Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040673/Gau-78490.inp" -scrdir="/home/scan-user-1/run/10040673/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 78491. 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 15-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.477142.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.70279 0.94427 0. C -2.69873 0.43826 0.84083 C -2.44606 3.1332 0.63875 C -1.59489 2.34114 -0.11449 H -1.14661 0.29412 -0.66556 H -0.96313 2.77422 -0.88528 C -3.00245 1.16101 2.13411 H -3.99602 0.85411 2.51579 H -2.26779 0.81939 2.89282 C -2.92473 2.6935 1.99446 H -3.91025 3.15461 2.21161 H -2.22806 3.10138 2.75663 H -2.5454 4.19714 0.43636 H -2.89757 -0.63557 0.86995 C -4.30092 2.38013 -0.43794 H -3.95733 3.02156 -1.22203 C -4.30872 0.98802 -0.26252 H -4.1323 0.2037 -0.98136 C -6.03517 1.88333 0.99405 H -7.07795 1.87692 0.64965 H -5.88763 2.0079 2.07454 O -5.40837 0.6471 0.57221 O -5.33879 2.96046 0.30514 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 = 100 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 -1.702786 0.944272 0.000000 2 6 0 -2.698734 0.438257 0.840831 3 6 0 -2.446063 3.133198 0.638746 4 6 0 -1.594886 2.341143 -0.114488 5 1 0 -1.146607 0.294123 -0.665564 6 1 0 -0.963133 2.774221 -0.885279 7 6 0 -3.002451 1.161013 2.134115 8 1 0 -3.996023 0.854114 2.515785 9 1 0 -2.267788 0.819392 2.892819 10 6 0 -2.924728 2.693499 1.994461 11 1 0 -3.910247 3.154613 2.211614 12 1 0 -2.228063 3.101377 2.756634 13 1 0 -2.545399 4.197143 0.436360 14 1 0 -2.897574 -0.635566 0.869948 15 6 0 -4.300917 2.380127 -0.437944 16 1 0 -3.957327 3.021556 -1.222032 17 6 0 -4.308717 0.988015 -0.262520 18 1 0 -4.132295 0.203702 -0.981363 19 6 0 -6.035174 1.883326 0.994047 20 1 0 -7.077951 1.876921 0.649649 21 1 0 -5.887625 2.007904 2.074540 22 8 0 -5.408365 0.647095 0.572205 23 8 0 -5.338787 2.960457 0.305142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398199 0.000000 3 C 2.398302 2.714293 0.000000 4 C 1.405702 2.398352 1.385357 0.000000 5 H 1.083976 2.167740 3.383808 2.166779 0.000000 6 H 2.163220 3.383562 2.156525 1.086640 2.496562 7 C 2.508097 1.512350 2.536772 2.903474 3.468985 8 H 3.405325 2.159020 3.334648 3.859411 4.307406 9 H 2.950123 2.131111 3.235170 3.436920 3.767631 10 C 2.920755 2.543237 1.503469 2.517995 3.999306 11 H 3.827496 3.274966 2.149001 3.381328 4.908998 12 H 3.539498 3.314218 2.129316 3.036809 4.556497 13 H 3.388447 3.783693 1.087569 2.156767 4.290037 14 H 2.163381 1.092466 3.802749 3.395130 2.507589 15 C 3.000626 2.823670 2.273073 2.725573 3.788521 16 H 3.300216 3.537357 2.399766 2.696432 3.955843 17 C 2.619486 2.027723 2.980532 3.036074 3.262341 18 H 2.722872 2.330344 3.748343 3.429077 3.003704 19 C 4.543076 3.639166 3.817085 4.599413 5.401663 20 H 5.494022 4.613442 4.799243 5.555485 6.278206 21 H 4.790397 3.762294 3.895143 4.830166 5.737810 22 O 3.761256 2.730911 3.867864 4.228944 4.451881 23 O 4.168767 3.690303 2.917016 3.817910 5.062211 6 7 8 9 10 6 H 0.000000 7 C 3.984721 0.000000 8 H 4.944944 1.107720 0.000000 9 H 4.449439 1.109985 1.769225 0.000000 10 C 3.485294 1.540798 2.191527 2.179655 0.000000 11 H 4.291961 2.191926 2.322105 2.935127 1.109518 12 H 3.869187 2.179959 2.869474 2.286390 1.110232 13 H 2.504995 3.508469 4.195731 4.185745 2.198298 14 H 4.295292 2.199276 2.476796 2.570125 3.513964 15 C 3.390608 3.128536 3.338591 4.202795 2.812240 16 H 3.023206 3.954381 4.320946 4.963473 3.394070 17 C 3.843344 2.734981 2.799051 3.761647 3.149296 18 H 4.081714 3.449521 3.559726 4.343357 4.063599 19 C 5.481894 3.319473 2.744649 4.350918 3.366316 20 H 6.368057 4.396119 3.745247 5.411825 4.441236 21 H 5.796412 3.007491 2.259223 3.896840 3.042238 22 O 5.138970 2.914120 2.411446 3.908729 3.518385 23 O 4.538517 3.470102 3.335662 4.550963 2.958504 11 12 13 14 15 11 H 0.000000 12 H 1.769074 0.000000 13 H 2.470062 2.585552 0.000000 14 H 4.146207 4.239407 4.864885 0.000000 15 C 2.787940 3.875855 2.673537 3.574123 0.000000 16 H 3.436546 4.338952 2.475037 4.344421 1.069710 17 C 3.312743 4.232105 3.727764 2.431013 1.403143 18 H 4.353422 5.098553 4.525014 2.378289 2.249570 19 C 2.759340 4.368576 4.224132 4.025513 2.303271 20 H 3.755873 5.427715 5.096366 4.882282 3.024565 21 H 2.289925 3.879862 4.318203 4.168858 2.994790 22 O 3.349577 4.572696 4.562660 2.835126 2.291341 23 O 2.390201 3.963114 3.057716 4.382911 1.402189 16 17 18 19 20 16 H 0.000000 17 C 2.275835 0.000000 18 H 2.833520 1.078428 0.000000 19 C 3.244075 2.315426 3.216260 0.000000 20 H 3.814666 3.048092 3.759887 1.098196 0.000000 21 H 3.952332 2.999162 3.959150 1.097614 1.861276 22 O 3.311021 1.422047 2.058768 1.448830 2.075087 23 O 2.060200 2.296478 3.272677 1.455938 2.077842 21 22 23 21 H 0.000000 22 O 2.082907 0.000000 23 O 2.083111 2.329766 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9018015 1.0939363 1.0194801 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1892080932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517561382566E-02 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=3.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=9.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.71D-04 Max=3.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.02D-05 Max=4.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.06D-06 Max=7.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.70D-07 Max=6.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.75D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.87D-08 Max=2.13D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.82D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17087 -1.08363 -1.06282 -0.97252 -0.94869 Alpha occ. eigenvalues -- -0.94213 -0.87140 -0.80694 -0.78333 -0.76393 Alpha occ. eigenvalues -- -0.65789 -0.64690 -0.62479 -0.59927 -0.57260 Alpha occ. eigenvalues -- -0.57126 -0.55810 -0.52386 -0.50402 -0.49992 Alpha occ. eigenvalues -- -0.49205 -0.49073 -0.47514 -0.46369 -0.43364 Alpha occ. eigenvalues -- -0.42425 -0.42186 -0.39266 -0.31761 -0.29230 Alpha virt. eigenvalues -- 0.00038 0.02476 0.05808 0.07821 0.08756 Alpha virt. eigenvalues -- 0.10916 0.15061 0.15333 0.15803 0.16498 Alpha virt. eigenvalues -- 0.17727 0.17939 0.18465 0.18494 0.19437 Alpha virt. eigenvalues -- 0.20277 0.20640 0.20866 0.21420 0.21804 Alpha virt. eigenvalues -- 0.22363 0.23074 0.23509 0.23724 0.23939 Alpha virt. eigenvalues -- 0.24043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.228966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.055389 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.108835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.175617 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856144 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860015 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.263530 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858067 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861760 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.253296 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857752 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862694 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.869367 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871255 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.997275 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.819546 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.985333 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826704 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791862 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871346 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.875805 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.437353 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.412090 Mulliken charges: 1 1 C -0.228966 2 C -0.055389 3 C -0.108835 4 C -0.175617 5 H 0.143856 6 H 0.139985 7 C -0.263530 8 H 0.141933 9 H 0.138240 10 C -0.253296 11 H 0.142248 12 H 0.137306 13 H 0.130633 14 H 0.128745 15 C 0.002725 16 H 0.180454 17 C 0.014667 18 H 0.173296 19 C 0.208138 20 H 0.128654 21 H 0.124195 22 O -0.437353 23 O -0.412090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085110 2 C 0.073356 3 C 0.021798 4 C -0.035632 7 C 0.016644 10 C 0.026258 15 C 0.183179 17 C 0.187963 19 C 0.460987 22 O -0.437353 23 O -0.412090 APT charges: 1 1 C -0.228966 2 C -0.055389 3 C -0.108835 4 C -0.175617 5 H 0.143856 6 H 0.139985 7 C -0.263530 8 H 0.141933 9 H 0.138240 10 C -0.253296 11 H 0.142248 12 H 0.137306 13 H 0.130633 14 H 0.128745 15 C 0.002725 16 H 0.180454 17 C 0.014667 18 H 0.173296 19 C 0.208138 20 H 0.128654 21 H 0.124195 22 O -0.437353 23 O -0.412090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.085110 2 C 0.073356 3 C 0.021798 4 C -0.035632 7 C 0.016644 10 C 0.026258 15 C 0.183179 17 C 0.187963 19 C 0.460987 22 O -0.437353 23 O -0.412090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1296 Y= 0.1206 Z= 0.2206 Tot= 0.2829 N-N= 3.831892080932D+02 E-N=-6.901050636370D+02 KE=-3.754611182861D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.212 -3.593 83.790 -8.986 -1.836 46.616 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008178 -0.000014912 0.000012242 2 6 0.000017529 -0.000002575 -0.000010289 3 6 -0.001587604 -0.000658992 -0.000928978 4 6 -0.000009624 0.000015074 0.000010236 5 1 -0.000001272 0.000000453 -0.000001069 6 1 -0.000001284 0.000000257 -0.000000564 7 6 -0.000000554 0.000001211 0.000000769 8 1 0.000000992 -0.000000416 0.000003701 9 1 0.000001678 0.000000864 -0.000000850 10 6 0.000000392 0.000002070 -0.000007394 11 1 -0.000002057 0.000002951 -0.000002062 12 1 -0.000000382 -0.000000493 -0.000000359 13 1 -0.000000588 -0.000000954 0.000000070 14 1 0.000000385 0.000003379 0.000000040 15 6 0.001593519 0.000639820 0.000928512 16 1 0.000002589 -0.000000240 0.000002555 17 6 0.000000349 0.000018455 -0.000003855 18 1 -0.000004252 0.000000445 0.000000025 19 6 -0.000000388 -0.000003656 0.000000825 20 1 0.000001011 0.000001434 -0.000001141 21 1 0.000001764 -0.000000961 -0.000002218 22 8 -0.000004301 -0.000001460 0.000001548 23 8 0.000000275 -0.000001753 -0.000001744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593519 RMS 0.000332544 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 0.2589 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 1.991167 -0.833043 -0.622761 2 6 0 0.974131 -1.340050 0.213293 3 6 0 1.230687 1.347708 0.014213 4 6 0 2.098210 0.552611 -0.735995 5 1 0 2.552563 -1.491117 -1.275938 6 1 0 2.736219 0.994181 -1.497089 7 6 0 0.689411 -0.621703 1.515306 8 1 0 -0.303558 -0.927678 1.900205 9 1 0 1.426068 -0.964612 2.270254 10 6 0 0.767146 0.911036 1.375902 11 1 0 -0.218413 1.371822 1.595789 12 1 0 1.465363 1.319180 2.135746 13 1 0 1.143252 2.412880 -0.185593 14 1 0 0.795958 -2.418000 0.250693 15 6 0 -0.597667 0.604867 -1.049304 16 1 0 -0.280821 1.232939 -1.856144 17 6 0 -0.601945 -0.801455 -0.870226 18 1 0 -0.457067 -1.571389 -1.615136 19 6 0 -2.342743 0.100441 0.373999 20 1 0 -3.385542 0.094259 0.029470 21 1 0 -2.195852 0.225693 1.454579 22 8 0 -1.716946 -1.135197 -0.047691 23 8 0 -1.646910 1.177381 -0.315240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410817 0.000000 3 C 2.395775 2.707304 0.000000 4 C 1.394388 2.397262 1.395560 0.000000 5 H 1.083913 2.175334 3.386853 2.162129 0.000000 6 H 2.158310 3.388066 2.162323 1.086878 2.501868 7 C 2.512083 1.514042 2.534727 2.903805 3.466736 8 H 3.411755 2.155971 3.329903 3.861256 4.308454 9 H 2.950623 2.139226 3.236467 3.433842 3.757882 10 C 2.921419 2.542025 1.503247 2.521965 3.998789 11 H 3.829574 3.269206 2.145194 3.387487 4.911370 12 H 3.538063 3.317927 2.134663 3.038917 4.551853 13 H 3.383208 3.777856 1.087272 2.162288 4.291411 14 H 2.168764 1.093216 3.798087 3.390272 2.505070 15 C 2.991920 2.801322 2.241821 2.714525 3.790576 16 H 3.309296 3.532385 2.407502 2.716131 3.973057 17 C 2.605084 1.986986 2.959675 3.023631 3.254406 18 H 2.742957 2.333452 3.744919 3.437107 3.029748 19 C 4.543974 3.619737 3.801911 4.599849 5.405495 20 H 5.494933 4.593232 4.783402 5.555857 6.283200 21 H 4.792431 3.747150 3.882621 4.831610 5.740262 22 O 3.764586 2.711453 3.854503 4.228223 4.456903 23 O 4.167970 3.672419 2.901399 3.820117 5.067484 6 7 8 9 10 6 H 0.000000 7 C 3.984348 0.000000 8 H 4.947262 1.108042 0.000000 9 H 4.443674 1.109142 1.769154 0.000000 10 C 3.483998 1.541028 2.191386 2.179930 0.000000 11 H 4.293992 2.191978 2.321125 2.935668 1.109956 12 H 3.862407 2.180385 2.869309 2.288087 1.109707 13 H 2.504052 3.508237 4.195610 4.185525 2.198922 14 H 4.296782 2.199381 2.480097 2.566710 3.514172 15 C 3.386277 3.120620 3.336885 4.192640 2.799658 16 H 3.047697 3.968340 4.333467 4.976932 3.412914 17 C 3.841953 2.718579 2.789311 3.741934 3.138810 18 H 4.097946 3.466407 3.577087 4.360118 4.075223 19 C 5.485946 3.319343 2.746746 4.351329 3.366347 20 H 6.373084 4.396084 3.747349 5.412384 4.441264 21 H 5.798987 3.007742 2.260447 3.898776 3.042243 22 O 5.144481 2.914994 2.415581 3.909029 3.519149 23 O 4.543363 3.470734 3.338272 4.551494 2.959488 11 12 13 14 15 11 H 0.000000 12 H 1.769019 0.000000 13 H 2.472096 2.586223 0.000000 14 H 4.147406 4.238873 4.862958 0.000000 15 C 2.780031 3.861461 2.654376 3.573501 0.000000 16 H 3.455290 4.357956 2.492185 4.350582 1.070447 17 C 3.309299 4.219801 3.721073 2.413257 1.417684 18 H 4.362280 5.110796 4.525375 2.401695 2.253003 19 C 2.760790 4.369296 4.220507 4.026064 2.307710 20 H 3.757157 5.428453 5.092370 4.883167 3.032609 21 H 2.289938 3.881262 4.315503 4.170057 2.994562 22 O 3.351384 4.573670 4.559453 2.837129 2.298660 23 O 2.393834 3.964048 3.054222 4.383451 1.402688 16 17 18 19 20 16 H 0.000000 17 C 2.283399 0.000000 18 H 2.820177 1.081054 0.000000 19 C 3.241545 2.322045 3.210521 0.000000 20 H 3.806760 3.059439 3.749009 1.098256 0.000000 21 H 3.955095 3.000049 3.959296 1.097689 1.861068 22 O 3.307722 1.425193 2.057775 1.447842 2.074060 23 O 2.060018 2.305592 3.265148 1.455690 2.077214 21 22 23 21 H 0.000000 22 O 2.082833 0.000000 23 O 2.083100 2.329057 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9054471 1.0970585 1.0221227 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3466817730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 6.975683 -3.368510 -1.170776 Rot= 1.000000 0.000006 0.000001 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651854912752E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=8.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.53D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.64D-05 Max=4.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.70D-06 Max=7.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.52D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=1.09D-07 Max=1.63D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.76D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.72D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002542346 0.004441330 -0.003077352 2 6 -0.015742693 0.003052320 -0.006230942 3 6 -0.014572173 -0.002656634 -0.004814397 4 6 0.001964579 -0.005301944 -0.002110783 5 1 0.000533191 -0.000167314 0.000688585 6 1 0.000570657 0.000164330 0.000607788 7 6 0.000487381 -0.000158716 0.000577861 8 1 0.000083780 0.000053067 0.000238480 9 1 0.000144187 -0.000089976 -0.000190155 10 6 0.000539299 0.000089542 0.000809290 11 1 0.000036344 -0.000020330 0.000211490 12 1 0.000113192 0.000021238 -0.000068271 13 1 -0.000115724 -0.000110703 -0.000125404 14 1 0.000235547 0.000065830 0.000064720 15 6 0.011812400 0.007916123 0.007417077 16 1 -0.001192242 -0.000673130 -0.000875770 17 6 0.012494318 -0.006911635 0.009414123 18 1 -0.001126418 0.000799945 -0.000722096 19 6 0.000797862 -0.000233623 -0.000417494 20 1 0.000078345 -0.000012318 -0.000054847 21 1 0.000016547 0.000020899 -0.000030970 22 8 -0.000033033 0.000310924 -0.000437949 23 8 0.000332307 -0.000599225 -0.000872986 ------------------------------------------------------------------- Cartesian Forces: Max 0.015742693 RMS 0.004119919 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 = 0.000012052 at pt 47 Maximum DWI gradient std dev = 0.021627369 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991248 -0.833108 -0.622773 2 6 0 0.974723 -1.340357 0.213754 3 6 0 1.229840 1.347497 0.013835 4 6 0 2.098290 0.552615 -0.736063 5 1 0 2.552365 -1.491042 -1.276186 6 1 0 2.736084 0.994155 -1.497162 7 6 0 0.689447 -0.621706 1.515305 8 1 0 -0.303611 -0.927718 1.899910 9 1 0 1.425859 -0.964474 2.270568 10 6 0 0.767153 0.911030 1.375862 11 1 0 -0.218456 1.371811 1.595605 12 1 0 1.465242 1.319199 2.135753 13 1 0 1.143439 2.412885 -0.185437 14 1 0 0.796270 -2.418059 0.250936 15 6 0 -0.596890 0.605362 -1.048936 16 1 0 -0.280705 1.232805 -1.855831 17 6 0 -0.602572 -0.801461 -0.870729 18 1 0 -0.456547 -1.571250 -1.614459 19 6 0 -2.342784 0.100481 0.374017 20 1 0 -3.385560 0.094290 0.029454 21 1 0 -2.195896 0.225644 1.454605 22 8 0 -1.716960 -1.135186 -0.047692 23 8 0 -1.646959 1.177408 -0.315181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410816 0.000000 3 C 2.395840 2.707325 0.000000 4 C 1.394461 2.397478 1.395847 0.000000 5 H 1.083827 2.175220 3.386818 2.162049 0.000000 6 H 2.158292 3.388151 2.162575 1.086742 2.501757 7 C 2.512120 1.513894 2.534600 2.903881 3.466790 8 H 3.411635 2.155813 3.329468 3.861200 4.308308 9 H 2.950990 2.138994 3.236739 3.434175 3.758425 10 C 2.921466 2.542110 1.503230 2.522026 3.998787 11 H 3.829576 3.269410 2.144796 3.387487 4.911269 12 H 3.538159 3.317820 2.135123 3.039034 4.551991 13 H 3.383269 3.778180 1.087302 2.162298 4.291323 14 H 2.168735 1.093010 3.797844 3.390329 2.505062 15 C 2.991532 2.801816 2.239908 2.713792 3.790034 16 H 3.309108 3.532767 2.406356 2.715907 3.972609 17 C 2.605837 1.988560 2.959428 3.024287 3.254773 18 H 2.742261 2.333282 