607 0.000306 0.000016 0.004203 -0.000190 10 C -0.036646 0.005224 -0.036950 0.000212 -0.019059 0.000515 11 H -0.001951 -0.000162 -0.005065 0.006563 0.001377 -0.000369 12 H -0.002607 -0.000134 0.004203 -0.000190 0.000306 0.000016 13 H 0.607167 0.000002 -0.036878 -0.004381 0.005395 -0.000212 14 H 0.000002 0.607167 0.005395 -0.000212 -0.036877 -0.004382 15 C -0.036878 0.005395 4.923709 0.357147 0.317555 -0.047111 16 H -0.004381 -0.000212 0.357147 0.655238 -0.047110 -0.003996 17 C 0.005395 -0.036877 0.317555 -0.047110 4.923721 0.357146 18 H -0.000212 -0.004382 -0.047111 -0.003996 0.357146 0.655236 19 O 0.000017 -0.000083 0.236369 -0.043531 -0.039741 0.001308 20 O -0.000083 0.000017 -0.039741 0.001309 0.236364 -0.043531 21 C -0.000332 -0.000332 -0.062696 0.004473 -0.062696 0.004472 22 H -0.000015 -0.000015 -0.006750 0.004423 -0.006752 0.004424 23 H 0.000015 0.000015 0.006676 -0.000489 0.006676 -0.000489 19 20 21 22 23 1 C -0.000822 0.005952 0.002243 0.000139 0.000061 2 C 0.000962 -0.048310 0.004025 -0.000561 0.000031 3 C -0.048311 0.000960 0.004024 -0.000561 0.000031 4 C 0.005952 -0.000822 0.002243 0.000139 0.000061 5 H -0.000024 0.000143 0.000031 -0.000001 0.000005 6 H 0.000143 -0.000024 0.000031 -0.000001 0.000005 7 C 0.000239 0.002640 -0.000087 0.000030 -0.000001 8 H 0.000000 0.000059 -0.000003 0.000002 0.000000 9 H 0.000001 -0.000055 0.000002 0.000000 0.000000 10 C 0.002640 0.000240 -0.000087 0.000030 -0.000001 11 H 0.000059 0.000000 -0.000003 0.000002 0.000000 12 H -0.000055 0.000001 0.000002 0.000000 0.000000 13 H 0.000017 -0.000083 -0.000332 -0.000015 0.000015 14 H -0.000083 0.000017 -0.000332 -0.000015 0.000015 15 C 0.236369 -0.039741 -0.062696 -0.006750 0.006676 16 H -0.043531 0.001309 0.004473 0.004423 -0.000489 17 C -0.039741 0.236364 -0.062696 -0.006752 0.006676 18 H 0.001308 -0.043531 0.004472 0.004424 -0.000489 19 O 8.257208 -0.056515 0.262713 -0.050077 -0.030453 20 O -0.056515 8.257204 0.262716 -0.050076 -0.030453 21 C 0.262713 0.262716 4.649994 0.360383 0.371689 22 H -0.050077 -0.050076 0.360383 0.694932 -0.064416 23 H -0.030453 -0.030453 0.371689 -0.064416 0.590309 Mulliken charges: 1 1 C -0.100283 2 C -0.158427 3 C -0.158427 4 C -0.100286 5 H 0.129266 6 H 0.129266 7 C -0.276188 8 H 0.134166 9 H 0.147302 10 C -0.276188 11 H 0.134166 12 H 0.147302 13 H 0.132571 14 H 0.132571 15 C 0.136131 16 H 0.122145 17 C 0.136117 18 H 0.122146 19 O -0.498000 20 O -0.497994 21 C 0.197195 22 H 0.114721 23 H 0.150727 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028984 2 C -0.025856 3 C -0.025856 4 C 0.028980 7 C 0.005279 10 C 0.005279 15 C 0.258277 17 C 0.258263 19 O -0.498000 20 O -0.497994 21 C 0.462644 APT charges: 1 1 C -0.512079 2 C -0.540919 3 C -0.540908 4 C -0.512098 5 H 0.555052 6 H 0.555048 7 C -0.969571 8 H 0.430593 9 H 0.552157 10 C -0.969572 11 H 0.430606 12 H 0.552146 13 H 0.496160 14 H 0.496164 15 C -0.242631 16 H 0.417166 17 C -0.242648 18 H 0.417169 19 O -0.360718 20 O -0.360717 21 C -0.679803 22 H 0.473222 23 H 0.556181 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042973 2 C -0.044755 3 C -0.044748 4 C 0.042949 7 C 0.013179 10 C 0.013180 15 C 0.174535 17 C 0.174521 19 O -0.360718 20 O -0.360717 21 C 0.349601 Electronic spatial extent (au): = 1361.9305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1055 Y= 0.0002 Z= -0.9053 Tot= 1.4289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7679 YY= -66.6639 ZZ= -62.5471 XY= -0.0002 XZ= -0.4137 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5584 YY= -2.3376 ZZ= 1.7792 XY= -0.0002 XZ= -0.4137 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.8608 YYY= -0.0009 ZZZ= 5.4843 XYY= -4.3889 XXY= -0.0033 XXZ= 1.7729 XZZ= 8.1542 YZZ= -0.0004 YYZ= 2.4871 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -926.7349 YYYY= -444.7288 ZZZZ= -344.7179 XXXY= 0.0081 XXXZ= 4.2849 YYYX= 0.0209 YYYZ= -0.0086 ZZZX= -5.8331 ZZZY= -0.0060 XXYY= -254.2621 XXZZ= -224.2147 YYZZ= -128.5668 XXYZ= -0.0050 YYXZ= -4.8419 ZZXY= 0.0047 N-N= 6.737198220684D+02 E-N=-2.512744893540D+03 KE= 4.960220042110D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.879 0.001 141.957 3.879 0.003 126.275 This type of calculation cannot be archived. "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 2 days 8 hours 38 minutes 49.8 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 7 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 14 21:08:04 2017.