3.743572 3.436506 3.028929 19 C 4.544118 3.620436 3.801109 4.599983 5.405424 20 H 5.495045 4.593935 4.782540 5.555959 6.283067 21 H 4.792559 3.747652 3.882015 4.831766 5.740228 22 O 3.764674 2.712122 3.853717 4.228316 4.456789 23 O 4.168133 3.673163 2.900544 3.820261 5.067394 6 7 8 9 10 6 H 0.000000 7 C 3.984304 0.000000 8 H 4.947063 1.108029 0.000000 9 H 4.443951 1.109150 1.769126 0.000000 10 C 3.483943 1.541027 2.191382 2.179888 0.000000 11 H 4.293848 2.191996 2.321139 2.935571 1.109969 12 H 3.862481 2.180350 2.869338 2.287988 1.109669 13 H 2.503984 3.508187 4.195504 4.185484 2.198821 14 H 4.296734 2.199300 2.479913 2.566750 3.514135 15 C 3.385377 3.120207 3.336471 4.192256 2.798873 16 H 3.047394 3.967992 4.332894 4.976702 3.412533 17 C 3.842301 2.719335 2.789580 3.742840 3.139418 18 H 4.097310 3.465596 3.576075 4.359480 4.074454 19 C 5.485879 3.319416 2.746593 4.351288 3.366362 20 H 6.372976 4.396144 3.747201 5.412331 4.441272 21 H 5.798961 3.007805 2.260372 3.898626 3.042304 22 O 5.144381 2.915033 2.415316 3.909065 3.519137 23 O 4.543316 3.470776 3.338078 4.551480 2.959479 11 12 13 14 15 11 H 0.000000 12 H 1.769002 0.000000 13 H 2.471984 2.586046 0.000000 14 H 4.147399 4.238768 4.863021 0.000000 15 C 2.779254 3.860595 2.653585 3.573744 0.000000 16 H 3.454794 4.357584 2.492185 4.350535 1.069923 17 C 3.309601 4.220425 3.721586 2.414184 1.418077 18 H 4.361514 5.109996 4.524974 2.401320 2.253254 19 C 2.760675 4.369216 4.220658 4.026396 2.308214 20 H 3.757050 5.428367 5.092533 4.883509 3.033282 21 H 2.289945 3.881205 4.315660 4.170257 2.994783 22 O 3.351264 4.573603 4.559569 2.837476 2.299251 23 O 2.393640 3.963960 3.054433 4.383748 1.402953 16 17 18 19 20 16 H 0.000000 17 C 2.283039 0.000000 18 H 2.819913 1.080293 0.000000 19 C 3.241381 2.321903 3.210392 0.000000 20 H 3.806657 3.059039 3.749079 1.098245 0.000000 21 H 3.954910 3.000134 3.958954 1.097684 1.861077 22 O 3.307503 1.424999 2.057560 1.447884 2.074075 23 O 2.059932 2.305494 3.265015 1.455657 2.077173 21 22 23 21 H 0.000000 22 O 2.082819 0.000000 23 O 2.083105 2.329064 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9053604 1.0970616 1.0221000 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3456235607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000004 0.000001 0.000010 Rot= 1.000000 0.000002 0.000001 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652344721232E-02 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002509219 0.004560800 -0.003021938 2 6 -0.015700285 0.003161613 -0.006333188 3 6 -0.014395238 -0.002733870 -0.004878344 4 6 0.001763415 -0.005415118 -0.002023073 5 1 0.000569855 -0.000201522 0.000666707 6 1 0.000604194 0.000195048 0.000592190 7 6 0.000507526 -0.000168950 0.000634912 8 1 0.000069714 0.000053186 0.000243872 9 1 0.000145929 -0.000088481 -0.000173592 10 6 0.000452188 0.000057973 0.000793810 11 1 0.000025135 -0.000026425 0.000252303 12 1 0.000133582 0.000032483 -0.000101823 13 1 -0.000171519 -0.000120111 -0.000156937 14 1 0.000233420 -0.000008087 0.000072932 15 6 0.011601499 0.007432194 0.007707190 16 1 -0.001146380 -0.000512819 -0.001081456 17 6 0.012635678 -0.006410120 0.009689475 18 1 -0.001127491 0.000600407 -0.000963968 19 6 0.000848979 -0.000205904 -0.000463832 20 1 0.000073659 -0.000005170 -0.000056593 21 1 0.000016198 0.000016202 -0.000029515 22 8 -0.000031319 0.000350291 -0.000496759 23 8 0.000382041 -0.000563618 -0.000872375 ------------------------------------------------------------------- Cartesian Forces: Max 0.015700285 RMS 0.004105589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001908 Magnitude of corrector gradient = 0.0340938026 Magnitude of analytic gradient = 0.0341035817 Magnitude of difference = 0.0001105500 Angle between gradients (degrees)= 0.1850 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011333 at pt 51 Maximum DWI gradient std dev = 0.040843919 at pt 4 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 = 0.25851 NET REACTION COORDINATE UP TO THIS POINT = 0.25851 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994085 -0.828006 -0.626194 2 6 0 0.956954 -1.336812 0.206573 3 6 0 1.213868 1.344560 0.008484 4 6 0 2.100311 0.546543 -0.738353 5 1 0 2.560189 -1.493855 -1.267066 6 1 0 2.744488 0.996867 -1.488997 7 6 0 0.690045 -0.621902 1.516024 8 1 0 -0.302681 -0.926957 1.903178 9 1 0 1.427800 -0.965690 2.268268 10 6 0 0.767691 0.911096 1.376780 11 1 0 -0.218113 1.371399 1.599046 12 1 0 1.467051 1.319652 2.134432 13 1 0 1.141216 2.411385 -0.187493 14 1 0 0.799563 -2.418257 0.252039 15 6 0 -0.584111 0.613647 -1.040415 16 1 0 -0.296408 1.225742 -1.870721 17 6 0 -0.588308 -0.808723 -0.859761 18 1 0 -0.471550 -1.563273 -1.627468 19 6 0 -2.341819 0.100266 0.373485 20 1 0 -3.384565 0.094201 0.028668 21 1 0 -2.195707 0.225855 1.454207 22 8 0 -1.716991 -1.134885 -0.048127 23 8 0 -1.646670 1.176945 -0.315901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424087 0.000000 3 C 2.394075 2.700926 0.000000 4 C 1.383202 2.397327 1.407260 0.000000 5 H 1.083765 2.183262 3.390606 2.157371 0.000000 6 H 2.153531 3.393567 2.169364 1.086841 2.507373 7 C 2.516365 1.515586 2.532595 2.904536 3.464582 8 H 3.417988 2.152471 3.324090 3.863063 4.309042 9 H 2.952548 2.147094 3.238772 3.432038 3.749646 10 C 2.922400 2.541318 1.503063 2.526374 3.998344 11 H 3.831826 3.264073 2.140368 3.393952 4.913577 12 H 3.537125 3.321692 2.141116 3.041646 4.547632 13 H 3.378386 3.773357 1.087106 2.168166 4.293001 14 H 2.174184 1.093784 3.793384 3.385685 2.502399 15 C 2.982790 2.781034 2.206162 2.702196 3.792038 16 H 3.318597 3.528846 2.413807 2.736390 3.990082 17 C 2.593005 1.950328 2.939101 3.013330 3.247820 18 H 2.760892 2.335726 3.737977 3.443301 3.053874 19 C 4.545450 3.602077 3.784760 4.600856 5.409465 20 H 5.496288 4.574739 4.765437 5.556690 6.288159 21 H 4.795107 3.733335 3.868697 4.833832 5.742933 22 O 3.768345 2.693628 3.839374 4.227932 4.461944 23 O 4.167878 3.656613 2.883747 3.823054 5.073022 6 7 8 9 10 6 H 0.000000 7 C 3.983880 0.000000 8 H 4.949060 1.108356 0.000000 9 H 4.438731 1.108307 1.768999 0.000000 10 C 3.482494 1.541265 2.191170 2.180097 0.000000 11 H 4.295729 2.192006 2.319933 2.935792 1.110446 12 H 3.855551 2.180779 2.869265 2.289594 1.109081 13 H 2.503049 3.508041 4.195267 4.185394 2.199395 14 H 4.298490 2.199215 2.482978 2.563165 3.514349 15 C 3.380481 3.112143 3.334277 4.182042 2.785440 16 H 3.073296 3.982075 4.344705 4.990641 3.431846 17 C 3.842346 2.704337 2.780178 3.724767 3.130275 18 H 4.112954 3.480952 3.591501 4.375088 4.084572 19 C 5.490288 3.319506 2.748314 4.351608 3.366466 20 H 6.378354 4.396303 3.748941 5.412766 4.441390 21 H 5.801935 3.008335 2.261437 3.900293 3.042577 22 O 5.150270 2.916084 2.418904 3.909479 3.519949 23 O 4.548720 3.471604 3.340213 4.552053 2.960571 11 12 13 14 15 11 H 0.000000 12 H 1.768924 0.000000 13 H 2.474079 2.586384 0.000000 14 H 4.148685 4.238031 4.861621 0.000000 15 C 2.770360 3.845174 2.633646 3.574553 0.000000 16 H 3.473705 4.377197 2.511129 4.357292 1.070907 17 C 3.306918 4.209474 3.716489 2.398517 1.433803 18 H 4.368859 5.120676 4.524649 2.424721 2.257495 19 C 2.761867 4.369820 4.217524 4.028150 2.313486 20 H 3.758157 5.429010 5.089083 4.885618 3.042253 21 H 2.290007 3.882640 4.313558 4.172311 2.995124 22 O 3.352801 4.574543 4.556842 2.840808 2.307687 23 O 2.397000 3.964815 3.051662 4.385441 1.404015 16 17 18 19 20 16 H 0.000000 17 C 2.290479 0.000000 18 H 2.805076 1.082753 0.000000 19 C 3.238344 2.328510 3.204542 0.000000 20 H 3.797997 3.069793 3.738404 1.098296 0.000000 21 H 3.957558 3.001421 3.958588 1.097761 1.860881 22 O 3.303403 1.427956 2.056444 1.446985 2.073005 23 O 2.059868 2.314907 3.257286 1.455241 2.076377 21 22 23 21 H 0.000000 22 O 2.082736 0.000000 23 O 2.083098 2.328349 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9085237 1.1000065 1.0245190 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4823118526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000082 -0.000015 -0.000111 Rot= 1.000000 0.000013 0.000008 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103989477504E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=7.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=3.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.76D-06 Max=5.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.78D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.09D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.90D-08 Max=1.04D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.54D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.08D-09 Max=1.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004500302 0.007610023 -0.005647089 2 6 -0.030316477 0.006025406 -0.012592040 3 6 -0.027467638 -0.005020035 -0.009328435 4 6 0.003569835 -0.009331889 -0.004009113 5 1 0.001125057 -0.000399309 0.001390603 6 1 0.001226298 0.000391142 0.001275141 7 6 0.000965901 -0.000315749 0.001147310 8 1 0.000148297 0.000126345 0.000498227 9 1 0.000294855 -0.000204754 -0.000375751 10 6 0.000957211 0.000111235 0.001624982 11 1 0.000064133 -0.000073986 0.000512546 12 1 0.000269568 0.000072857 -0.000208418 13 1 -0.000300237 -0.000237209 -0.000289552 14 1 0.000477890 0.000072589 0.000142989 15 6 0.022078317 0.014279545 0.014441092 16 1 -0.002369154 -0.001291780 -0.001904788 17 6 0.024309798 -0.012498767 0.018674721 18 1 -0.002077519 0.001389150 -0.001562978 19 6 0.001732260 -0.000324690 -0.000957550 20 1 0.000155362 -0.000021591 -0.000121562 21 1 0.000023124 0.000031413 -0.000057621 22 8 0.000044136 0.000695178 -0.001052502 23 8 0.000588682 -0.001085126 -0.001600214 ------------------------------------------------------------------- Cartesian Forces: Max 0.030316477 RMS 0.007844293 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 = 0.000014808 at pt 13 Maximum DWI gradient std dev = 0.011212809 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 0.51727 # 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 1.996628 -0.823705 -0.629444 2 6 0 0.939253 -1.333294 0.199151 3 6 0 1.197619 1.341572 0.002879 4 6 0 2.102391 0.541230 -0.740669 5 1 0 2.568262 -1.496896 -1.257278 6 1 0 2.753476 0.999822 -1.480007 7 6 0 0.690599 -0.622079 1.516648 8 1 0 -0.301617 -0.926040 1.906751 9 1 0 1.429954 -0.967237 2.265462 10 6 0 0.768256 0.911149 1.377731 11 1 0 -0.217666 1.370860 1.602784 12 1 0 1.469068 1.320211 2.132844 13 1 0 1.139002 2.409853 -0.189519 14 1 0 0.802727 -2.418046 0.253054 15 6 0 -0.571053 0.621931 -1.031761 16 1 0 -0.312672 1.217026 -1.884918 17 6 0 -0.574170 -0.815865 -0.848755 18 1 0 -0.485361 -1.554287 -1.638723 19 6 0 -2.340768 0.100097 0.372904 20 1 0 -3.383458 0.094015 0.027767 21 1 0 -2.195561 0.226061 1.453794 22 8 0 -1.716937 -1.134576 -0.048605 23 8 0 -1.646430 1.176468 -0.316586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436764 0.000000 3 C 2.393047 2.694473 0.000000 4 C 1.373537 2.397914 1.418458 0.000000 5 H 1.083572 2.191260 3.394637 2.153574 0.000000 6 H 2.149774 3.399177 2.176335 1.086664 2.513467 7 C 2.520333 1.517714 2.530710 2.905500 3.462021 8 H 3.424134 2.149771 3.318810 3.865355 4.309659 9 H 2.953338 2.155093 3.240966 3.429938 3.739784 10 C 2.923588 2.540829 1.503275 2.530687 3.997746 11 H 3.834326 3.259002 2.136255 3.400401 4.915829 12 H 3.536231 3.325802 2.147299 3.043844 4.542824 13 H 3.374159 3.768568 1.087049 2.173393 4.294832 14 H 2.178561 1.094638 3.788569 3.381409 2.499347 15 C 2.974005 2.760267 2.171766 2.690456 3.794152 16 H 3.327711 3.523463 2.420799 2.756544 4.007379 17 C 2.580147 1.912143 2.918742 3.002894 3.241230 18 H 2.777168 2.335839 3.730051 3.448790 3.077890 19 C 4.546550 3.583760 3.768071 4.601772 5.413544 20 H 5.497223 4.555482 4.747977 5.557431 6.293275 21 H 4.797535 3.719244 3.855281 4.836052 5.745651 22 O 3.771549 2.675111 3.824735 4.227830 4.467113 23 O 4.167786 3.640143 2.866693 3.825837 5.078917 6 7 8 9 10 6 H 0.000000 7 C 3.983211 0.000000 8 H 4.951027 1.108632 0.000000 9 H 4.432784 1.107476 1.768816 0.000000 10 C 3.480751 1.541465 2.190834 2.180423 0.000000 11 H 4.297552 2.191841 2.318446 2.936067 1.110867 12 H 3.847733 2.181330 2.869161 2.291623 1.108452 13 H 2.502014 3.507802 4.194986 4.185250 2.199963 14 H 4.300087 2.198804 2.486035 2.558915 3.514203 15 C 3.375829 3.103823 3.332216 4.171471 2.771832 16 H 3.100386 3.994936 4.355412 5.003340 3.450630 17 C 3.842971 2.689298 2.771144 3.706450 3.121206 18 H 4.127800 3.494032 3.605391 4.388134 4.092545 19 C 5.494916 3.319468 2.750233 4.351933 3.366528 20 H 6.384030 4.396305 3.750845 5.413176 4.441491 21 H 5.805073 3.008855 2.262638 3.902195 3.042917 22 O 5.156468 2.917001 2.422816 3.909710 3.520740 23 O 4.554550 3.472350 3.342497 4.552645 2.961725 11 12 13 14 15 11 H 0.000000 12 H 1.768786 0.000000 13 H 2.476369 2.586432 0.000000 14 H 4.149552 4.237002 4.859790 0.000000 15 C 2.761631 3.829415 2.613489 3.574840 0.000000 16 H 3.492385 4.396323 2.530725 4.362200 1.071810 17 C 3.304376 4.198521 3.711443 2.382606 1.449400 18 H 4.374415 5.129059 4.522516 2.446236 2.260901 19 C 2.763151 4.370460 4.214272 4.029512 2.318897 20 H 3.759421 5.429725 5.085564 4.887264 3.051380 21 H 2.290160 3.884299 4.311466 4.174064 2.995618 22 O 3.354415 4.575514 4.554033 2.843765 2.316239 23 O 2.400653 3.965690 3.048936 4.386729 1.405496 16 17 18 19 20 16 H 0.000000 17 C 2.296664 0.000000 18 H 2.787582 1.084990 0.000000 19 C 3.233955 2.335017 3.197837 0.000000 20 H 3.788040 3.080304 3.727339 1.098344 0.000000 21 H 3.959076 3.002707 3.957030 1.097851 1.860669 22 O 3.297581 1.430990 2.054608 1.446116 2.071849 23 O 2.059179 2.324292 3.248561 1.454674 2.075464 21 22 23 21 H 0.000000 22 O 2.082694 0.000000 23 O 2.083043 2.327597 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9117097 1.1030033 1.0268999 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6284025828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000058 -0.000022 -0.000070 Rot= 1.000000 0.000017 0.000010 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.163682819191E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.01D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.15D-04 Max=7.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.61D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.94D-06 Max=6.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.21D-06 Max=1.51D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.52D-07 Max=2.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=4.01D-08 Max=5.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=8.29D-09 Max=1.15D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-10 Max=5.08D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005122050 0.008375178 -0.006998410 2 6 -0.040323181 0.008260686 -0.017667256 3 6 -0.037678063 -0.007397113 -0.013716884 4 6 0.004507220 -0.010632028 -0.005119904 5 1 0.001551879 -0.000591472 0.001982531 6 1 0.001757115 0.000583953 0.001845468 7 6 0.001130597 -0.000386726 0.001276953 8 1 0.000226211 0.000193540 0.000752463 9 1 0.000457268 -0.000345625 -0.000631839 10 6 0.001215232 0.000086937 0.002184138 11 1 0.000101324 -0.000117629 0.000791525 12 1 0.000435235 0.000121906 -0.000377049 13 1 -0.000482464 -0.000332199 -0.000418115 14 1 0.000557562 0.000135049 0.000155269 15 6 0.030660346 0.018599814 0.020315544 16 1 -0.003154201 -0.001895186 -0.002479856 17 6 0.032418509 -0.015684086 0.025289601 18 1 -0.002508660 0.001919823 -0.001840545 19 6 0.002586068 -0.000356893 -0.001430224 20 1 0.000226249 -0.000042047 -0.000184430 21 1 0.000029175 0.000039752 -0.000082956 22 8 0.000376950 0.000959473 -0.001547908 23 8 0.000787582 -0.001495106 -0.002098118 ------------------------------------------------------------------- Cartesian Forces: Max 0.040323181 RMS 0.010555460 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 = 0.000017098 at pt 19 Maximum DWI gradient std dev = 0.006663969 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 0.77603 # 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 1.998662 -0.820344 -0.632361 2 6 0 0.921838 -1.329672 0.191354 3 6 0 1.180986 1.338200 -0.003363 4 6 0 2.104270 0.536896 -0.742822 5 1 0 2.576450 -1.500165 -1.246820 6 1 0 2.762894 1.003035 -1.470213 7 6 0 0.691045 -0.622238 1.517127 8 1 0 -0.300351 -0.925018 1.910850 9 1 0 1.432521 -0.969212 2.261816 10 6 0 0.768754 0.911166 1.378655 11 1 0 -0.217078 1.370234 1.607178 12 1 0 1.471586 1.320905 2.130545 13 1 0 1.136142 2.408074 -0.191810 14 1 0 0.805248 -2.417396 0.253731 15 6 0 -0.557464 0.629880 -1.022642 16 1 0 -0.328622 1.207177 -1.897918 17 6 0 -0.560164 -0.822379 -0.837693 18 1 0 -0.497484 -1.544671 -1.648038 19 6 0 -2.339583 0.099961 0.372251 20 1 0 -3.382225 0.093770 0.026758 21 1 0 -2.195406 0.226253 1.453345 22 8 0 -1.716747 -1.134255 -0.049132 23 8 0 -1.646156 1.175972 -0.317262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448265 0.000000 3 C 2.392394 2.687493 0.000000 4 C 1.365817 2.398939 1.428756 0.000000 5 H 1.083308 2.198898 3.398503 2.150950 0.000000 6 H 2.147268 3.404676 2.183213 1.086356 2.520055 7 C 2.523769 1.520329 2.528884 2.906573 3.459033 8 H 3.429919 2.148059 3.313719 3.867994 4.310181 9 H 2.952785 2.162762 3.243217 3.427457 3.728406 10 C 2.924891 2.540565 1.504083 2.534629 3.996924 11 H 3.837144 3.254409 2.132945 3.406701 4.918160 12 H 3.535026 3.329901 2.153674 3.044864 4.537153 13 H 3.370565 3.763441 1.087269 2.177658 4.296728 14 H 2.181736 1.095731 3.783091 3.377635 2.496022 15 C 2.964667 2.738972 2.136084 2.678017 3.795888 16 H 3.335975 3.516293 2.425989 2.775336 4.024062 17 C 2.567052 1.874197 2.897552 2.992631 3.234985 18 H 2.790519 2.333252 3.719297 3.452747 3.100327 19 C 4.547151 3.565592 3.750830 4.602405 5.417488 20 H 5.497635 4.536325 4.729948 5.557899 6.298289 21 H 4.799556 3.705500 3.841672 4.838064 5.748219 22 O 3.773985 2.656719 3.809461 4.227781 4.472124 23 O 4.167645 3.623746 2.849137 3.828213 5.084898 6 7 8 9 10 6 H 0.000000 7 C 3.982245 0.000000 8 H 4.953025 1.108856 0.000000 9 H 4.425799 1.106679 1.768608 0.000000 10 C 3.478661 1.541603 2.190385 2.180913 0.000000 11 H 4.299466 2.191516 2.316750 2.936449 1.111229 12 H 3.838486 2.182047 2.869180 2.294208 1.107790 13 H 2.500954 3.507331 4.194544 4.184995 2.200470 14 H 4.301594 2.198136 2.489093 2.554038 3.513703 15 C 3.371104 3.094673 3.330044 4.159903 2.757571 16 H 3.127632 4.006122 4.365062 5.014148 3.468110 17 C 3.843818 2.674090 2.762702 3.687723 3.111815 18 H 4.141558 3.504533 3.617805 4.398071 4.098214 19 C 5.499590 3.319190 2.752514 4.352281 3.366401 20 H 6.389850 4.396067 3.753089 5.413612 4.441439 21 H 5.808212 3.009253 2.264060 3.904435 3.043177 22 O 5.162816 2.917669 2.427239 3.909681 3.521369 23 O 4.560584 3.472902 3.345121 4.553208 2.962776 11 12 13 14 15 11 H 0.000000 12 H 1.768596 0.000000 13 H 2.478846 2.586077 0.000000 14 H 4.150073 4.235720 4.857279 0.000000 15 C 2.753169 3.812761 2.592404 3.573794 0.000000 16 H 3.510660 4.413865 2.549214 4.364950 1.073196 17 C 3.301916 4.187136 3.705461 2.366355 1.463991 18 H 4.378554 5.134828 4.518134 2.464850 2.263491 19 C 2.764718 4.371191 4.210251 4.030024 2.324326 20 H 3.761016 5.430585 5.081281 4.887986 3.060707 21 H 2.290445 3.886346 4.308838 4.175150 2.996044 22 O 3.356313 4.576491 4.550542 2.845810 2.324615 23 O 2.404885 3.966494 3.045487 4.387221 1.407490 16 17 18 19 20 16 H 0.000000 17 C 2.301475 0.000000 18 H 2.768325 1.087334 0.000000 19 C 3.228554 2.341155 3.190567 0.000000 20 H 3.777372 3.090410 3.716337 1.098411 0.000000 21 H 3.959552 3.003747 3.954452 1.097952 1.860441 22 O 3.290472 1.434148 2.052205 1.445261 2.070658 23 O 2.057994 2.333159 3.239184 1.453984 2.074475 21 22 23 21 H 0.000000 22 O 2.082675 0.000000 23 O 2.082952 2.326806 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9152532 1.1062073 1.0293778 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7996683791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000027 -0.000029 -0.000030 Rot= 1.000000 0.000020 0.000012 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.237368055253E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.92D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.63D-04 Max=7.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.14D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.25D-06 Max=4.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=1.35D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.05D-07 Max=2.27D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=3.59D-08 Max=3.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.97D-09 Max=6.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004675917 0.007562333 -0.007286549 2 6 -0.045779219 0.009736313 -0.021200161 3 6 -0.044828630 -0.009597845 -0.017600869 4 6 0.004653816 -0.010072489 -0.005475460 5 1 0.001814173 -0.000733363 0.002433516 6 1 0.002119841 0.000733168 0.002306007 7 6 0.001022614 -0.000409224 0.001055138 8 1 0.000309670 0.000236678 0.000980020 9 1 0.000623054 -0.000490015 -0.000922146 10 6 0.001201307 -0.000003292 0.002383796 11 1 0.000153212 -0.000148149 0.001067459 12 1 0.000625554 0.000168302 -0.000612124 13 1 -0.000723059 -0.000442804 -0.000545833 14 1 0.000479819 0.000232372 0.000102699 15 6 0.036967925 0.020742719 0.024832695 16 1 -0.003518116 -0.002401912 -0.002589399 17 6 0.036990157 -0.016424809 0.029358666 18 1 -0.002504112 0.002293728 -0.001754247 19 6 0.003352079 -0.000321705 -0.001838722 20 1 0.000289792 -0.000059082 -0.000237733 21 1 0.000037473 0.000040959 -0.000105042 22 8 0.000943469 0.001149122 -0.001958895 23 8 0.001093265 -0.001791004 -0.002392815 ------------------------------------------------------------------- Cartesian Forces: Max 0.045779219 RMS 0.012251124 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 = 0.000014492 at pt 45 Maximum DWI gradient std dev = 0.004712458 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.03479 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.000194 -0.817800 -0.634946 2 6 0 0.904865 -1.325996 0.183310 3 6 0 1.163901 1.334400 -0.010290 4 6 0 2.105892 0.533427 -0.744777 5 1 0 2.584642 -1.503607 -1.235735 6 1 0 2.772592 1.006477 -1.459628 7 6 0 0.691374 -0.622386 1.517433 8 1 0 -0.298855 -0.923970 1.915451 9 1 0 1.435537 -0.971587 2.257270 10 6 0 0.769156 0.911140 1.379500 11 1 0 -0.216300 1.369573 1.612302 12 1 0 1.474708 1.321711 2.127365 13 1 0 1.132445 2.405977 -0.194427 14 1 0 0.806942 -2.416332 0.254009 15 6 0 -0.543320 0.637496 -1.013023 16 1 0 -0.343765 1.196391 -1.909289 17 6 0 -0.546422 -0.828173 -0.826657 18 1 0 -0.507729 -1.534622 -1.655441 19 6 0 -2.338257 0.099859 0.371529 20 1 0 -3.380858 0.093493 0.025643 21 1 0 -2.195222 0.226419 1.452854 22 8 0 -1.716403 -1.133925 -0.049706 23 8 0 -1.645808 1.175461 -0.317929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458612 0.000000 3 C 2.391975 2.679979 0.000000 4 C 1.359798 2.400264 1.438185 0.000000 5 H 1.082986 2.206101 3.402132 2.149360 0.000000 6 H 2.145853 3.409996 2.189977 1.085945 2.527048 7 C 2.526644 1.523329 2.527100 2.907639 3.455567 8 H 3.435319 2.147296 3.308832 3.870869 4.310511 9 H 2.950831 2.169915 3.245488 3.424432 3.715450 10 C 2.926205 2.540485 1.505486 2.538126 3.995803 11 H 3.840256 3.250403 2.130492 3.412849 4.920544 12 H 3.533271 3.333830 2.160169 3.044501 4.530432 13 H 3.367459 3.757938 1.087737 2.181038 4.298609 14 H 2.183894 1.097005 3.776938 3.374303 2.492512 15 C 2.954706 2.717305 2.098988 2.664791 3.797112 16 H 3.342911 3.507204 2.428641 2.792208 4.039706 17 C 2.553843 1.836870 2.875480 2.982521 3.229105 18 H 2.800879 2.328078 3.705693 3.455019 3.120877 19 C 4.547223 3.547721 3.732959 4.602671 5.421192 20 H 5.497504 4.517436 4.711260 5.558013 6.303093 21 H 4.801126 3.692191 3.827808 4.839775 5.750530 22 O 3.775649 2.638604 3.793459 4.227662 4.476864 23 O 4.167363 3.607555 2.830966 3.830099 5.090823 6 7 8 9 10 6 H 0.000000 7 C 3.980899 0.000000 8 H 4.954954 1.109019 0.000000 9 H 4.417667 1.105929 1.768395 0.000000 10 C 3.476131 1.541681 2.189868 2.181560 0.000000 11 H 4.301403 2.191067 2.314963 2.936934 1.111523 12 H 3.827583 2.182921 2.869410 2.297308 1.107101 13 H 2.499883 3.506564 4.193894 4.184569 2.200854 14 H 4.303016 2.197234 2.492052 2.548623 3.512866 15 C 3.366136 3.084636 3.327747 4.147269 2.742561 16 H 3.154353 4.015207 4.373395 5.022575 3.483690 17 C 3.844795 2.658805 2.754927 3.668697 3.102110 18 H 4.154038 3.512428 3.628745 4.404838 4.101592 19 C 5.504167 3.318644 2.755192 4.352647 3.366036 20 H 6.395663 4.395565 3.755709 5.414076 4.441181 21 H 5.811214 3.009498 2.265745 3.907008 3.043314 22 O 5.169165 2.918045 2.432152 3.909375 3.521778 23 O 4.566650 3.473216 3.348116 4.553696 2.963644 11 12 13 14 15 11 H 0.000000 12 H 1.768358 0.000000 13 H 2.481434 2.585245 0.000000 14 H 4.150308 4.234187 4.854040 0.000000 15 C 2.745033 3.795078 2.570178 3.571335 0.000000 16 H 3.528150 4.429122 2.565745 4.365289 1.074932 17 C 3.299634 4.175310 3.698383 2.349825 1.477473 18 H 4.381486 5.137929 4.511436 2.480276 2.265406 19 C 2.766657 4.372023 4.205265 4.029554 2.329771 20 H 3.763016 5.431599 5.076014 4.887642 3.070242 21 H 2.290929 3.888832 4.305505 4.175446 2.996383 22 O 3.358583 4.577441 4.546183 2.846766 2.332816 23 O 2.409764 3.967174 3.041071 4.386806 1.409980 16 17 18 19 20 16 H 0.000000 17 C 2.304783 0.000000 18 H 2.747682 1.089702 0.000000 19 C 3.222190 2.346819 3.182918 0.000000 20 H 3.766202 3.099985 3.705627 1.098497 0.000000 21 H 3.958882 3.004476 3.950999 1.098063 1.860197 22 O 3.282157 1.437355 2.049350 1.444425 2.069455 23 O 2.056254 2.341368 3.229352 1.453188 2.073425 21 22 23 21 H 0.000000 22 O 2.082664 0.000000 23 O 2.082836 2.325981 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9192229 1.1096456 1.0319780 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9998462568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000006 -0.000037 0.000010 Rot= 1.000000 0.000022 0.000013 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.319360208114E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.84D-03 Max=2.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.26D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.63D-06 Max=5.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.31D-07 Max=1.25D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.58D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.72D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.76D-09 Max=4.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003665438 0.006107382 -0.006938725 2 6 -0.047874951 0.010551442 -0.023313843 3 6 -0.049702427 -0.011563854 -0.020918245 4 6 0.004232609 -0.008675082 -0.005311839 5 1 0.001947445 -0.000826962 0.002767413 6 1 0.002337615 0.000842248 0.002672691 7 6 0.000764575 -0.000415966 0.000615834 8 1 0.000393563 0.000251458 0.001169197 9 1 0.000780435 -0.000617939 -0.001212987 10 6 0.000997493 -0.000133530 0.002271346 11 1 0.000217252 -0.000161244 0.001329104 12 1 0.000829525 0.000205172 -0.000889370 13 1 -0.001000020 -0.000557581 -0.000672264 14 1 0.000301995 0.000333826 0.000011611 15 6 0.041385649 0.021439970 0.028222308 16 1 -0.003533190 -0.002769622 -0.002378988 17 6 0.038891950 -0.015563865 0.031454818 18 1 -0.002230462 0.002530758 -0.001470149 19 6 0.004024451 -0.000249890 -0.002174574 20 1 0.000345712 -0.000068399 -0.000281603 21 1 0.000049260 0.000036262 -0.000123312 22 8 0.001642904 0.001286341 -0.002286457 23 8 0.001533177 -0.001980928 -0.002541963 ------------------------------------------------------------------- Cartesian Forces: Max 0.049702427 RMS 0.013213387 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 = 0.000010572 at pt 45 Maximum DWI gradient std dev = 0.003477063 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.29354 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.001254 -0.815924 -0.637213 2 6 0 0.888466 -1.322325 0.175162 3 6 0 1.146305 1.330162 -0.017907 4 6 0 2.107218 0.530677 -0.746517 5 1 0 2.592761 -1.507168 -1.224043 6 1 0 2.782441 1.010120 -1.448241 7 6 0 0.691586 -0.622529 1.517553 8 1 0 -0.297103 -0.922969 1.920507 9 1 0 1.439014 -0.974309 2.251819 10 6 0 0.769448 0.911068 1.380220 11 1 0 -0.215286 1.368928 1.618191 12 1 0 1.478513 1.322603 2.123171 13 1 0 1.127779 2.403523 -0.197419 14 1 0 0.807720 -2.414915 0.253860 15 6 0 -0.528643 0.644806 -1.002894 16 1 0 -0.357667 1.184916 -1.918762 17 6 0 -0.533075 -0.833208 -0.815732 18 1 0 -0.516031 -1.524290 -1.661066 19 6 0 -2.336783 0.099790 0.370740 20 1 0 -3.379347 0.093211 0.024422 21 1 0 -2.194991 0.226549 1.452323 22 8 0 -1.715888 -1.133580 -0.050325 23 8 0 -1.645349 1.174939 -0.318586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467887 0.000000 3 C 2.391686 2.671974 0.000000 4 C 1.355178 2.401763 1.446860 0.000000 5 H 1.082622 2.212818 3.405502 2.148626 0.000000 6 H 2.145334 3.415096 2.196639 1.085453 2.534361 7 C 2.528962 1.526594 2.525353 2.908593 3.451580 8 H 3.440325 2.147391 3.304160 3.873870 4.310545 9 H 2.947491 2.176401 3.247756 3.420745 3.700904 10 C 2.927436 2.540546 1.507455 2.541130 3.994311 11 H 3.843627 3.247067 2.128907 3.418850 4.922941 12 H 3.530761 3.337445 2.166711 3.042619 4.522499 13 H 3.364701 3.752071 1.088427 2.183658 4.300423 14 H 2.185248 1.098392 3.770159 3.371344 2.488891 15 C 2.944117 2.695481 2.060427 2.650758 3.797770 16 H 3.348169 3.496230 2.428225 2.806750 4.054008 17 C 2.540667 1.800524 2.852544 2.972561 3.223630 18 H 2.808341 2.320589 3.689339 3.455535 3.139406 19 C 4.546764 3.530283 3.714399 4.602507 5.424578 20 H 5.496831 4.498966 4.691840 5.557708 6.307611 21 H 4.802227 3.679383 3.813633 4.841116 5.752502 22 O 3.776570 2.620902 3.776668 4.227360 4.481254 23 O 4.166866 3.591705 2.812087 3.831444 5.096581 6 7 8 9 10 6 H 0.000000 7 C 3.979090 0.000000 8 H 4.956701 1.109118 0.000000 9 H 4.408310 1.105234 1.768193 0.000000 10 C 3.473060 1.541701 2.189322 2.182349 0.000000 11 H 4.303267 2.190536 2.313197 2.937507 1.111740 12 H 3.814821 2.183934 2.869927 2.300851 1.106396 13 H 2.498806 3.505480 4.193024 4.183943 2.201084 14 H 4.304363 2.196145 2.494844 2.542778 3.511739 15 C 3.360813 3.073719 3.325327 4.133565 2.726750 16 H 3.179972 4.021946 4.380277 5.028325 3.496950 17 C 3.845851 2.643558 2.747861 3.649508 3.092130 18 H 4.165147 3.517830 3.638293 4.408553 4.102784 19 C 5.508525 3.317822 2.758280 4.353020 3.365396 20 H 6.401335 4.394795 3.758721 5.414563 4.440672 21 H 5.813956 3.009571 2.267723 3.909891 3.043298 22 O 5.175382 2.918107 2.437516 3.908790 3.521922 23 O 4.572594 3.473265 3.351496 4.554069 2.964256 11 12 13 14 15 11 H 0.000000 12 H 1.768080 0.000000 13 H 2.484079 2.583900 0.000000 14 H 4.150350 4.232414 4.850097 0.000000 15 C 2.737267 3.776290 2.546686 3.567518 0.000000 16 H 3.544596 4.441592 2.579646 4.363164 1.076924 17 C 3.297631 4.163071 3.690146 2.333143 1.489823 18 H 4.383455 5.138429 4.502454 2.492483 2.266787 19 C 2.769042 4.372959 4.199188 4.028064 2.335226 20 H 3.765479 5.432767 5.069609 4.886191 3.079959 21 H 2.291676 3.891788 4.301357 4.174915 2.996622 22 O 3.361294 4.578332 4.540835 2.846567 2.340853 23 O 2.415329 3.967682 3.035514 4.385465 1.412924 16 17 18 19 20 16 H 0.000000 17 C 2.306571 0.000000 18 H 2.726038 1.092004 0.000000 19 C 3.214998 2.351927 3.175060 0.000000 20 H 3.754774 3.108919 3.695370 1.098599 0.000000 21 H 3.957074 3.004850 3.946838 1.098178 1.859940 22 O 3.272804 1.440527 2.046166 1.443610 2.068260 23 O 2.053969 2.348822 3.219232 1.452307 2.072326 21 22 23 21 H 0.000000 22 O 2.082653 0.000000 23 O 2.082707 2.325124 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9236498 1.1133302 1.0347138 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2307280728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000043 -0.000045 0.000049 Rot= 1.000000 0.000023 0.000014 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.405733415400E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.90D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.71D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.48D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=9.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-07 Max=1.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.77D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002474739 0.004607683 -0.006278193 2 6 -0.047603049 0.010778303 -0.024157400 3 6 -0.053004630 -0.013241074 -0.023644692 4 6 0.003460062 -0.007123894 -0.004847129 5 1 0.001989236 -0.000878761 0.003008397 6 1 0.002440624 0.000918485 0.002964477 7 6 0.000460804 -0.000427187 0.000074893 8 1 0.000473628 0.000239008 0.001312770 9 1 0.000920081 -0.000716494 -0.001477028 10 6 0.000685360 -0.000282775 0.001908751 11 1 0.000290830 -0.000156860 0.001565938 12 1 0.001035226 0.000228938 -0.001187049 13 1 -0.001288009 -0.000666783 -0.000793538 14 1 0.000077817 0.000414725 -0.000093465 15 6 0.044308785 0.021325525 0.030700935 16 1 -0.003290369 -0.002990136 -0.001980341 17 6 0.038836509 -0.013804378 0.032068479 18 1 -0.001824275 0.002654759 -0.001125012 19 6 0.004602989 -0.000157119 -0.002436512 20 1 0.000394677 -0.000068298 -0.000317770 21 1 0.000064415 0.000026748 -0.000137754 22 8 0.002394990 0.001393117 -0.002542442 23 8 0.002099561 -0.002073532 -0.002586316 ------------------------------------------------------------------- Cartesian Forces: Max 0.053004630 RMS 0.013668073 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 = 0.000007767 at pt 45 Maximum DWI gradient std dev = 0.002691023 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.55228 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.001891 -0.814569 -0.639187 2 6 0 0.872773 -1.318737 0.167072 3 6 0 1.128133 1.325489 -0.026200 4 6 0 2.108219 0.528492 -0.748038 5 1 0 2.600761 -1.510797 -1.211763 6 1 0 2.792331 1.013949 -1.436029 7 6 0 0.691694 -0.622676 1.517485 8 1 0 -0.295082 -0.922083 1.925951 9 1 0 1.442941 -0.977305 2.245504 10 6 0 0.769618 0.910945 1.380772 11 1 0 -0.213987 1.368344 1.624858 12 1 0 1.483061 1.323547 2.117858 13 1 0 1.122066 2.400699 -0.200823 14 1 0 0.807566 -2.413244 0.253294 15 6 0 -0.513468 0.651859 -0.992258 16 1 0 -0.369977 1.173025 -1.926210 17 6 0 -0.520253 -0.837472 -0.805012 18 1 0 -0.522448 -1.513783 -1.665157 19 6 0 -2.335158 0.099756 0.369889 20 1 0 -3.377682 0.092955 0.023092 21 1 0 -2.194699 0.226630 1.451751 22 8 0 -1.715192 -1.133218 -0.050990 23 8 0 -1.644743 1.174417 -0.319231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476194 0.000000 3 C 2.391454 2.663550 0.000000 4 C 1.351653 2.403333 1.454931 0.000000 5 H 1.082230 2.219013 3.408623 2.148566 0.000000 6 H 2.145514 3.419951 2.203231 1.084900 2.541916 7 C 2.530745 1.530001 2.523646 2.909351 3.447041 8 H 3.444935 2.148226 3.299700 3.876885 4.310191 9 H 2.942847 2.182096 3.250016 3.416330 3.684814 10 C 2.928502 2.540707 1.509950 2.543610 3.992387 11 H 3.847223 3.244471 2.128172 3.424709 4.925310 12 H 3.527325 3.340611 2.173238 3.039127 4.513218 13 H 3.362172 3.745891 1.089314 2.185658 4.302132 14 H 2.186023 1.099832 3.762845 3.368705 2.485227 15 C 2.932934 2.673754 2.020371 2.635927 3.797853 16 H 3.351525 3.483553 2.424380 2.818682 4.066770 17 C 2.527693 1.765526 2.828803 2.962764 3.218624 18 H 2.813148 2.311222 3.670431 3.454331 3.155948 19 C 4.545791 3.513413 3.695090 4.601866 5.427596 20 H 5.495636 4.481068 4.671610 5.556927 6.311788 21 H 4.802862 3.667143 3.799085 4.842034 5.754077 22 O 3.776801 2.603753 3.759037 4.226776 4.485244 23 O 4.166099 3.576338 2.792407 3.832209 5.102088 6 7 8 9 10 6 H 0.000000 7 C 3.976739 0.000000 8 H 4.958149 1.109151 0.000000 9 H 4.397684 1.104602 1.768018 0.000000 10 C 3.469343 1.541673 2.188790 2.183258 0.000000 11 H 4.304947 2.189965 2.311556 2.938143 1.111877 12 H 3.800019 2.185061 2.870797 2.304740 1.105684 13 H 2.497717 3.504082 4.191939 4.183107 2.201142 14 H 4.305665 2.194935 2.497434 2.536636 3.510396 15 C 3.355048 3.061970 3.322789 4.118836 2.710111 16 H 3.204025 4.026254 4.385686 5.031281 3.507633 17 C 3.846967 2.628487 2.741536 3.630335 3.081944 18 H 4.174888 3.520997 3.646624 4.409516 4.102002 19 C 5.512552 3.316732 2.761773 4.353392 3.364453 20 H 6.406740 4.393763 3.762127 5.415069 4.439876 21 H 5.816323 3.009469 2.270012 3.913046 3.043107 22 O 5.181354 2.917853 2.443274 3.907941 3.521765 23 O 4.578277 3.473040 3.355256 4.554291 2.964552 11 12 13 14 15 11 H 0.000000 12 H 1.767775 0.000000 13 H 2.486746 2.582025 0.000000 14 H 4.150321 4.230425 4.845531 0.000000 15 C 2.729896 3.756343 2.521860 3.562498 0.000000 16 H 3.559855 4.450943 2.590431 4.358690 1.079107 17 C 3.296012 4.150475 3.680762 2.316500 1.501072 18 H 4.384747 5.136507 4.491310 2.501684 2.267792 19 C 2.771936 4.373997 4.191950 4.025603 2.340687 20 H 3.768453 5.434079 5.061971 4.883680 3.089826 21 H 2.292749 3.895234 4.296336 4.173587 2.996754 22 O 3.364506 4.579129 4.534430 2.845236 2.348750 23 O 2.421602 3.967972 3.028700 4.383254 1.416268 16 17 18 19 20 16 H 0.000000 17 C 2.306896 0.000000 18 H 2.703763 1.094189 0.000000 19 C 3.207167 2.356410 3.167150 0.000000 20 H 3.743343 3.117106 3.685669 1.098713 0.000000 21 H 3.954225 3.004840 3.942154 1.098294 1.859673 22 O 3.262639 1.443570 2.042793 1.442817 2.067090 23 O 2.051198 2.355454 3.208969 1.451363 2.071188 21 22 23 21 H 0.000000 22 O 2.082629 0.000000 23 O 2.082577 2.324241 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9285318 1.1172616 1.0375888 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.4924048417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000082 -0.000051 0.000085 Rot= 1.000000 0.000022 0.000015 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.493760465724E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.61D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.34D-04 Max=4.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.44D-05 Max=7.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.83D-07 Max=6.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=8.03D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.25D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=1.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001320541 0.003309478 -0.005480827 2 6 -0.045611767 0.010475572 -0.023885468 3 6 -0.055163427 -0.014600789 -0.025774178 4 6 0.002474269 -0.005722537 -0.004224138 5 1 0.001968496 -0.000894996 0.003173387 6 1 0.002452096 0.000969151 0.003194683 7 6 0.000180903 -0.000452737 -0.000480012 8 1 0.000546650 0.000203770 0.001408724 9 1 0.001035730 -0.000779003 -0.001695627 10 6 0.000320997 -0.000438644 0.001354176 11 1 0.000371390 -0.000137432 0.001771039 12 1 0.001233038 0.000238833 -0.001489761 13 1 -0.001566414 -0.000763597 -0.000905860 14 1 -0.000152603 0.000461655 -0.000195223 15 6 0.046006369 0.020775536 0.032410393 16 1 -0.002871155 -0.003069892 -0.001490958 17 6 0.037310904 -0.011588405 0.031523401 18 1 -0.001378735 0.002695166 -0.000798239 19 6 0.005090300 -0.000049130 -0.002628453 20 1 0.000437455 -0.000058300 -0.000347820 21 1 0.000082381 0.000013352 -0.000148544 22 8 0.003142844 0.001484988 -0.002740245 23 8 0.002769739 -0.002072041 -0.002550450 ------------------------------------------------------------------- Cartesian Forces: Max 0.055163427 RMS 0.013754007 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 = 0.000006085 at pt 45 Maximum DWI gradient std dev = 0.002212587 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 = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.81103 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.002162 -0.813611 -0.640887 2 6 0 0.857915 -1.315318 0.159204 3 6 0 1.109321 1.320393 -0.035147 4 6 0 2.108867 0.526739 -0.749340 5 1 0 2.608623 -1.514445 -1.198906 6 1 0 2.802157 1.017960 -1.422957 7 6 0 0.691718 -0.622834 1.517235 8 1 0 -0.292781 -0.921372 1.931712 9 1 0 1.447299 -0.980490 2.238402 10 6 0 0.769663 0.910769 1.381113 11 1 0 -0.212357 1.367862 1.632309 12 1 0 1.488398 1.324511 2.111323 13 1 0 1.115260 2.397503 -0.204668 14 1 0 0.806526 -2.411436 0.252342 15 6 0 -0.497840 0.658713 -0.981123 16 1 0 -0.380432 1.160992 -1.931616 17 6 0 -0.508090 -0.840971 -0.794599 18 1 0 -0.527124 -1.503156 -1.668013 19 6 0 -2.333376 0.099761 0.368982 20 1 0 -3.375850 0.092758 0.021647 21 1 0 -2.194329 0.226652 1.451141 22 8 0 -1.714310 -1.132832 -0.051701 23 8 0 -1.643956 1.173905 -0.319861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483630 0.000000 3 C 2.391246 2.654797 0.000000 4 C 1.348957 2.404892 1.462549 0.000000 5 H 1.081826 2.224655 3.411531 2.149023 0.000000 6 H 2.146223 3.424543 2.209791 1.084301 2.549653 7 C 2.532025 1.533429 2.521986 2.909843 3.441934 8 H 3.449151 2.149670 3.295441 3.879816 4.309367 9 H 2.937010 2.186904 3.252279 3.411160 3.667269 10 C 2.929339 2.540928 1.512928 2.545540 3.989979 11 H 3.851018 3.242680 2.128260 3.430424 4.927615 12 H 3.522809 3.343199 2.179691 3.033943 4.502465 13 H 3.359782 3.739474 1.090385 2.187162 4.303717 14 H 2.186425 1.101268 3.755114 3.366353 2.481585 15 C 2.921217 2.652397 1.978801 2.620316 3.797388 16 H 3.352878 3.469458 2.416892 2.827837 4.077901 17 C 2.515103 1.732256 2.804332 2.953158 3.214176 18 H 2.815626 2.300508 3.649196 3.451505 3.170662 19 C 4.544335 3.497255 3.674973 4.600704 5.430220 20 H 5.493949 4.463896 4.650492 5.555617 6.315597 21 H 4.803048 3.655538 3.784101 4.842484 5.755215 22 O 3.776402 2.587300 3.740518 4.225821 4.488814 23 O 4.165027 3.561613 2.771832 3.832356 5.107286 6 7 8 9 10 6 H 0.000000 7 C 3.973775 0.000000 8 H 4.959178 1.109123 0.000000 9 H 4.385771 1.104039 1.767889 0.000000 10 C 3.464871 1.541605 2.188307 2.184261 0.000000 11 H 4.306317 2.189398 2.310130 2.938803 1.111933 12 H 3.782998 2.186274 2.872081 2.308867 1.104975 13 H 2.496596 3.502396 4.190659 4.182066 2.201026 14 H 4.306963 2.193680 2.499810 2.530342 3.508922 15 C 3.348769 3.049459 3.320139 4.103156 2.692630 16 H 3.226153 4.028165 4.389673 5.031461 3.515609 17 C 3.848141 2.613752 2.735982 3.611386 3.071640 18 H 4.183323 3.522264 3.653958 4.408129 4.099495 19 C 5.516143 3.315392 2.765659 4.353754 3.363183 20 H 6.411759 4.392490 3.765917 5.415592 4.438758 21 H 5.818202 3.009196 2.272618 3.916430 3.042724 22 O 5.186976 2.917299 2.449366 3.906860 3.521277 23 O 4.583564 3.472544 3.359381 4.554337 2.964475 11 12 13 14 15 11 H 0.000000 12 H 1.767456 0.000000 13 H 2.489419 2.579605 0.000000 14 H 4.150364 4.228246 4.840462 0.000000 15 C 2.722943 3.735191 2.495668 3.556490 0.000000 16 H 3.573878 4.456975 2.597769 4.352101 1.081437 17 C 3.294887 4.137591 3.670285 2.300143 1.511274 18 H 4.385652 5.132389 4.478163 2.508257 2.268558 19 C 2.775392 4.375126 4.183513 4.022275 2.346147 20 H 3.771978 5.435520 5.053033 4.880213 3.099806 21 H 2.294209 3.899181 4.290416 4.171541 2.996775 22 O 3.368268 4.579799 4.526934 2.842865 2.356536 23 O 2.428592 3.967995 3.020551 4.380290 1.419955 16 17 18 19 20 16 H 0.000000 17 C 2.305854 0.000000 18 H 2.681174 1.096222 0.000000 19 C 3.198899 2.360205 3.159309 0.000000 20 H 3.732143 3.124445 3.676565 1.098837 0.000000 21 H 3.950476 3.004425 3.937121 1.098410 1.859402 22 O 3.251913 1.446392 2.039366 1.442048 2.065954 23 O 2.048026 2.361206 3.198669 1.450376 2.070016 21 22 23 21 H 0.000000 22 O 2.082582 0.000000 23 O 2.082462 2.323337 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9338429 1.1214344 1.0406004 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.7838613474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000122 -0.000055 0.000118 Rot= 1.000000 0.000021 0.000016 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581425835505E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.72D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.03D-04 Max=3.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.74D-05 Max=6.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=9.74D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=3.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=6.61D-08 Max=5.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.01D-08 Max=7.25D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312959 0.002267386 -0.004628887 2 6 -0.042326914 0.009699217 -0.022656973 3 6 -0.056384195 -0.015623653 -0.027296056 4 6 0.001354198 -0.004558717 -0.003527891 5 1 0.001906441 -0.000880745 0.003272678 6 1 0.002388021 0.001000571 0.003370112 7 6 -0.000031508 -0.000497096 -0.000985417 8 1 0.000610191 0.000151431 0.001458389 9 1 0.001123663 -0.000802892 -0.001856346 10 6 -0.000059594 -0.000594402 0.000659379 11 1 0.000456478 -0.000106403 0.001939950 12 1 0.001415349 0.000235683 -0.001786430 13 1 -0.001819609 -0.000842933 -0.001005298 14 1 -0.000361890 0.000469165 -0.000282209 15 6 0.046631370 0.019977902 0.033421089 16 1 -0.002345054 -0.003022989 -0.000979847 17 6 0.034658692 -0.009177211 0.030037936 18 1 -0.000952487 0.002677821 -0.000530518 19 6 0.005489173 0.000074519 -0.002756189 20 1 0.000474450 -0.000038545 -0.000372828 21 1 0.000102470 -0.000003127 -0.000155937 22 8 0.003844666 0.001571391 -0.002890858 23 8 0.003513129 -0.001976373 -0.002447847 ------------------------------------------------------------------- Cartesian Forces: Max 0.056384195 RMS 0.013553467 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 = 0.000005127 at pt 33 Maximum DWI gradient std dev = 0.001913322 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 = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 2.06977 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.002124 -0.812954 -0.642328 2 6 0 0.844028 -1.312161 0.151718 3 6 0 1.089809 1.314887 -0.044718 4 6 0 2.109125 0.525313 -0.750425 5 1 0 2.616353 -1.518064 -1.185472 6 1 0 2.811815 1.022164 -1.408980 7 6 0 0.691685 -0.623016 1.516820 8 1 0 -0.290192 -0.920884 1.937721 9 1 0 1.452060 -0.983768 2.230616 10 6 0 0.769579 0.910536 1.381206 11 1 0 -0.210343 1.367516 1.640546 12 1 0 1.494570 1.325463 2.103460 13 1 0 1.107332 2.393947 -0.208974 14 1 0 0.804678 -2.409620 0.251052 15 6 0 -0.481810 0.665421 -0.969506 16 1 0 -0.388860 1.149075 -1.935039 17 6 0 -0.496717 -0.843711 -0.784601 18 1 0 -0.530257 -1.492413 -1.669945 19 6 0 -2.331432 0.099811 0.368020 20 1 0 -3.373838 0.092657 0.020076 21 1 0 -2.193864 0.226601 1.450494 22 8 0 -1.713236 -1.132416 -0.052462 23 8 0 -1.642952 1.173418 -0.320471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490269 0.000000 3 C 2.391059 2.645822 0.000000 4 C 1.346883 2.406376 1.469849 0.000000 5 H 1.081417 2.229711 3.414274 2.149869 0.000000 6 H 2.147328 3.428854 2.216350 1.083665 2.557523 7 C 2.532833 1.536760 2.520390 2.910016 3.436254 8 H 3.452971 2.151594 3.291373 3.882568 4.308011 9 H 2.930111 2.190744 3.254563 3.405241 3.648384 10 C 2.929893 2.541173 1.516345 2.546886 3.987042 11 H 3.854993 3.241755 2.129150 3.435983 4.929824 12 H 3.517071 3.345081 2.186004 3.026975 4.490114 13 H 3.357478 3.732916 1.091631 2.188276 4.305174 14 H 2.186629 1.102648 3.747096 3.364279 2.478031 15 C 2.909048 2.631695 1.935723 2.603953 3.796427 16 H 3.352233 3.454309 2.405674 2.834135 4.087394 17 C 2.503077 1.701099 2.779215 2.943775 3.210398 18 H 2.816135 2.289019 3.625867 3.447183 3.183791 19 C 4.542428 3.481953 3.653991 4.598970 5.432443 20 H 5.491801 4.447611 4.628411 5.553715 6.319032 21 H 4.802800 3.644639 3.768624 4.842415 5.755898 22 O 3.775433 2.571692 3.721076 4.224413 4.491968 23 O 4.163634 3.547695 2.750279 3.831838 5.112141 6 7 8 9 10 6 H 0.000000 7 C 3.970123 0.000000 8 H 4.959667 1.109038 0.000000 9 H 4.372569 1.103548 1.767819 0.000000 10 C 3.459527 1.541505 2.187904 2.185330 0.000000 11 H 4.307241 2.188876 2.308996 2.939439 1.111906 12 H 3.763557 2.187543 2.873834 2.313120 1.104278 13 H 2.495409 3.500456 4.189210 4.180837 2.200740 14 H 4.308301 2.192463 2.501985 2.524051 3.507409 15 C 3.341911 3.036276 3.317386 4.086619 2.674303 16 H 3.246101 4.027805 4.392349 5.028985 3.520846 17 C 3.849380 2.599527 2.731235 3.592893 3.061308 18 H 4.190543 3.521997 3.660537 4.404847 4.095517 19 C 5.519190 3.313828 2.769917 4.354104 3.361560 20 H 6.416268 4.391003 3.770080 5.416131 4.437286 21 H 5.819479 3.008760 2.275539 3.919993 3.042131 22 O 5.192153 2.916467 2.455734 3.905592 3.520430 23 O 4.588321 3.471792 3.363851 4.554185 2.963970 11 12 13 14 15 11 H 0.000000 12 H 1.767141 0.000000 13 H 2.492099 2.576619 0.000000 14 H 4.150629 4.225899 4.835027 0.000000 15 C 2.716432 3.712796 2.468114 3.549745 0.000000 16 H 3.586696 4.459585 2.601461 4.343713 1.083889 17 C 3.294370 4.124493 3.658791 2.284355 1.520490 18 H 4.386444 5.126299 4.463175 2.512678 2.269187 19 C 2.779463 4.376331 4.173857 4.018223 2.351594 20 H 3.776095 5.437068 5.042747 4.875935 3.109849 21 H 2.296119 3.903640 4.283587 4.168883 2.996680 22 O 3.372629 4.580305 4.518334 2.839589 2.364233 23 O 2.436315 3.967695 3.011011 4.376722 1.423924 16 17 18 19 20 16 H 0.000000 17 C 2.303548 0.000000 18 H 2.658520 1.098078 0.000000 19 C 3.190395 2.363249 3.151621 0.000000 20 H 3.721369 3.130833 3.668048 1.098966 0.000000 21 H 3.945989 3.003585 3.931888 1.098522 1.859134 22 O 3.240874 1.448895 2.035999 1.441303 2.064864 23 O 2.044546 2.366026 3.188390 1.449364 2.068812 21 22 23 21 H 0.000000 22 O 2.082501 0.000000 23 O 2.082374 2.322421 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9395406 1.1258403 1.0437423 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.1033878988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000162 -0.000056 0.000145 Rot= 1.000000 0.000018 0.000018 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667132064388E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.66D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.77D-04 Max=2.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.13D-05 Max=5.39D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.39D-06 Max=7.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.27D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=2.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=5.87D-08 Max=4.37D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.15D-09 Max=8.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495366 0.001456348 -0.003755499 2 6 -0.038068637 0.008511690 -0.020643345 3 6 -0.056716418 -0.016282712 -0.028178990 4 6 0.000146531 -0.003625487 -0.002808333 5 1 0.001818680 -0.000839683 0.003312089 6 1 0.002259064 0.001017467 0.003492405 7 6 -0.000149879 -0.000562386 -0.001397256 8 1 0.000662300 0.000087800 0.001464930 9 1 0.001182069 -0.000788174 -0.001950985 10 6 -0.000431951 -0.000746649 -0.000128638 11 1 0.000543609 -0.000067385 0.002069258 12 1 0.001575667 0.000220941 -0.002067874 13 1 -0.002035452 -0.000900345 -0.001087501 14 1 -0.000532704 0.000437427 -0.000347386 15 6 0.046243669 0.019003728 0.033742344 16 1 -0.001771562 -0.002868019 -0.000495528 17 6 0.031157582 -0.006734567 0.027784376 18 1 -0.000579383 0.002622307 -0.000337922 19 6 0.005800667 0.000217549 -0.002825374 20 1 0.000505658 -0.000009581 -0.000393241 21 1 0.000123941 -0.000021871 -0.000160178 22 8 0.004468179 0.001657201 -0.003002110 23 8 0.004293737 -0.001785597 -0.002285243 ------------------------------------------------------------------- Cartesian Forces: Max 0.056716418 RMS 0.013116040 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 = 0.000004678 at pt 29 Maximum DWI gradient std dev = 0.001717271 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 2.32850 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.001832 -0.812531 -0.643509 2 6 0 0.831244 -1.309366 0.144767 3 6 0 1.069557 1.308992 -0.054871 4 6 0 2.108949 0.524132 -0.751296 5 1 0 2.623988 -1.521605 -1.171455 6 1 0 2.821197 1.026590 -1.394045 7 6 0 0.691626 -0.623232 1.516262 8 1 0 -0.287307 -0.920663 1.943915 9 1 0 1.457201 -0.987036 2.222267 10 6 0 0.769362 0.910239 1.381008 11 1 0 -0.207888 1.367337 1.649580 12 1 0 1.501627 1.326374 2.094141 13 1 0 1.098265 2.390052 -0.213758 14 1 0 0.802129 -2.407929 0.249484 15 6 0 -0.465453 0.672021 -0.957438 16 1 0 -0.395177 1.137506 -1.936601 17 6 0 -0.486258 -0.845699 -0.775126 18 1 0 -0.532065 -1.481512 -1.671265 19 6 0 -2.329314 0.099919 0.367005 20 1 0 -3.371626 0.092693 0.018364 21 1 0 -2.193287 0.226467 1.449810 22 8 0 -1.711965 -1.131959 -0.053279 23 8 0 -1.641698 1.172977 -0.321054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496161 0.000000 3 C 2.390918 2.636750 0.000000 4 C 1.345273 2.407732 1.476939 0.000000 5 H 1.081014 2.234147 3.416913 2.151009 0.000000 6 H 2.148727 3.432862 2.222921 1.082999 2.565489 7 C 2.533196 1.539894 2.518884 2.909822 3.430002 8 H 3.456388 2.153876 3.287490 3.885053 4.306077 9 H 2.922285 2.193565 3.256896 3.398600 3.628292 10 C 2.930118 2.541411 1.520154 2.547605 3.983538 11 H 3.859138 3.241759 2.130827 3.441356 4.931911 12 H 3.509965 3.346132 2.192085 3.018103 4.476025 13 H 3.355243 3.726330 1.093050 2.189083 4.306515 14 H 2.186783 1.103927 3.738938 3.362488 2.474633 15 C 2.896539 2.611929 1.891194 2.586873 3.795055 16 H 3.349683 3.438514 2.390766 2.837573 4.095324 17 C 2.491789 1.672424 2.753547 2.934638 3.207422 18 H 2.815040 2.277327 3.600672 3.441498 3.195636 19 C 4.540102 3.467651 3.632102 4.596600 5.434280 20 H 5.489222 4.432366 4.605308 5.551146 6.322106 21 H 4.802137 3.634517 3.752610 4.841767 5.756120 22 O 3.773949 2.557070 3.700691 4.222470 4.494733 23 O 4.161914 3.534750 2.727684 3.830595 5.116642 6 7 8 9 10 6 H 0.000000 7 C 3.965711 0.000000 8 H 4.959493 1.108902 0.000000 9 H 4.358083 1.103133 1.767822 0.000000 10 C 3.453185 1.541385 2.187605 2.186434 0.000000 11 H 4.307565 2.188439 2.308221 2.939994 1.111794 12 H 3.741467 2.188837 2.876114 2.317382 1.103603 13 H 2.494113 3.498314 4.187624 4.179447 2.200296 14 H 4.309727 2.191365 2.503983 2.517921 3.505947 15 C 3.334428 3.022532 3.314548 4.069348 2.655155 16 H 3.263699 4.025369 4.393871 5.024059 3.523397 17 C 3.850686 2.585993 2.727340 3.575105 3.051034 18 H 4.196641 3.520567 3.666604 4.400145 4.090300 19 C 5.521574 3.312072 2.774532 4.354443 3.359556 20 H 6.420134 4.389336 3.774608 5.416695 4.435421 21 H 5.820031 3.008177 2.278773 3.923690 3.041310 22 O 5.196782 2.915393 2.462333 3.904194 3.519195 23 O 4.592403 3.470806 3.368648 4.553824 2.962981 11 12 13 14 15 11 H 0.000000 12 H 1.766849 0.000000 13 H 2.494796 2.573035 0.000000 14 H 4.151270 4.223397 4.829380 0.000000 15 C 2.710414 3.689135 2.439242 3.542530 0.000000 16 H 3.598415 4.458746 2.601428 4.333892 1.086450 17 C 3.294573 4.111238 3.646358 2.269434 1.528772 18 H 4.387373 5.118439 4.446494 2.515472 2.269734 19 C 2.784205 4.377591 4.162967 4.013608 2.356996 20 H 3.780849 5.438696 5.031070 4.871013 3.119881 21 H 2.298544 3.908625 4.275848 4.165734 2.996460 22 O 3.377641 4.580610 4.508626 2.835566 2.371843 23 O 2.444787 3.967013 3.000030 4.372721 1.428108 16 17 18 19 20 16 H 0.000000 17 C 2.300091 0.000000 18 H 2.635981 1.099737 0.000000 19 C 3.181835 2.365484 3.144133 0.000000 20 H 3.711168 3.136169 3.660065 1.099098 0.000000 21 H 3.940935 3.002303 3.926571 1.098628 1.858875 22 O 3.229753 1.450988 2.032788 1.440584 2.063827 23 O 2.040849 2.369868 3.178155 1.448342 2.067576 21 22 23 21 H 0.000000 22 O 2.082371 0.000000 23 O 2.082328 2.321502 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9455704 1.1304696 1.0470059 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4488498731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000203 -0.000052 0.000169 Rot= 1.000000 0.000015 0.000019 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749522772838E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.60D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.58D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.32D-06 Max=7.19D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.02D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.47D-07 Max=2.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.29D-08 Max=3.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.26D-09 Max=8.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001082701 0.000828609 -0.002870111 2 6 -0.033125057 0.006990260 -0.018037168 3 6 -0.056095120 -0.016532399 -0.028362508 4 6 -0.001115453 -0.002884260 -0.002094999 5 1 0.001716828 -0.000774391 0.003294622 6 1 0.002072666 0.001022778 0.003559151 7 6 -0.000159550 -0.000649826 -0.001687438 8 1 0.000701548 0.000018408 0.001432431 9 1 0.001210363 -0.000736716 -0.001974987 10 6 -0.000776465 -0.000893587 -0.000964477 11 1 0.000630125 -0.000023892 0.002155524 12 1 0.001707718 0.000196054 -0.002324780 13 1 -0.002203687 -0.000931241 -0.001147545 14 1 -0.000655558 0.000370730 -0.000387280 15 6 0.044824668 0.017850276 0.033329742 16 1 -0.001201949 -0.002626415 -0.000072381 17 6 0.027070015 -0.004380070 0.024927933 18 1 -0.000275702 0.002541191 -0.000221024 19 6 0.006023149 0.000384807 -0.002840353 20 1 0.000530617 0.000027580 -0.000408963 21 1 0.000146052 -0.000041880 -0.000161413 22 8 0.004987411 0.001743732 -0.003078665 23 8 0.005070082 -0.001499748 -0.002065312 ------------------------------------------------------------------- Cartesian Forces: Max 0.056095120 RMS 0.012469820 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= -0.0001909453 Current lowest Hessian eigenvalue = 0.0006078200 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004564 at pt 29 Maximum DWI gradient std dev = 0.001586060 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 = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 2.58723 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.001341 -0.812297 -0.644421 2 6 0 0.819677 -1.307035 0.138478 3 6 0 1.048556 1.302744 -0.065545 4 6 0 2.108277 0.523137 -0.751949 5 1 0 2.631596 -1.525012 -1.156825 6 1 0 2.830179 1.031281 -1.378081 7 6 0 0.691582 -0.623498 1.515586 8 1 0 -0.284110 -0.920747 1.950247 9 1 0 1.462706 -0.990188 2.213488 10 6 0 0.769010 0.909869 1.380480 11 1 0 -0.204919 1.367352 1.659431 12 1 0 1.509631 1.327212 2.083211 13 1 0 1.088033 2.385851 -0.219031 14 1 0 0.798993 -2.406494 0.247702 15 6 0 -0.448880 0.678533 -0.944975 16 1 0 -0.399386 1.126478 -1.936475 17 6 0 -0.476810 -0.846943 -0.766272 18 1 0 -0.532772 -1.470371 -1.672263 19 6 0 -2.327006 0.100101 0.365935 20 1 0 -3.369189 0.092916 0.016493 21 1 0 -2.192577 0.226234 1.449087 22 8 0 -1.710489 -1.131452 -0.054161 23 8 0 -1.640156 1.172604 -0.321600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501342 0.000000 3 C 2.390877 2.627729 0.000000 4 C 1.344016 2.408917 1.483895 0.000000 5 H 1.080622 2.237940 3.419519 2.152371 0.000000 6 H 2.150351 3.436538 2.229489 1.082310 2.573523 7 C 2.533129 1.542744 2.517501 2.909211 3.423180 8 H 3.459385 2.156402 3.283798 3.887181 4.303531 9 H 2.913660 2.195346 3.259302 3.391272 3.607125 10 C 2.929969 2.541614 1.524298 2.547637 3.979421 11 H 3.863443 3.242753 2.133288 3.446496 4.933852 12 H 3.501321 3.346234 2.197804 3.007166 4.460025 13 H 3.353093 3.719844 1.094640 2.189658 4.307771 14 H 2.187004 1.105064 3.730797 3.360991 2.471466 15 C 2.883832 2.593375 1.845359 2.569136 3.793392 16 H 3.345406 3.422504 2.372337 2.838220 4.101842 17 C 2.481386 1.646553 2.727437 2.925747 3.205386 18 H 2.812695 2.265962 3.573837 3.434558 3.206538 19 C 4.537387 3.454474 3.609286 4.593513 5.435764 20 H 5.486238 4.418297 4.581145 5.547813 6.324855 21 H 4.801069 3.625229 3.736031 4.840460 5.755892 22 O 3.771996 2.543557 3.679371 4.219899 4.497162 23 O 4.159873 3.522934 2.704011 3.828545 5.120801 6 7 8 9 10 6 H 0.000000 7 C 3.960454 0.000000 8 H 4.958526 1.108721 0.000000 9 H 4.342313 1.102797 1.767904 0.000000 10 C 3.445695 1.541254 2.187431 2.187541 0.000000 11 H 4.307116 2.188125 2.307866 2.940400 1.111595 12 H 3.716445 2.190130 2.878977 2.321533 1.102962 13 H 2.492655 3.496033 4.185945 4.177938 2.199712 14 H 4.311286 2.190466 2.505836 2.512120 3.504618 15 C 3.326295 3.008371 3.311669 4.051503 2.635244 16 H 3.278865 4.021113 4.394431 5.016956 3.523387 17 C 3.852040 2.573314 2.724345 3.558259 3.040888 18 H 4.201696 3.518327 3.672397 4.394493 4.084045 19 C 5.523156 3.310162 2.779496 4.354780 3.357133 20 H 6.423203 4.387527 3.779501 5.417297 4.433121 21 H 5.819713 3.007464 2.282317 3.927478 3.040240 22 O 5.200755 2.914116 2.469130 3.902737 3.517542 23 O 4.595652 3.469616 3.373761 4.553251 2.961449 11 12 13 14 15 11 H 0.000000 12 H 1.766602 0.000000 13 H 2.497536 2.568809 0.000000 14 H 4.152437 4.220741 4.823687 0.000000 15 C 2.704980 3.664213 2.409155 3.535118 0.000000 16 H 3.609207 4.454494 2.597701 4.323035 1.089117 17 C 3.295613 4.097859 3.633065 2.255663 1.536162 18 H 4.388662 5.108960 4.428244 2.517179 2.270194 19 C 2.789679 4.378884 4.150823 4.008600 2.362293 20 H 3.786296 5.440376 5.017953 4.865619 3.129788 21 H 2.301560 3.914155 4.267197 4.162219 2.996095 22 O 3.383365 4.580672 4.497814 2.830964 2.379339 23 O 2.454040 3.965876 2.987558 4.368466 1.432425 16 17 18 19 20 16 H 0.000000 17 C 2.295596 0.000000 18 H 2.613662 1.101188 0.000000 19 C 3.173367 2.366857 3.136864 0.000000 20 H 3.701630 3.140369 3.652537 1.099230 0.000000 21 H 3.935480 3.000563 3.921256 1.098726 1.858632 22 O 3.218749 1.452589 2.029813 1.439895 2.062851 23 O 2.037022 2.372695 3.167951 1.447318 2.066299 21 22 23 21 H 0.000000 22 O 2.082179 0.000000 23 O 2.082335 2.320592 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9518702 1.1353143 1.0503822 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.8179465403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000243 -0.000045 0.000188 Rot= 1.000000 0.000011 0.000020 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827351669026E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.11D-05 Max=4.47D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.28D-06 Max=6.77D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=4.80D-08 Max=3.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.25D-09 Max=6.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001445698 0.000338117 -0.001972086 2 6 -0.027786450 0.005231592 -0.015053488 3 6 -0.054363509 -0.016302267 -0.027754133 4 6 -0.002398982 -0.002292101 -0.001405152 5 1 0.001608882 -0.000686437 0.003221785 6 1 0.001834734 0.001017258 0.003564543 7 6 -0.000055488 -0.000759915 -0.001842239 8 1 0.000726857 -0.000051704 0.001365573 9 1 0.001208961 -0.000652117 -0.001927178 10 6 -0.001073519 -0.001033630 -0.001800997 11 1 0.000713039 0.000020660 0.002194563 12 1 0.001804767 0.000161988 -0.002545741 13 1 -0.002314559 -0.000930297 -0.001179845 14 1 -0.000727177 0.000276577 -0.000401448 15 6 0.042285997 0.016463813 0.032090020 16 1 -0.000680255 -0.002321352 0.000265003 17 6 0.022665318 -0.002217789 0.021643903 18 1 -0.000045195 0.002439816 -0.000170403 19 6 0.006151323 0.000579778 -0.002803372 20 1 0.000548420 0.000071301 -0.000419294 21 1 0.000168061 -0.000061720 -0.000159741 22 8 0.005380663 0.001829159 -0.003121835 23 8 0.005793808 -0.001120730 -0.001788437 ------------------------------------------------------------------- Cartesian Forces: Max 0.054363509 RMS 0.011623695 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 = 0.000004690 at pt 19 Maximum DWI gradient std dev = 0.001514187 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 2.84595 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.000705 -0.812224 -0.645034 2 6 0 0.809403 -1.305269 0.132948 3 6 0 1.026829 1.296196 -0.076656 4 6 0 2.107025 0.522281 -0.752378 5 1 0 2.639292 -1.528218 -1.141512 6 1 0 2.838629 1.036304 -1.360985 7 6 0 0.691600 -0.623835 1.514820 8 1 0 -0.280570 -0.921173 1.956688 9 1 0 1.468580 -0.993111 2.204409 10 6 0 0.768521 0.909414 1.379573 11 1 0 -0.201342 1.367589 1.670147 12 1 0 1.518674 1.327939 2.070463 13 1 0 1.076599 2.381397 -0.224805 14 1 0 0.795379 -2.405439 0.245766 15 6 0 -0.432256 0.684946 -0.932207 16 1 0 -0.401583 1.116133 -1.934883 17 6 0 -0.468428 -0.847458 -0.758113 18 1 0 -0.532580 -1.458870 -1.673209 19 6 0 -2.324481 0.100384 0.364805 20 1 0 -3.366490 0.093381 0.014438 21 1 0 -2.191703 0.225890 1.448322 22 8 0 -1.708796 -1.130878 -0.055121 23 8 0 -1.638282 1.172333 -0.322096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505839 0.000000 3 C 2.391009 2.618936 0.000000 4 C 1.343031 2.409889 1.490761 0.000000 5 H 1.080246 2.241082 3.422174 2.153899 0.000000 6 H 2.152152 3.439849 2.235993 1.081603 2.581604 7 C 2.532630 1.545251 2.516286 2.908126 3.415774 8 H 3.461943 2.159074 3.280322 3.888858 4.300343 9 H 2.904341 2.196112 3.261798 3.383284 3.584981 10 C 2.929393 2.541764 1.528700 2.546896 3.974632 11 H 3.867901 3.244805 2.136544 3.451338 4.935619 12 H 3.490928 3.345268 2.202961 2.993939 4.441870 13 H 3.351086 3.713608 1.096396 2.190073 4.308997 14 H 2.187389 1.106029 3.722852 3.359800 2.468618 15 C 2.871113 2.576282 1.798478 2.550833 3.791611 16 H 3.339650 3.406699 2.350700 2.836211 4.107183 17 C 2.471973 1.623709 2.701006 2.917050 3.204428 18 H 2.809418 2.255374 3.545579 3.426428 3.216875 19 C 4.534299 3.442506 3.585546 4.589591 5.436946 20 H 5.482865 4.405490 4.555910 5.543584 6.327339 21 H 4.799595 3.616807 3.718879 4.838387 5.755228 22 O 3.769607 2.531226 3.657157 4.216586 4.499333 23 O 4.157521 3.512369 2.679254 3.825576 5.124652 6 7 8 9 10 6 H 0.000000 7 C 3.954244 0.000000 8 H 4.956620 1.108501 0.000000 9 H 4.325228 1.102540 1.768069 0.000000 10 C 3.436874 1.541123 2.187397 2.188616 0.000000 11 H 4.305686 2.187977 2.307990 2.940576 1.111302 12 H 3.688112 2.191395 2.882487 2.325452 1.102372 13 H 2.490970 3.493699 4.184231 4.176366 2.199016 14 H 4.313017 2.189836 2.507582 2.506821 3.503497 15 C 3.317527 2.993978 3.308829 4.033288 2.614685 16 H 3.291611 4.015344 4.394268 5.008009 3.521007 17 C 3.853394 2.561620 2.722291 3.542563 3.030898 18 H 4.205761 3.515598 3.678149 4.388336 4.076899 19 C 5.523767 3.308138 2.784824 4.355134 3.354243 20 H 6.425293 4.385618 3.784780 5.417965 4.430329 21 H 5.818352 3.006642 2.286180 3.931324 3.038891 22 O 5.203944 2.912681 2.476122 3.901304 3.515428 23 O 4.597882 3.468260 3.379202 4.552468 2.959308 11 12 13 14 15 11 H 0.000000 12 H 1.766432 0.000000 13 H 2.500356 2.563876 0.000000 14 H 4.154282 4.217913 4.818124 0.000000 15 C 2.700291 3.638076 2.378025 3.527774 0.000000 16 H 3.619332 4.446914 2.590420 4.311545 1.091889 17 C 3.297608 4.084333 3.618982 2.243276 1.542686 18 H 4.390514 5.097943 4.408512 2.518319 2.270484 19 C 2.795970 4.380183 4.137391 4.003355 2.367376 20 H 3.792511 5.442077 5.003328 4.859914 3.139397 21 H 2.305259 3.920264 4.257623 4.158449 2.995548 22 O 3.389883 4.580443 4.485899 2.825939 2.386641 23 O 2.464133 3.964205 2.973529 4.364129 1.436760 16 17 18 19 20 16 H 0.000000 17 C 2.290185 0.000000 18 H 2.591578 1.102425 0.000000 19 C 3.165098 2.367336 3.129805 0.000000 20 H 3.692770 3.143370 3.645364 1.099358 0.000000 21 H 3.929776 2.998350 3.916000 1.098813 1.858415 22 O 3.208017 1.453629 2.027134 1.439240 2.061940 23 O 2.033141 2.374494 3.157738 1.446297 2.064968 21 22 23 21 H 0.000000 22 O 2.081912 0.000000 23 O 2.082404 2.319704 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9583748 1.1403730 1.0538648 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.2086060941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000284 -0.000032 0.000202 Rot= 1.000000 0.000007 0.000021 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899356136645E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.48D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.96D-05 Max=4.34D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.56D-06 Max=6.31D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.68D-07 Max=1.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.33D-08 Max=2.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=4.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001594182 -0.000050035 -0.001057405 2 6 -0.022346474 0.003350562 -0.011918502 3 6 -0.051288305 -0.015494970 -0.026232101 4 6 -0.003662091 -0.001811105 -0.000747861 5 1 0.001499358 -0.000576977 0.003093753 6 1 0.001551013 0.000998872 0.003499354 7 6 0.000158539 -0.000892044 -0.001860782 8 1 0.000737502 -0.000117967 0.001269174 9 1 0.001178929 -0.000539699 -0.001809906 10 6 -0.001299027 -0.001164100 -0.002585665 11 1 0.000788731 0.000062839 0.002180789 12 1 0.001858694 0.000118720 -0.002715345 13 1 -0.002357575 -0.000891148 -0.001178004 14 1 -0.000749185 0.000164704 -0.000391977 15 6 0.038479388 0.014753734 0.029886050 16 1 -0.000243556 -0.001976606 0.000498836 17 6 0.018214932 -0.000348186 0.018113924 18 1 0.000117016 0.002315843 -0.000170223 19 6 0.006174732 0.000802087 -0.002713720 20 1 0.000557585 0.000119029 -0.000422824 21 1 0.000189229 -0.000079303 -0.000155175 22 8 0.005628138 0.001908116 -0.003128861 23 8 0.006406610 -0.000652365 -0.001453528 ------------------------------------------------------------------- Cartesian Forces: Max 0.051288305 RMS 0.010565498 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 = 0.000005070 at pt 19 Maximum DWI gradient std dev = 0.001540151 at pt 36 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 = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 3.10466 # 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 1.999976 -0.812302 -0.645292 2 6 0 0.800440 -1.304169 0.128227 3 6 0 1.004433 1.289436 -0.088084 4 6 0 2.105072 0.521533 -0.752560 5 1 0 2.647259 -1.531144 -1.125351 6 1 0 2.846396 1.041754 -1.342584 7 6 0 0.691741 -0.624275 1.513990 8 1 0 -0.276624 -0.921988 1.963255 9 1 0 1.474873 -0.995691 2.195136 10 6 0 0.767898 0.908849 1.378228 11 1 0 -0.197015 1.368077 1.681828 12 1 0 1.528910 1.328500 2.055601 13 1 0 1.063872 2.376766 -0.231098 14 1 0 0.791368 -2.404890 0.243721 15 6 0 -0.415826 0.691208 -0.919273 16 1 0 -0.401956 1.106540 -1.932098 17 6 0 -0.461110 -0.847264 -0.750683 18 1 0 -0.531650 -1.446842 -1.674340 19 6 0 -2.321692 0.100804 0.363603 20 1 0 -3.363471 0.094159 0.012158 21 1 0 -2.190621 0.225427 1.447505 22 8 0 -1.706858 -1.130216 -0.056183 23 8 0 -1.636019 1.172206 -0.322522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509686 0.000000 3 C 2.391420 2.610592 0.000000 4 C 1.342262 2.410609 1.497535 0.000000 5 H 1.079891 2.243594 3.424977 2.155556 0.000000 6 H 2.154105 3.442757 2.242308 1.080889 2.589720 7 C 2.531666 1.547388 2.515295 2.906481 3.407724 8 H 3.464023 2.161818 3.277117 3.889972 4.296470 9 H 2.894373 2.195935 3.264385 3.374616 3.561858 10 C 2.928312 2.541852 1.533254 2.545252 3.969064 11 H 3.872507 3.247998 2.140619 3.455790 4.937168 12 H 3.478471 3.343110 2.207259 2.978075 4.421168 13 H 3.349329 3.707802 1.098305 2.190413 4.310285 14 H 2.188016 1.106801 3.715311 3.358920 2.466195 15 C 2.858620 2.560877 1.750967 2.532096 3.789961 16 H 3.332731 3.391491 2.326320 2.831736 4.111681 17 C 2.463589 1.603980 2.674386 2.908418 3.204688 18 H 2.805479 2.245900 3.516102 3.417086 3.227066 19 C 4.530833 3.431772 3.560895 4.584656 5.437896 20 H 5.479094 4.393967 4.529604 5.538266 6.329645 21 H 4.797685 3.609239 3.701151 4.835384 5.754147 22 O 3.766794 2.520081 3.634120 4.212366 4.501355 23 O 4.154866 3.503133 2.653429 3.821527 5.128265 6 7 8 9 10 6 H 0.000000 7 C 3.946924 0.000000 8 H 4.953596 1.108243 0.000000 9 H 4.306707 1.102364 1.768316 0.000000 10 C 3.426462 1.541006 2.187521 2.189617 0.000000 11 H 4.303012 2.188041 2.308666 2.940424 1.110910 12 H 3.655907 2.192607 2.886724 2.329002 1.101854 13 H 2.488986 3.491427 4.182570 4.174805 2.198252 14 H 4.314958 2.189543 2.509264 2.502207 3.502645 15 C 3.308198 2.979592 3.306168 4.014961 2.593662 16 H 3.302047 4.008418 4.393678 4.997591 3.516517 17 C 3.854651 2.550987 2.721228 3.528160 3.021036 18 H 4.208845 3.512656 3.684103 4.382068 4.068941 19 C 5.523188 3.306041 2.790572 4.355539 3.350816 20 H 6.426174 4.383650 3.790509 5.418739 4.426971 21 H 5.815714 3.005732 2.290402 3.935216 3.037219 22 O 5.206190 2.911133 2.483356 3.899993 3.512796 23 O 4.598868 3.466784 3.385023 4.551486 2.956472 11 12 13 14 15 11 H 0.000000 12 H 1.766377 0.000000 13 H 2.503313 2.558147 0.000000 14 H 4.156962 4.214864 4.812894 0.000000 15 C 2.696620 3.610820 2.346103 3.520753 0.000000 16 H 3.629168 4.436130 2.579830 4.299808 1.094763 17 C 3.300696 4.070548 3.604152 2.232429 1.548344 18 H 4.393133 5.085361 4.387325 2.519364 2.270419 19 C 2.803204 4.381465 4.122586 3.998002 2.372061 20 H 3.799620 5.443771 4.987066 4.854025 3.148434 21 H 2.309767 3.927017 4.247081 4.154506 2.994743 22 O 3.397320 4.579859 4.472859 2.820615 2.393590 23 O 2.475181 3.961903 2.957826 4.359869 1.440951 16 17 18 19 20 16 H 0.000000 17 C 2.283986 0.000000 18 H 2.569634 1.103455 0.000000 19 C 3.157077 2.366904 3.122927 0.000000 20 H 3.684510 3.145139 3.638430 1.099482 0.000000 21 H 3.923952 2.995648 3.910829 1.098888 1.858233 22 O 3.197641 1.454057 2.024797 1.438629 2.061099 23 O 2.029275 2.375288 3.147453 1.445274 2.063561 21 22 23 21 H 0.000000 22 O 2.081555 0.000000 23 O 2.082540 2.318858 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9650220 1.1456594 1.0574548 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.6195585713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000327 -0.000014 0.000214 Rot= 1.000000 0.000003 0.000022 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964123112240E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.52D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.22D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.36D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.22D-07 Max=1.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=3.71D-08 Max=2.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001547977 -0.000356644 -0.000122184 2 6 -0.017080335 0.001474095 -0.008847985 3 6 -0.046580229 -0.013990992 -0.023657195 4 6 -0.004843797 -0.001409321 -0.000125770 5 1 0.001388475 -0.000446904 0.002908834 6 1 0.001227992 0.000961701 0.003349904 7 6 0.000470585 -0.001043695 -0.001753071 8 1 0.000732866 -0.000176179 0.001147659 9 1 0.001121445 -0.000406537 -0.001628741 10 6 -0.001419688 -0.001279568 -0.003256115 11 1 0.000852561 0.000098898 0.002106248 12 1 0.001858705 0.000064754 -0.002811379 13 1 -0.002320151 -0.000806463 -0.001134498 14 1 -0.000726630 0.000046061 -0.000362741 15 6 0.033218852 0.012607997 0.026546357 16 1 0.000077986 -0.001615268 0.000616132 17 6 0.013967470 0.001129136 0.014505560 18 1 0.000221051 0.002158104 -0.000200755 19 6 0.006074440 0.001044460 -0.002566222 20 1 0.000555718 0.000166920 -0.000417137 21 1 0.000208811 -0.000091672 -0.000147575 22 8 0.005707499 0.001970683 -0.003091239 23 8 0.006834349 -0.000099565 -0.001058089 ------------------------------------------------------------------- Cartesian Forces: Max 0.046580229 RMS 0.009262190 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 = 0.000005702 at pt 19 Maximum DWI gradient std dev = 0.001765925 at pt 36 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 = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 3.36336 # 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 1.999199 -0.812535 -0.645089 2 6 0 0.792744 -1.303857 0.124324 3 6 0 0.981446 1.282600 -0.099675 4 6 0 2.102220 0.520863 -0.752449 5 1 0 2.655797 -1.533677 -1.107995 6 1 0 2.853308 1.047773 -1.322556 7 6 0 0.692091 -0.624870 1.513114 8 1 0 -0.272137 -0.923263 1.970032 9 1 0 1.481723 -0.997800 2.185717 10 6 0 0.767150 0.908137 1.376359 11 1 0 -0.191701 1.368857 1.694688 12 1 0 1.540620 1.328794 2.038154 13 1 0 1.049660 2.372078 -0.237957 14 1 0 0.786988 -2.404985 0.241585 15 6 0 -0.399971 0.697204 -0.906387 16 1 0 -0.400793 1.097669 -1.928462 17 6 0 -0.454781 -0.846385 -0.743978 18 1 0 -0.530070 -1.434065 -1.675881 19 6 0 -2.318554 0.101420 0.362307 20 1 0 -3.360031 0.095348 0.009591 21 1 0 -2.189251 0.224840 1.446618 22 8 0 -1.704621 -1.129431 -0.057386 23 8 0 -1.633280 1.172296 -0.322847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512920 0.000000 3 C 2.392256 2.602988 0.000000 4 C 1.341674 2.411030 1.504159 0.000000 5 H 1.079560 2.245528 3.428057 2.157312 0.000000 6 H 2.156202 3.445222 2.248211 1.080180 2.597870 7 C 2.530137 1.549159 2.514608 2.904126 3.398866 8 H 3.465557 2.164593 3.274292 3.890370 4.291813 9 H 2.883673 2.194927 3.267035 3.365141 3.537535 10 C 2.926586 2.541882 1.537797 2.542482 3.962506 11 H 3.877250 3.252472 2.145565 3.459718 4.938419 12 H 3.463434 3.339598 2.210231 2.958988 4.397228 13 H 3.348005 3.702668 1.100335 2.190795 4.311793 14 H 2.188960 1.107369 3.708444 3.358352 2.464345 15 C 2.846683 2.547387 1.703462 2.513116 3.788825 16 H 3.325040 3.377247 2.299837 2.825029 4.115810 17 C 2.456205 1.587308 2.647726 2.899603 3.206334 18 H 2.801077 2.237752 3.485595 3.406380 3.237618 19 C 4.526936 3.422224 3.535337 4.578412 5.438704 20 H 5.474870 4.383660 4.502213 5.531542 6.331896 21 H 4.795258 3.602453 3.682824 4.831175 5.752645 22 O 3.763522 2.510035 3.610351 4.206973 4.503381 23 O 4.151902 3.495267 2.626550 3.816135 5.131757 6 7 8 9 10 6 H 0.000000 7 C 3.938226 0.000000 8 H 4.949195 1.107948 0.000000 9 H 4.286444 1.102266 1.768644 0.000000 10 C 3.414044 1.540924 2.187828 2.190496 0.000000 11 H 4.298714 2.188379 2.310000 2.939817 1.110402 12 H 3.618908 2.193735 2.891798 2.332013 1.101445 13 H 2.486622 3.489384 4.181105 4.173363 2.197487 14 H 4.317147 2.189658 2.510931 2.498495 3.502126 15 C 3.298472 2.965546 3.303944 3.996864 2.572468 16 H 3.310406 4.000748 4.393061 4.986114 3.510251 17 C 3.855650 2.541427 2.721235 3.515123 3.011194 18 H 4.210891 3.509725 3.690546 4.376024 4.060155 19 C 5.521097 3.303913 2.796887 4.356055 3.346739 20 H 6.425520 4.381665 3.796838 5.419693 4.422929 21 H 5.811449 3.004756 2.295088 3.939183 3.035150 22 O 5.207263 2.909515 2.490971 3.898926 3.509552 23 O 4.598304 3.465243 3.391367 4.550324 2.952820 11 12 13 14 15 11 H 0.000000 12 H 1.766497 0.000000 13 H 2.506501 2.551502 0.000000 14 H 4.160676 4.211500 4.808252 0.000000 15 C 2.694455 3.582613 2.313748 3.514298 0.000000 16 H 3.639297 4.422279 2.566269 4.288184 1.097730 17 C 3.305087 4.056265 3.588580 2.223186 1.553078 18 H 4.396772 5.071016 4.364618 2.520715 2.269660 19 C 2.811608 4.382709 4.106223 3.992622 2.376027 20 H 3.807846 5.445441 4.968918 4.848015 3.156454 21 H 2.315279 3.934535 4.235441 4.150431 2.993540 22 O 3.405897 4.578837 4.458613 2.815055 2.399898 23 O 2.487415 3.958845 2.940212 4.355826 1.444743 16 17 18 19 20 16 H 0.000000 17 C 2.277118 0.000000 18 H 2.547585 1.104300 0.000000 19 C 3.149277 2.365555 3.116183 0.000000 20 H 3.676654 3.145664 3.631611 1.099599 0.000000 21 H 3.918109 2.992427 3.905745 1.098946 1.858101 22 O 3.187612 1.453830 2.022844 1.438072 2.060328 23 O 2.025486 2.375139 3.137019 1.444234 2.062037 21 22 23 21 H 0.000000 22 O 2.081092 0.000000 23 O 2.082734 2.318082 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9717552 1.1512175 1.0611683 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0510269299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000009 0.000225 Rot= 1.000000 -0.000001 0.000022 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101998586928 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.50D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.93D-06 Max=5.31D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.23D-06 Max=1.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=1.81D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 28 RMS=2.99D-08 Max=2.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.81D-09 Max=4.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001333406 -0.000586365 0.000835065 2 6 -0.012217144 -0.000263822 -0.006024581 3 6 -0.039940148 -0.011668250 -0.019904665 4 6 -0.005849601 -0.001057958 0.000463444 5 1 0.001270673 -0.000296854 0.002661501 6 1 0.000873767 0.000894056 0.003095274 7 6 0.000860950 -0.001209172 -0.001536995 8 1 0.000711926 -0.000222080 0.001004197 9 1 0.001036768 -0.000261654 -0.001391581 10 6 -0.001386255 -0.001369205 -0.003732365 11 1 0.000898104 0.000124049 0.001958803 12 1 0.001788669 -0.000003381 -0.002800357 13 1 -0.002185813 -0.000668920 -0.001039997 14 1 -0.000666146 -0.000067915 -0.000318424 15 6 0.026339005 0.009922791 0.021889925 16 1 0.000260810 -0.001258324 0.000607661 17 6 0.010118178 0.002112950 0.010945121 18 1 0.000278923 0.001944184 -0.000239894 19 6 0.005815938 0.001288576 -0.002348204 20 1 0.000538777 0.000209182 -0.000398085 21 1 0.000225905 -0.000094766 -0.000136481 22 8 0.005584782 0.002000051 -0.002991538 23 8 0.006975339 0.000532828 -0.000597824 ------------------------------------------------------------------- Cartesian Forces: Max 0.039940148 RMS 0.007670697 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 = 0.000006500 at pt 19 Maximum DWI gradient std dev = 0.002378778 at pt 72 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 = 0.25867 NET REACTION COORDINATE UP TO THIS POINT = 3.62204 # 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 1.998421 -0.812943 -0.644199 2 6 0 0.786220 -1.304527 0.121222 3 6 0 0.957976 1.275931 -0.111198 4 6 0 2.098119 0.520256 -0.751927 5 1 0 2.665441 -1.535620 -1.088736 6 1 0 2.859110 1.054567 -1.300315 7 6 0 0.692800 -0.625719 1.512200 8 1 0 -0.266826 -0.925141 1.977233 9 1 0 1.489448 -0.999279 2.176098 10 6 0 0.766317 0.907203 1.373818 11 1 0 -0.184961 1.369990 1.709156 12 1 0 1.554347 1.328605 2.017323 13 1 0 1.033556 2.367538 -0.245471 14 1 0 0.782162 -2.405931 0.239328 15 6 0 -0.385342 0.702705 -0.893938 16 1 0 -0.398535 1.089360 -1.924463 17 6 0 -0.449299 -0.844846 -0.737974 18 1 0 -0.527808 -1.420263 -1.678061 19 6 0 -2.314905 0.102334 0.360875 20 1 0 -3.355985 0.097100 0.006636 21 1 0 -2.187432 0.224145 1.445625 22 8 0 -1.701971 -1.128457 -0.058806 23 8 0 -1.629918 1.172739 -0.323004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515571 0.000000 3 C 2.393743 2.596590 0.000000 4 C 1.341254 2.411079 1.510465 0.000000 5 H 1.079255 2.246970 3.431593 2.159148 0.000000 6 H 2.158441 3.447168 2.253289 1.079503 2.606020 7 C 2.527796 1.550589 2.514361 2.900767 3.388820 8 H 3.466387 2.167398 3.272064 3.889788 4.286145 9 H 2.871907 2.193222 3.269674 3.354519 3.511377 10 C 2.923931 2.541878 1.542066 2.538153 3.954520 11 H 3.882091 3.258491 2.151474 3.462865 4.939186 12 H 3.444869 3.334457 2.211116 2.935619 4.368743 13 H 3.347448 3.698607 1.102428 2.191402 4.313790 14 H 2.190324 1.107726 3.702686 3.358109 2.463318 15 C 2.835822 2.536156 1.657038 2.494200 3.788842 16 H 3.317111 3.364396 2.272193 2.816381 4.120304 17 C 2.449723 1.573540 2.621253 2.890162 3.209642 18 H 2.796345 2.231028 3.454284 3.393941 3.249223 19 C 4.522465 3.413746 3.508837 4.570314 5.439495 20 H 5.470048 4.374419 4.473678 5.522837 6.334286 21 H 4.792106 3.596315 3.663816 4.825232 5.750664 22 O 3.759673 2.500901 3.585966 4.199924 4.505644 23 O 4.148607 3.488825 2.598597 3.808933 5.135334 6 7 8 9 10 6 H 0.000000 7 C 3.927659 0.000000 8 H 4.942979 1.107606 0.000000 9 H 4.263767 1.102251 1.769051 0.000000 10 C 3.398896 1.540910 2.188373 2.191174 0.000000 11 H 4.292176 2.189089 2.312184 2.938557 1.109753 12 H 3.575503 2.194720 2.897870 2.334195 1.101213 13 H 2.483795 3.487852 4.180089 4.172205 2.196837 14 H 4.319637 2.190283 2.512653 2.495997 3.502024 15 C 3.288681 2.952389 3.302658 3.979536 2.551638 16 H 3.317081 3.992889 4.393039 4.974082 3.502673 17 C 3.856108 2.532921 2.722516 3.503485 3.001177 18 H 4.211733 3.506986 3.697896 4.370480 4.050411 19 C 5.516950 3.301802 2.804095 4.356798 3.341825 20 H 6.422794 4.379709 3.804095 5.420962 4.418012 21 H 5.804944 3.003737 2.300477 3.943324 3.032549 22 O 5.206766 2.907875 2.499287 3.898287 3.505534 23 O 4.595702 3.463732 3.398560 4.549023 2.948161 11 12 13 14 15 11 H 0.000000 12 H 1.766882 0.000000 13 H 2.510070 2.543785 0.000000 14 H 4.165729 4.207647 4.804605 0.000000 15 C 2.694721 3.553813 2.281546 3.508700 0.000000 16 H 3.650692 4.405526 2.550223 4.277043 1.100753 17 C 3.311166 4.041058 3.572230 2.215536 1.556705 18 H 4.401852 5.054455 4.340232 2.522686 2.267629 19 C 2.821609 4.383911 4.087908 3.987228 2.378700 20 H 3.817620 5.447094 4.948385 4.841856 3.162674 21 H 2.322133 3.943042 4.222405 4.146196 2.991672 22 O 3.416029 4.577235 4.442965 2.809224 2.405018 23 O 2.501296 3.954866 2.920214 4.352151 1.447710 16 17 18 19 20 16 H 0.000000 17 C 2.269689 0.000000 18 H 2.525001 1.105004 0.000000 19 C 3.141570 2.363283 3.109546 0.000000 20 H 3.668819 3.144921 3.624800 1.099709 0.000000 21 H 3.912319 2.988637 3.900749 1.098985 1.858049 22 O 3.177788 1.452891 2.021335 1.437591 2.059620 23 O 2.021862 2.374176 3.126417 1.443144 2.060332 21 22 23 21 H 0.000000 22 O 2.080509 0.000000 23 O 2.082954 2.317433 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9785068 1.1571436 1.0650438 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5050134880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000441 0.000039 0.000236 Rot= 1.000000 -0.000005 0.000020 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106505312277 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.83D-05 Max=4.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.91D-06 Max=5.28D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=1.90D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.07D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.80D-09 Max=4.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000978933 -0.000722543 0.001807999 2 6 -0.007929197 -0.001712896 -0.003588409 3 6 -0.031187498 -0.008463620 -0.014952483 4 6 -0.006520461 -0.000726488 0.001022034 5 1 0.001131479 -0.000127312 0.002338821 6 1 0.000499839 0.000775291 0.002701802 7 6 0.001299761 -0.001376162 -0.001234917 8 1 0.000672118 -0.000250166 0.000839443 9 1 0.000922351 -0.000117392 -0.001107671 10 6 -0.001123908 -0.001412301 -0.003900175 11 1 0.000915487 0.000130680 0.001718692 12 1 0.001621640 -0.000091057 -0.002629720 13 1 -0.001931952 -0.000474785 -0.000882424 14 1 -0.000573664 -0.000164764 -0.000263415 15 6 0.017857944 0.006675665 0.015802358 16 1 0.000288068 -0.000923607 0.000469503 17 6 0.006790774 0.002489553 0.007498264 18 1 0.000300933 0.001635949 -0.000263092 19 6 0.005334565 0.001497341 -0.002033492 20 1 0.000499443 0.000236627 -0.000358185 21 1 0.000238900 -0.000083304 -0.000120651 22 8 0.005195913 0.001967742 -0.002796973 23 8 0.006676400 0.001237548 -0.000067307 ------------------------------------------------------------------- Cartesian Forces: Max 0.031187498 RMS 0.005775491 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 = 0.000007146 at pt 28 Maximum DWI gradient std dev = 0.003772139 at pt 73 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 = 0.25857 NET REACTION COORDINATE UP TO THIS POINT = 3.88060 # 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 1.997711 -0.813563 -0.642068 2 6 0 0.780764 -1.306563 0.118922 3 6 0 0.934265 1.269948 -0.122242 4 6 0 2.092070 0.519720 -0.750699 5 1 0 2.677193 -1.536521 -1.066158 6 1 0 2.863280 1.062376 -1.274926 7 6 0 0.694190 -0.627042 1.511235 8 1 0 -0.260063 -0.927921 1.985315 9 1 0 1.498749 -0.999868 2.166078 10 6 0 0.765550 0.905888 1.370340 11 1 0 -0.175908 1.371560 1.726031 12 1 0 1.571119 1.327390 1.991822 13 1 0 1.014797 2.363579 -0.253747 14 1 0 0.776641 -2.408122 0.236840 15 6 0 -0.373281 0.707221 -0.882839 16 1 0 -0.396020 1.081247 -1.921001 17 6 0 -0.444472 -0.842712 -0.732742 18 1 0 -0.524614 -1.405318 -1.681145 19 6 0 -2.310436 0.103748 0.359244 20 1 0 -3.350996 0.099669 0.003155 21 1 0 -2.184806 0.223420 1.444463 22 8 0 -1.698695 -1.127166 -0.060590 23 8 0 -1.625684 1.173857 -0.322832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517602 0.000000 3 C 2.396279 2.592322 0.000000 4 C 1.341025 2.410617 1.516019 0.000000 5 H 1.078988 2.248052 3.435846 2.161020 0.000000 6 H 2.160756 3.448414 2.256738 1.078914 2.613901 7 C 2.524019 1.551702 2.514847 2.895769 3.376745 8 H 3.466087 2.170280 3.270908 3.887669 4.278942 9 H 2.858209 2.190985 3.272173 3.341971 3.481965 10 C 2.919678 2.541893 1.545576 2.531322 3.944143 11 H 3.886808 3.266553 2.158454 3.464614 4.938971 12 H 3.420970 3.327180 2.208653 2.906053 4.333200 13 H 3.348305 3.696431 1.104450 2.192555 4.316752 14 H 2.192284 1.107860 3.698916 3.358250 2.463654 15 C 2.827077 2.527978 1.613954 2.476000 3.791223 16 H 3.309974 3.353766 2.245173 2.806334 4.126512 17 C 2.444039 1.562591 2.595565 2.879338 3.215171 18 H 2.791412 2.225759 3.422799 3.379132 3.262972 19 C 4.517103 3.406208 3.481370 4.559284 5.440468 20 H 5.464337 4.366043 4.443956 5.511053 6.337161 21 H 4.787734 3.590615 3.643953 4.816451 5.748012 22 O 3.754981 2.492414 3.561241 4.190273 4.508562 23 O 4.144966 3.484052 2.569594 3.799034 5.139399 6 7 8 9 10 6 H 0.000000 7 C 3.914305 0.000000 8 H 4.934139 1.107193 0.000000 9 H 4.237370 1.102331 1.769540 0.000000 10 C 3.379703 1.541045 2.189277 2.191503 0.000000 11 H 4.282289 2.190347 2.315583 2.936288 1.108923 12 H 3.523004 2.195399 2.905116 2.334894 1.101293 13 H 2.480489 3.487373 4.180029 4.171636 2.196508 14 H 4.322483 2.191603 2.514540 2.495312 3.502514 15 C 3.279512 2.941317 3.303455 3.964158 2.532434 16 H 3.322771 3.985857 4.394832 4.962399 3.494699 17 C 3.855456 2.525568 2.725637 3.493417 2.990770 18 H 4.210980 3.504638 3.706862 4.365720 4.039524 19 C 5.509702 3.299835 2.812912 4.358039 3.335780 20 H 6.416971 4.377892 3.812973 5.422845 4.411931 21 H 5.795006 3.002726 2.307107 3.947878 3.029168 22 O 5.203876 2.906313 2.509001 3.898449 3.500482 23 O 4.590175 3.462492 3.407335 4.547728 2.942216 11 12 13 14 15 11 H 0.000000 12 H 1.767683 0.000000 13 H 2.514240 2.534910 0.000000 14 H 4.172653 4.203000 4.802762 0.000000 15 C 2.699353 3.525476 2.250787 3.504478 0.000000 16 H 3.665184 4.386389 2.532690 4.266979 1.103718 17 C 3.319742 4.024326 3.555166 2.209460 1.558810 18 H 4.409251 5.034926 4.314144 2.525380 2.263408 19 C 2.834018 4.385098 4.066912 3.981773 2.378974 20 H 3.829777 5.448790 4.924575 4.835391 3.165579 21 H 2.330917 3.952888 4.207334 4.141683 2.988649 22 O 3.428488 4.574815 4.425569 2.802963 2.407861 23 O 2.517692 3.949778 2.896956 4.349134 1.449093 16 17 18 19 20 16 H 0.000000 17 C 2.261841 0.000000 18 H 2.501414 1.105630 0.000000 19 C 3.133690 2.360094 3.103165 0.000000 20 H 3.660294 3.142851 3.618051 1.099810 0.000000 21 H 3.906658 2.984229 3.895954 1.099001 1.858140 22 O 3.167836 1.451130 2.020405 1.437233 2.058953 23 O 2.018612 2.372728 3.116009 1.441959 2.058360 21 22 23 21 H 0.000000 22 O 2.079801 0.000000 23 O 2.083094 2.317069 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9850944 1.1636015 1.0691324 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9820683383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000537 0.000072 0.000254 Rot= 1.000000 -0.000006 0.000016 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109763092344 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.06D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=3.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.00D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=1.98D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.14D-08 Max=2.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.77D-09 Max=3.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512113 -0.000711837 0.002755293 2 6 -0.004368058 -0.002658277 -0.001656910 3 6 -0.020664673 -0.004572512 -0.009147516 4 6 -0.006558298 -0.000379788 0.001527072 5 1 0.000940508 0.000058862 0.001916683 6 1 0.000128786 0.000574011 0.002116653 7 6 0.001729881 -0.001513461 -0.000871920 8 1 0.000606815 -0.000250748 0.000650276 9 1 0.000769341 0.000004718 -0.000789746 10 6 -0.000531218 -0.001371832 -0.003579719 11 1 0.000887147 0.000104070 0.001354536 12 1 0.001311258 -0.000200834 -0.002219056 13 1 -0.001531229 -0.000236823 -0.000648574 14 1 -0.000451619 -0.000227091 -0.000200762 15 6 0.008463387 0.003129445 0.008504730 16 1 0.000156420 -0.000625090 0.000215248 17 6 0.004048666 0.002118430 0.004189034 18 1 0.000290323 0.001176823 -0.000241766 19 6 0.004510449 0.001597039 -0.001572414 20 1 0.000424030 0.000233503 -0.000283299 21 1 0.000243519 -0.000051834 -0.000097059 22 8 0.004411647 0.001825301 -0.002448275 23 8 0.005695033 0.001977925 0.000527490 ------------------------------------------------------------------- Cartesian Forces: Max 0.020664673 RMS 0.003699983 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 = 0.000006765 at pt 28 Maximum DWI gradient std dev = 0.006975619 at pt 49 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 = 0.25810 NET REACTION COORDINATE UP TO THIS POINT = 4.13870 # 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 1.997283 -0.814359 -0.637237 2 6 0 0.776418 -1.310694 0.117553 3 6 0 0.911314 1.265901 -0.131864 4 6 0 2.082885 0.519392 -0.748024 5 1 0 2.692708 -1.535175 -1.037988 6 1 0 2.864441 1.070935 -1.246206 7 6 0 0.697030 -0.629355 1.510211 8 1 0 -0.250598 -0.932146 1.995021 9 1 0 1.510931 -0.999249 2.155463 10 6 0 0.765474 0.903835 1.365605 11 1 0 -0.163001 1.373444 1.746127 12 1 0 1.592235 1.323777 1.960825 13 1 0 0.992594 2.361229 -0.262467 14 1 0 0.770043 -2.412298 0.233924 15 6 0 -0.366760 0.709715 -0.875725 16 1 0 -0.395442 1.072777 -1.920267 17 6 0 -0.440178 -0.840418 -0.728938 18 1 0 -0.519959 -1.390791 -1.685229 19 6 0 -2.304712 0.106051 0.357423 20 1 0 -3.344660 0.103352 -0.000714 21 1 0 -2.180567 0.222975 1.443103 22 8 0 -1.694535 -1.125304 -0.062997 23 8 0 -1.620375 1.176465 -0.321881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518738 0.000000 3 C 2.400462 2.592151 0.000000 4 C 1.341080 2.409418 1.519707 0.000000 5 H 1.078792 2.248963 3.440996 2.162686 0.000000 6 H 2.162669 3.448453 2.257095 1.078524 2.620048 7 C 2.517224 1.552424 2.516809 2.887878 3.361036 8 H 3.463470 2.173234 3.271864 3.882834 4.269173 9 H 2.840756 2.188512 3.274494 3.326205 3.447019 10 C 2.912202 2.542025 1.547506 2.520079 3.929410 11 H 3.890210 3.277096 2.166233 3.463264 4.936237 12 H 3.389044 3.317174 2.201443 2.868037 4.286902 13 H 3.351748 3.697859 1.106077 2.194736 4.321318 14 H 2.195096 1.107752 3.699041 3.358956 2.466525 15 C 2.822832 2.524977 1.579919 2.460344 3.798185 16 H 3.306446 3.347671 2.223351 2.796872 4.137209 17 C 2.439325 1.554932 2.572860 2.866234 3.223845 18 H 2.786947 2.221944 3.394039 3.361838 3.280397 19 C 4.510395 3.399716 3.453618 4.543553 5.441967 20 H 5.457446 4.358532 4.413846 5.494526 6.341177 21 H 4.781037 3.585106 3.623251 4.802700 5.744190 22 O 3.749128 2.484467 3.537379 4.176505 4.512926 23 O 4.141290 3.481907 2.540384 3.785165 5.144753 6 7 8 9 10 6 H 0.000000 7 C 3.896985 0.000000 8 H 4.921519 1.106671 0.000000 9 H 4.205829 1.102546 1.770093 0.000000 10 C 3.354868 1.541515 2.190752 2.191190 0.000000 11 H 4.267431 2.192376 2.320640 2.932452 1.107878 12 H 3.459405 2.195261 2.913141 2.332583 1.101895 13 H 2.477179 3.489031 4.181877 4.172274 2.196861 14 H 4.325528 2.193883 2.516747 2.497585 3.503920 15 C 3.272368 2.935549 3.309136 3.954034 2.518570 16 H 3.328843 3.982327 4.401156 4.953698 3.489014 17 C 3.852446 2.520234 2.732088 3.485947 2.980457 18 H 4.207968 3.503096 3.718487 4.362194 4.028056 19 C 5.497524 3.298514 2.824705 4.360478 3.328502 20 H 6.406278 4.376644 3.824714 5.426011 4.404634 21 H 5.779578 3.001922 2.315966 3.953283 3.024687 22 O 5.196894 2.905259 2.521448 3.900316 3.494274 23 O 4.580293 3.462356 3.419147 4.547092 2.934997 11 12 13 14 15 11 H 0.000000 12 H 1.769015 0.000000 13 H 2.519041 2.525649 0.000000 14 H 4.182005 4.197194 4.804424 0.000000 15 C 2.712224 3.501535 2.225180 3.502943 0.000000 16 H 3.686038 4.367692 2.516953 4.259653 1.106212 17 C 3.332260 4.006154 3.538499 2.205118 1.558797 18 H 4.420703 5.012380 4.288324 2.527990 2.256301 19 C 2.849861 4.386336 4.042563 3.976361 2.375021 20 H 3.845457 5.450688 4.896763 4.828492 3.162469 21 H 2.342217 3.964068 4.189278 4.136771 2.983920 22 O 3.444164 4.571292 4.406400 2.796186 2.406410 23 O 2.537596 3.943768 2.869634 4.347670 1.447808 16 17 18 19 20 16 H 0.000000 17 C 2.254236 0.000000 18 H 2.477885 1.106240 0.000000 19 C 3.125340 2.356368 3.098113 0.000000 20 H 3.649981 3.139591 3.612339 1.099892 0.000000 21 H 3.901423 2.979517 3.892084 1.098992 1.858501 22 O 3.157318 1.448464 2.020333 1.437117 2.058249 23 O 2.016445 2.371998 3.108124 1.440680 2.056181 21 22 23 21 H 0.000000 22 O 2.079043 0.000000 23 O 2.082817 2.317469 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9907322 1.1706180 1.0733206 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.4547189166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000679 0.000081 0.000284 Rot= 1.000000 0.000000 0.000002 -0.000039 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111765587220 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.04D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.86D-05 Max=3.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.12D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.98D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=2.05D-07 Max=2.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.22D-08 Max=2.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.75D-09 Max=3.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023511 -0.000445671 0.003463751 2 6 -0.001805553 -0.002720239 -0.000394682 3 6 -0.010448142 -0.001054970 -0.003929659 4 6 -0.005435276 -0.000010987 0.001811599 5 1 0.000651321 0.000235365 0.001380546 6 1 -0.000167221 0.000284027 0.001304509 7 6 0.001989378 -0.001529135 -0.000481946 8 1 0.000501436 -0.000206589 0.000435439 9 1 0.000562135 0.000058658 -0.000472524 10 6 0.000384033 -0.001205129 -0.002562084 11 1 0.000777570 0.000020715 0.000847260 12 1 0.000815066 -0.000298856 -0.001505404 13 1 -0.000992496 -0.000026266 -0.000351184 14 1 -0.000299104 -0.000223501 -0.000133001 15 6 0.000782610 0.000320616 0.001509449 16 1 -0.000076326 -0.000371775 -0.000068964 17 6 0.001964741 0.000963539 0.001218371 18 1 0.000233404 0.000544969 -0.000155454 19 6 0.003195715 0.001455546 -0.000906246 20 1 0.000293863 0.000177783 -0.000153609 21 1 0.000227545 -0.000004787 -0.000059967 22 8 0.003035752 0.001510870 -0.001872584 23 8 0.003786039 0.002525817 0.001076385 ------------------------------------------------------------------- Cartesian Forces: Max 0.010448142 RMS 0.001967478 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 = 0.000004104 at pt 33 Maximum DWI gradient std dev = 0.013700730 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25615 NET REACTION COORDINATE UP TO THIS POINT = 4.39485 # 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 1.997841 -0.814680 -0.627446 2 6 0 0.773465 -1.316813 0.117296 3 6 0 0.891929 1.265166 -0.138932 4 6 0 2.071022 0.519776 -0.743220 5 1 0 2.711815 -1.529871 -1.004617 6 1 0 2.860555 1.077893 -1.220668 7 6 0 0.702298 -0.633274 1.509330 8 1 0 -0.237842 -0.937783 2.006128 9 1 0 1.526193 -0.998343 2.145156 10 6 0 0.767566 0.900560 1.360266 11 1 0 -0.146488 1.374089 1.766614 12 1 0 1.615242 1.316577 1.929906 13 1 0 0.969221 2.361555 -0.269526 14 1 0 0.763073 -2.418432 0.230638 15 6 0 -0.368639 0.709347 -0.877156 16 1 0 -0.400726 1.064430 -1.925548 17 6 0 -0.436900 -0.839604 -0.728508 18 1 0 -0.514316 -1.383684 -1.689111 19 6 0 -2.298227 0.109463 0.356075 20 1 0 -3.337937 0.107606 -0.002885 21 1 0 -2.173862 0.223405 1.442039 22 8 0 -1.690240 -1.122672 -0.066100 23 8 0 -1.615037 1.181520 -0.319475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518510 0.000000 3 C 2.405711 2.597364 0.000000 4 C 1.341466 2.407737 1.520208 0.000000 5 H 1.078664 2.249729 3.445813 2.163330 0.000000 6 H 2.162873 3.446841 2.254044 1.078339 2.620923 7 C 2.505425 1.552433 2.521270 2.876962 3.340954 8 H 3.456754 2.175797 3.275767 3.874822 4.256246 9 H 2.818423 2.186376 3.277625 3.308208 3.407241 10 C 2.899418 2.541997 1.547901 2.503726 3.908934 11 H 3.888494 3.287479 2.172850 3.456367 4.927738 12 H 3.350924 3.305887 2.192240 2.826346 4.232749 13 H 3.357772 3.703828 1.106841 2.197840 4.326683 14 H 2.198404 1.107484 3.704333 3.360386 2.472446 15 C 2.825817 2.529557 1.562991 2.450678 3.810452 16 H 3.311985 3.349963 2.214329 2.793579 4.155288 17 C 2.436964 1.551804 2.558015 2.852683 3.235291 18 H 2.786006 2.219449 3.375942 3.346915 3.301185 19 C 4.503060 3.395080 3.428961 4.524063 5.444209 20 H 5.450799 4.352820 4.387507 5.474926 6.346991 21 H 4.771110 3.579658 3.603305 4.783537 5.738461 22 O 3.743248 2.478137 3.517765 4.159714 4.519370 23 O 4.139148 3.483873 2.514850 3.768885 5.151961 6 7 8 9 10 6 H 0.000000 7 C 3.878022 0.000000 8 H 4.906652 1.106073 0.000000 9 H 4.173734 1.102885 1.770541 0.000000 10 C 3.327652 1.542442 2.192598 2.190297 0.000000 11 H 4.248988 2.194571 2.326041 2.927386 1.106727 12 H 3.396159 2.193689 2.919224 2.326611 1.102776 13 H 2.475803 3.493505 4.185837 4.174904 2.198043 14 H 4.327819 2.196710 2.519230 2.502876 3.505965 15 C 3.268260 2.940213 3.323172 3.954867 2.516661 16 H 3.336613 3.987135 4.415141 4.953654 3.491179 17 C 3.846066 2.519576 2.743629 3.483803 2.973531 18 H 4.203398 3.503325 3.732299 4.360478 4.019911 19 C 5.480603 3.299212 2.839821 4.365116 3.321644 20 H 6.391069 4.377122 3.839214 5.431111 4.397967 21 H 5.758951 3.001786 2.326956 3.959476 3.019474 22 O 5.185099 2.906153 2.537277 3.905196 3.488380 23 O 4.566597 3.465262 3.434609 4.549015 2.928697 11 12 13 14 15 11 H 0.000000 12 H 1.770216 0.000000 13 H 2.523046 2.519290 0.000000 14 H 4.191628 4.190943 4.810503 0.000000 15 C 2.735097 3.490575 2.211080 3.505850 0.000000 16 H 3.713838 4.358008 2.510318 4.258391 1.107357 17 C 3.348196 3.990936 3.526366 2.202861 1.557564 18 H 4.436513 4.992365 4.271172 2.527422 2.249727 19 C 2.866859 4.387403 4.017401 3.972096 2.367283 20 H 3.862701 5.452639 4.868572 4.822208 3.153280 21 H 2.353650 3.973707 4.168946 4.131874 2.978865 22 O 3.460611 4.567295 4.387933 2.790303 2.400153 23 O 2.558415 3.938611 2.841367 4.349447 1.444805 16 17 18 19 20 16 H 0.000000 17 C 2.249346 0.000000 18 H 2.462126 1.106695 0.000000 19 C 3.117416 2.354058 3.097517 0.000000 20 H 3.638593 3.136838 3.611113 1.099933 0.000000 21 H 3.897689 2.976290 3.891134 1.098985 1.859110 22 O 3.147032 1.445605 2.021160 1.437372 2.057301 23 O 2.016862 2.374922 3.109302 1.439591 2.054727 21 22 23 21 H 0.000000 22 O 2.078533 0.000000 23 O 2.081634 2.319301 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9935365 1.1769478 1.0766891 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.7989159181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000755 -0.000022 0.000306 Rot= 1.000000 0.000023 -0.000035 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112857451856 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=3.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.21D-06 Max=5.39D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.23D-06 Max=9.60D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=2.10D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 28 RMS=3.28D-08 Max=2.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.80D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470940 0.000048515 0.003291579 2 6 -0.000600261 -0.001709478 0.000039612 3 6 -0.004480401 0.000143841 -0.001536121 4 6 -0.003120457 0.000222670 0.001427034 5 1 0.000320846 0.000292500 0.000853462 6 1 -0.000215522 0.000082680 0.000512440 7 6 0.001722806 -0.001262997 -0.000133011 8 1 0.000348072 -0.000124117 0.000237578 9 1 0.000326490 0.000012477 -0.000240038 10 6 0.000913388 -0.000958677 -0.001263477 11 1 0.000537156 -0.000080730 0.000358964 12 1 0.000322723 -0.000255168 -0.000742631 13 1 -0.000507403 0.000024972 -0.000119316 14 1 -0.000143670 -0.000135601 -0.000076853 15 6 -0.001441207 -0.000431701 -0.001651676 16 1 -0.000195970 -0.000175453 -0.000168903 17 6 0.000679820 -0.000117913 -0.000450273 18 1 0.000120847 0.000035320 -0.000063892 19 6 0.001689021 0.001035159 -0.000171491 20 1 0.000137374 0.000094237 0.000000094 21 1 0.000179603 0.000019279 -0.000013015 22 8 0.001289256 0.001074204 -0.001205635 23 8 0.001646547 0.002165981 0.001115568 ------------------------------------------------------------------- Cartesian Forces: Max 0.004480401 RMS 0.001092279 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 = 0.000000683 at pt 32 Maximum DWI gradient std dev = 0.019478938 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25465 NET REACTION COORDINATE UP TO THIS POINT = 4.64950 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.000546 -0.813283 -0.612994 2 6 0 0.771463 -1.322300 0.117507 3 6 0 0.876463 1.265296 -0.145034 4 6 0 2.060738 0.521405 -0.738029 5 1 0 2.731939 -1.521770 -0.968511 6 1 0 2.853744 1.082848 -1.205521 7 6 0 0.709268 -0.638561 1.509092 8 1 0 -0.223865 -0.943930 2.017223 9 1 0 1.541932 -0.999689 2.136261 10 6 0 0.771552 0.895869 1.355430 11 1 0 -0.130961 1.371301 1.782114 12 1 0 1.634214 1.308689 1.905605 13 1 0 0.948103 2.362462 -0.273976 14 1 0 0.757701 -2.424072 0.226748 15 6 0 -0.374608 0.707490 -0.885199 16 1 0 -0.411028 1.057913 -1.934970 17 6 0 -0.435409 -0.840887 -0.731463 18 1 0 -0.510302 -1.386596 -1.691536 19 6 0 -2.292389 0.113570 0.356753 20 1 0 -3.333141 0.112125 0.000795 21 1 0 -2.164174 0.224475 1.442618 22 8 0 -1.688138 -1.119365 -0.069873 23 8 0 -1.611321 1.187585 -0.316280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517687 0.000000 3 C 2.408950 2.602999 0.000000 4 C 1.341883 2.406952 1.519053 0.000000 5 H 1.078555 2.250042 3.447990 2.162914 0.000000 6 H 2.162024 3.445437 2.251124 1.078252 2.618214 7 C 2.490216 1.551733 2.527599 2.867323 3.318097 8 H 3.447189 2.177788 3.281273 3.867561 4.240905 9 H 2.793470 2.184734 3.282881 3.293088 3.365753 10 C 2.882069 2.540221 1.548830 2.486924 3.884429 11 H 3.879726 3.292532 2.177163 3.446300 4.912432 12 H 3.313655 3.296018 2.186594 2.791154 4.180554 13 H 3.362726 3.709707 1.107037 2.200634 4.330324 14 H 2.201016 1.107261 3.709955 3.362222 2.477985 15 C 2.833409 2.537508 1.556975 2.446875 3.824549 16 H 3.326362 3.358029 2.214613 2.798238 4.179360 17 C 2.438991 1.552112 2.549689 2.843701 3.248367 18 H 2.792185 2.218038 3.368577 3.340642 3.324629 19 C 4.497639 3.392071 3.408795 4.507170 5.447433 20 H 5.448058 4.349594 4.367131 5.459606 6.355655 21 H 4.758926 3.573009 3.584609 4.763745 5.730168 22 O 3.740996 2.475062 3.502775 4.146399 4.528416 23 O 4.139697 3.487886 2.494881 3.755753 5.160417 6 7 8 9 10 6 H 0.000000 7 C 3.864084 0.000000 8 H 4.895466 1.105525 0.000000 9 H 4.150339 1.103215 1.770682 0.000000 10 C 3.305897 1.543362 2.194011 2.190050 0.000000 11 H 4.232922 2.195466 2.328991 2.923282 1.105723 12 H 3.349233 2.191923 2.922192 2.321707 1.103313 13 H 2.477228 3.498929 4.189908 4.179226 2.199324 14 H 4.329351 2.198818 2.521922 2.508012 3.506583 15 C 3.265847 2.952841 3.342748 3.964442 2.523804 16 H 3.345364 3.999331 4.434212 4.962126 3.500212 17 C 3.839794 2.524146 2.758740 3.486967 2.971229 18 H 4.201330 3.505841 3.746050 4.360434 4.017063 19 C 5.464694 3.302049 2.855566 4.371270 3.316184 20 H 6.377700 4.379448 3.853419 5.437157 4.392926 21 H 5.738375 3.000986 2.336694 3.964206 3.012782 22 O 5.173793 2.910646 2.555552 3.913400 3.484643 23 O 4.553957 3.471588 3.451612 4.554352 2.925371 11 12 13 14 15 11 H 0.000000 12 H 1.770597 0.000000 13 H 2.524734 2.516299 0.000000 14 H 4.196872 4.185731 4.816418 0.000000 15 C 2.759451 3.490759 2.205015 3.510731 0.000000 16 H 3.740770 4.358431 2.511570 4.261828 1.107312 17 C 3.362222 3.982229 3.519211 2.201853 1.557178 18 H 4.451532 4.980254 4.265191 2.522697 2.248063 19 C 2.878421 4.386965 3.994511 3.969833 2.360735 20 H 3.874607 5.452952 4.844437 4.818541 3.145213 21 H 2.358902 3.977138 4.147764 4.126802 2.975665 22 O 3.472474 4.564645 4.372018 2.787897 2.393223 23 O 2.574582 3.935090 2.816518 4.353299 1.443474 16 17 18 19 20 16 H 0.000000 17 C 2.248213 0.000000 18 H 2.458605 1.106863 0.000000 19 C 3.111799 2.354480 3.101906 0.000000 20 H 3.630488 3.137082 3.616430 1.099943 0.000000 21 H 3.895669 2.974938 3.892784 1.099019 1.859560 22 O 3.138492 1.443807 2.022004 1.437796 2.056112 23 O 2.019325 2.381144 3.119292 1.438866 2.054706 21 22 23 21 H 0.000000 22 O 2.078497 0.000000 23 O 2.080132 2.321344 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9943537 1.1809464 1.0784751 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9591372118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000672 -0.000166 0.000335 Rot= 1.000000 0.000046 -0.000078 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113424086274 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=3.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.26D-06 Max=5.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.40D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=2.12D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 28 RMS=3.31D-08 Max=2.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.89D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602472 0.000308626 0.001972003 2 6 -0.000179699 -0.000562796 -0.000011608 3 6 -0.001693246 -0.000066181 -0.000738795 4 6 -0.001022464 0.000192857 0.000557354 5 1 0.000097008 0.000218233 0.000472711 6 1 -0.000089122 0.000046172 0.000133163 7 6 0.000902129 -0.000736588 0.000050774 8 1 0.000182614 -0.000060873 0.000101587 9 1 0.000134049 -0.000018558 -0.000105242 10 6 0.000495646 -0.000608649 -0.000536538 11 1 0.000246909 -0.000083978 0.000088890 12 1 0.000066265 -0.000116047 -0.000294549 13 1 -0.000209850 -0.000008792 -0.000033004 14 1 -0.000040394 -0.000038773 -0.000050438 15 6 -0.000835069 -0.000298670 -0.001194899 16 1 -0.000125792 -0.000063621 -0.000088870 17 6 0.000069870 -0.000228211 -0.000464006 18 1 0.000027426 -0.000055373 -0.000016461 19 6 0.000705749 0.000562413 0.000312783 20 1 0.000040687 0.000056042 0.000090841 21 1 0.000131611 0.000010552 0.000015858 22 8 0.000021892 0.000613027 -0.000741870 23 8 0.000471309 0.000939185 0.000480317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972003 RMS 0.000512300 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 = 0.000000164 at pt 23 Maximum DWI gradient std dev = 0.025100238 at pt 49 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 = 0.25663 NET REACTION COORDINATE UP TO THIS POINT = 4.90613 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006410 -0.809837 -0.596907 2 6 0 0.770322 -1.325315 0.117015 3 6 0 0.865128 1.263993 -0.151353 4 6 0 2.055703 0.524321 -0.734131 5 1 0 2.753413 -1.513114 -0.929508 6 1 0 2.850085 1.088376 -1.195989 7 6 0 0.715269 -0.644321 1.509197 8 1 0 -0.211455 -0.951395 2.026878 9 1 0 1.555286 -1.002144 2.128901 10 6 0 0.773528 0.890364 1.350552 11 1 0 -0.122279 1.365778 1.789393 12 1 0 1.644344 1.303159 1.888272 13 1 0 0.931048 2.361920 -0.277615 14 1 0 0.755557 -2.427478 0.220994 15 6 0 -0.380287 0.704784 -0.893869 16 1 0 -0.421043 1.052419 -1.944086 17 6 0 -0.435997 -0.842977 -0.734745 18 1 0 -0.508925 -1.392969 -1.692590 19 6 0 -2.284919 0.118352 0.364041 20 1 0 -3.330734 0.120057 0.023165 21 1 0 -2.140323 0.225600 1.448352 22 8 0 -1.691343 -1.115530 -0.076446 23 8 0 -1.610096 1.191531 -0.315619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517668 0.000000 3 C 2.408695 2.604904 0.000000 4 C 1.342102 2.407863 1.517963 0.000000 5 H 1.078534 2.250140 3.447241 2.162432 0.000000 6 H 2.161921 3.446056 2.249924 1.078200 2.616890 7 C 2.475907 1.550792 2.534077 2.862692 3.294862 8 H 3.438490 2.179744 3.288110 3.865348 4.224475 9 H 2.769571 2.183643 3.288047 3.282905 3.324224 10 C 2.864137 2.535914 1.550389 2.474644 3.859447 11 H 3.867692 3.291742 2.179868 3.437997 4.893878 12 H 3.282066 3.287878 2.183754 2.766370 4.135373 13 H 3.364282 3.711774 1.107128 2.202278 4.331498 14 H 2.202352 1.107155 3.711819 3.363890 2.480150 15 C 2.842285 2.543047 1.554060 2.447883 3.839325 16 H 3.342965 3.364685 2.216504 2.806626 4.205769 17 C 2.446517 1.553496 2.544129 2.842194 3.264866 18 H 2.804902 2.217142 3.364949 3.342449 3.352548 19 C 4.494492 3.388170 3.391301 4.495753 5.451582 20 H 5.452916 4.349318 4.352506 5.454414 6.371160 21 H 4.738208 3.556635 3.559502 4.739103 5.711917 22 O 3.746693 2.478151 3.493321 4.142706 4.543308 23 O 4.142911 3.491143 2.481727 3.749454 5.170317 6 7 8 9 10 6 H 0.000000 7 C 3.857164 0.000000 8 H 4.890866 1.105036 0.000000 9 H 4.135417 1.103494 1.770412 0.000000 10 C 3.291834 1.543963 2.195378 2.190562 0.000000 11 H 4.221895 2.195562 2.331017 2.921736 1.105020 12 H 3.318525 2.190789 2.923391 2.319538 1.103569 13 H 2.479522 3.503819 4.194527 4.183052 2.200276 14 H 4.330833 2.200167 2.524906 2.512220 3.504896 15 C 3.267066 2.965645 3.361874 3.974567 2.530445 16 H 3.355774 4.011894 4.452836 4.971552 3.508261 17 C 3.839427 2.529852 2.772857 3.491563 2.969155 18 H 4.205549 3.508642 3.757382 4.360907 4.014849 19 C 5.453706 3.300633 2.865072 4.372347 3.305042 20 H 6.373892 4.377523 3.859116 5.437522 4.381814 21 H 5.713239 2.985778 2.332497 3.953230 2.990318 22 O 5.170605 2.920288 2.577010 3.926450 3.483608 23 O 4.547407 3.479602 3.469239 4.561527 2.923779 11 12 13 14 15 11 H 0.000000 12 H 1.770495 0.000000 13 H 2.524741 2.514127 0.000000 14 H 4.197530 4.181794 4.818479 0.000000 15 C 2.775495 3.492490 2.201242 3.513420 0.000000 16 H 3.758499 4.360695 2.513975 4.263993 1.107008 17 C 3.368722 3.976674 3.514134 2.200882 1.556915 18 H 4.459191 4.972751 4.263199 2.516134 2.248348 19 C 2.874841 4.377917 3.973382 3.968149 2.356664 20 H 3.868536 5.443322 4.824852 4.819424 3.144518 21 H 2.342823 3.959592 4.120211 4.114773 2.968728 22 O 3.478535 4.564754 4.360053 2.792311 2.387591 23 O 2.583609 3.932044 2.797975 4.356775 1.443512 16 17 18 19 20 16 H 0.000000 17 C 2.248389 0.000000 18 H 2.459857 1.106922 0.000000 19 C 3.110300 2.355844 3.109337 0.000000 20 H 3.633962 3.143464 3.632584 1.099968 0.000000 21 H 3.892068 2.968586 3.891882 1.099154 1.859940 22 O 3.130774 1.443447 2.021635 1.438342 2.055286 23 O 2.021164 2.386084 3.128621 1.438415 2.055098 21 22 23 21 H 0.000000 22 O 2.079717 0.000000 23 O 2.079845 2.320848 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9960002 1.1824668 1.0789825 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0223288392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000685 -0.000165 0.000575 Rot= 1.000000 0.000052 -0.000128 -0.000076 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113626575693 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.27D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.31D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=2.12D-07 Max=2.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 28 RMS=3.31D-08 Max=2.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.91D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204790 0.000093464 0.000276955 2 6 0.000033383 -0.000041367 -0.000051081 3 6 -0.000139559 -0.000057250 -0.000109010 4 6 -0.000011681 -0.000046934 0.000104260 5 1 -0.000098720 0.000141936 0.000132237 6 1 -0.000009999 0.000009658 0.000029435 7 6 0.000063866 -0.000112882 0.000015111 8 1 0.000043376 -0.000007266 0.000001279 9 1 -0.000005430 0.000005217 -0.000021949 10 6 -0.000069802 -0.000071803 -0.000072134 11 1 0.000037554 -0.000021837 -0.000014688 12 1 -0.000041770 -0.000019182 -0.000042568 13 1 -0.000021842 -0.000014757 -0.000002120 14 1 0.000007053 0.000007789 -0.000013300 15 6 -0.000107089 -0.000075361 -0.000188794 16 1 -0.000017242 -0.000011487 -0.000005665 17 6 -0.000036591 -0.000059778 -0.000071333 18 1 -0.000001044 -0.000007007 0.000003745 19 6 0.000332764 0.000091761 0.000406124 20 1 0.000071828 0.000018403 0.000120279 21 1 0.000095069 -0.000010596 -0.000044567 22 8 -0.000263877 0.000182325 -0.000314728 23 8 -0.000065040 0.000006956 -0.000137490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406124 RMS 0.000112577 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 = 0.000000110 at pt 13 Maximum DWI gradient std dev = 0.080761179 at pt 38 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 = 0.24555 NET REACTION COORDINATE UP TO THIS POINT = 5.15169 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007758 -0.808671 -0.591733 2 6 0 0.768962 -1.325638 0.116612 3 6 0 0.862131 1.263512 -0.152445 4 6 0 2.055705 0.525318 -0.730442 5 1 0 2.757890 -1.510793 -0.918570 6 1 0 2.851382 1.090190 -1.189012 7 6 0 0.713508 -0.645404 1.509023 8 1 0 -0.210884 -0.954853 2.028962 9 1 0 1.555547 -1.001216 2.127301 10 6 0 0.768989 0.889458 1.349554 11 1 0 -0.126930 1.364308 1.788223 12 1 0 1.639019 1.303533 1.887585 13 1 0 0.927056 2.361565 -0.278183 14 1 0 0.754687 -2.427879 0.219590 15 6 0 -0.380823 0.703853 -0.898128 16 1 0 -0.420374 1.051187 -1.948328 17 6 0 -0.436280 -0.844172 -0.737663 18 1 0 -0.507420 -1.395627 -1.694731 19 6 0 -2.269326 0.120723 0.381415 20 1 0 -3.326504 0.127274 0.076801 21 1 0 -2.086342 0.225674 1.460723 22 8 0 -1.695864 -1.113558 -0.085570 23 8 0 -1.612962 1.189648 -0.323468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517769 0.000000 3 C 2.408190 2.604759 0.000000 4 C 1.342038 2.408162 1.517772 0.000000 5 H 1.078192 2.249827 3.446393 2.161991 0.000000 6 H 2.161971 3.446353 2.249808 1.078178 2.616676 7 C 2.472835 1.550678 2.535060 2.861344 3.289621 8 H 3.436828 2.180519 3.291055 3.865572 4.220266 9 H 2.763098 2.183309 3.287409 3.278286 3.314005 10 C 2.861256 2.535112 1.550675 2.472776 3.855039 11 H 3.865607 3.291309 2.180503 3.436783 4.890309 12 H 3.277864 3.287230 2.183318 2.762845 4.128779 13 H 3.364020 3.711646 1.107134 2.202315 4.330959 14 H 2.202332 1.107134 3.711647 3.364013 2.479774 15 C 2.843752 2.543725 1.553768 2.448808 3.841432 16 H 3.345930 3.365678 2.217002 2.809048 4.210167 17 C 2.448648 1.553770 2.543753 2.843509 3.268002 18 H 2.808424 2.216982 3.365314 3.345070 3.358265 19 C 4.483775 3.375392 3.375943 4.483951 5.442859 20 H 5.456856 4.345730 4.346061 5.456945 6.379176 21 H 4.695114 3.516527 3.517515 4.695481 5.669475 22 O 3.750463 2.482180 3.492602 4.144399 4.548364 23 O 4.144256 3.491976 2.482094 3.750478 5.172126 6 7 8 9 10 6 H 0.000000 7 C 3.855151 0.000000 8 H 4.890300 1.104806 0.000000 9 H 4.129298 1.103584 1.769774 0.000000 10 C 3.289525 1.544121 2.196185 2.190482 0.000000 11 H 4.220121 2.196186 2.333133 2.922568 1.104800 12 H 3.313728 2.190488 2.922745 2.318685 1.103580 13 H 2.479725 3.504507 4.197196 4.182062 2.200366 14 H 4.330947 2.200353 2.525067 2.513187 3.504533 15 C 3.268183 2.968575 3.368686 3.976181 2.531519 16 H 3.358939 4.014647 4.459475 4.972662 3.509525 17 C 3.841119 2.531624 2.777997 3.492858 2.968942 18 H 4.209108 3.509636 3.761397 4.361115 4.014786 19 C 5.443139 3.279596 2.847535 4.351611 3.280183 20 H 6.379323 4.355455 3.832625 5.414098 4.355902 21 H 5.670062 2.932622 2.287768 3.900377 2.933578 22 O 5.172189 2.926939 2.588745 3.934602 3.485276 23 O 4.548564 3.483950 3.478309 4.565699 2.926227 11 12 13 14 15 11 H 0.000000 12 H 1.769786 0.000000 13 H 2.524964 2.513339 0.000000 14 H 4.197445 4.181829 4.818326 0.000000 15 C 2.777975 3.492789 2.200656 3.513748 0.000000 16 H 3.761113 4.361079 2.514368 4.264333 1.106853 17 C 3.369448 3.976358 3.513766 2.200651 1.557307 18 H 4.460155 4.972490 4.263898 2.514574 2.249094 19 C 2.848767 4.352327 3.958952 3.958057 2.354509 20 H 3.833600 5.414697 4.817763 4.817190 3.155941 21 H 2.289768 3.901577 4.082449 4.080834 2.949853 22 O 3.480298 4.566959 4.358129 2.797457 2.385910 23 O 2.588057 3.934095 2.797701 4.357428 1.443745 16 17 18 19 20 16 H 0.000000 17 C 2.249077 0.000000 18 H 2.461460 1.106862 0.000000 19 C 3.116422 2.354445 3.116731 0.000000 20 H 3.660649 3.156018 3.661255 1.100208 0.000000 21 H 3.883111 2.949606 3.883105 1.099729 1.860893 22 O 3.127756 1.443726 2.020237 1.438882 2.055484 23 O 2.020299 2.385909 3.128296 1.438845 2.055500 21 22 23 21 H 0.000000 22 O 2.082556 0.000000 23 O 2.082468 2.316943 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9951582 1.1841109 1.0812203 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1256765892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000579 0.000035 0.000865 Rot= 1.000000 0.000002 -0.000213 -0.000005 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113668582090 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.07D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=6.03D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.48D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.10D-07 Max=2.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 28 RMS=3.27D-08 Max=2.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.91D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000254 -0.000000209 0.000022878 2 6 -0.000011596 -0.000000430 -0.000004967 3 6 -0.000014795 -0.000002317 -0.000001491 4 6 -0.000002614 0.000003703 0.000027491 5 1 -0.000007510 0.000007159 0.000007834 6 1 -0.000002836 -0.000000401 0.000005346 7 6 -0.000013829 -0.000005394 0.000002512 8 1 -0.000003407 0.000000100 0.000000325 9 1 -0.000003549 0.000001506 -0.000000923 10 6 -0.000017892 0.000000286 0.000000639 11 1 -0.000007915 0.000000548 0.000001948 12 1 -0.000003470 -0.000000338 0.000000470 13 1 -0.000000964 -0.000001104 0.000000176 14 1 -0.000000199 0.000000904 -0.000000380 15 6 -0.000024017 0.000002103 -0.000030653 16 1 0.000004862 -0.000003362 -0.000001871 17 6 -0.000032416 -0.000013805 -0.000027663 18 1 0.000003814 0.000003448 -0.000001084 19 6 0.000096192 -0.000010750 0.000078580 20 1 0.000378565 -0.000001895 0.000113356 21 1 -0.000010560 -0.000039702 -0.000364117 22 8 -0.000153975 0.000259493 0.000073280 23 8 -0.000171637 -0.000199543 0.000098317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378565 RMS 0.000084053 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 = 0.000000653 at pt 27 Maximum DWI gradient std dev = 0.422913498 at pt 185 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 = 0.24982 NET REACTION COORDINATE UP TO THIS POINT = 5.40151 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000676 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 1.986091 -0.843499 -0.616248 2 6 0 1.011231 -1.348522 0.229360 3 6 0 1.260017 1.353603 0.024270 4 6 0 2.094849 0.564590 -0.731990 5 1 0 2.537053 -1.485722 -1.294199 6 1 0 2.720345 0.989176 -1.512477 7 6 0 0.688517 -0.621356 1.513915 8 1 0 -0.305657 -0.929179 1.892356 9 1 0 1.421186 -0.961690 2.276376 10 6 0 0.766228 0.910877 1.374011 11 1 0 -0.219250 1.372319 1.588430 12 1 0 1.461341 1.318488 2.138514 13 1 0 1.148780 2.416320 -0.180696 14 1 0 0.791725 -2.418218 0.250194 15 6 0 -0.621336 0.590302 -1.065592 16 1 0 -0.251003 1.245088 -1.826929 17 6 0 -0.632659 -0.787601 -0.893823 18 1 0 -0.424692 -1.586293 -1.586599 19 6 0 -2.344774 0.101125 0.375087 20 1 0 -3.387530 0.094498 0.030820 21 1 0 -2.196568 0.225029 1.455492 22 8 0 -1.716953 -1.135698 -0.046907 23 8 0 -1.647834 1.178448 -0.313485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385804 0.000000 3 C 2.400979 2.721292 0.000000 4 C 1.417017 2.399670 1.375287 0.000000 5 H 1.084263 2.160599 3.380968 2.171497 0.000000 6 H 2.168191 3.379334 2.151037 1.086591 2.491257 7 C 2.504125 1.510959 2.538920 2.903158 3.471270 8 H 3.398904 2.162314 3.339487 3.857586 4.306376 9 H 2.949637 2.123199 3.233965 3.440002 3.777402 10 C 2.920108 2.544628 1.503873 2.514038 3.999856 11 H 3.825439 3.280873 2.152946 3.375178 4.906644 12 H 3.540941 3.310651 2.124097 3.034713 4.561169 13 H 3.393702 3.789604 1.088004 2.151250 4.288721 14 H 2.158002 1.092184 3.807488 3.399994 2.510153 15 C 3.009381 2.846263 2.304326 2.736716 3.786497 16 H 3.291281 3.542368 2.392048 2.676750 3.938830 17 C 2.634013 2.068465 3.001644 3.048591 3.270283 18 H 2.702814 2.327256 3.751817 3.421219 2.977843 19 C 4.542186 3.658618 3.832270 4.598986 5.397855 20 H 5.493118 4.633662 4.815089 5.555118 6.273233 21 H 4.788371 3.777491 3.907691 4.828730 5.735384 22 O 3.757934 2.750383 3.881242 4.229675 4.446889 23 O 4.169574 3.708218 2.932636 3.815710 5.056963 6 7 8 9 10 6 H 0.000000 7 C 3.985121 0.000000 8 H 4.942638 1.107410 0.000000 9 H 4.455232 1.110845 1.769327 0.000000 10 C 3.486620 1.540568 2.191672 2.179389 0.000000 11 H 4.289947 2.191879 2.323086 2.934603 1.109086 12 H 3.875987 2.179536 2.869649 2.284694 1.110763 13 H 2.506033 3.508707 4.195867 4.185971 2.197685 14 H 4.293823 2.199172 2.473496 2.573540 3.513756 15 C 3.394944 3.136509 3.340350 4.212995 2.824848 16 H 2.998880 3.940501 4.308539 4.950070 3.375273 17 C 3.844777 2.751426 2.808873 3.781368 3.159870 18 H 4.065685 3.432714 3.542470 4.326658 4.052080 19 C 5.477862 3.319603 2.742559 4.350510 3.366286 20 H 6.363046 4.396155 3.743150 5.411267 4.441210 21 H 5.793858 3.007241 2.258006 3.894907 3.042233 22 O 5.133479 2.913246 2.407312 3.908432 3.517622 23 O 4.533696 3.469470 3.333056 4.550434 2.957521 11 12 13 14 15 11 H 0.000000 12 H 1.769146 0.000000 13 H 2.468046 2.584891 0.000000 14 H 4.145010 4.239942 4.866817 0.000000 15 C 2.795900 3.890257 2.692712 3.574804 0.000000 16 H 3.417875 4.319982 2.457898 4.338379 1.070292 17 C 3.316283 4.244468 3.734593 2.448787 1.388614 18 H 4.344697 5.086387 4.524742 2.354905 2.246704 19 C 2.757895 4.367856 4.227759 4.024961 2.298932 20 H 3.754594 5.426977 5.100364 4.881397 3.016582 21 H 2.289919 3.878462 4.320905 4.167660 2.995103 22 O 3.347774 4.571723 4.565869 2.833124 2.284113 23 O 2.386570 3.962181 3.061211 4.382372 1.401884 16 17 18 19 20 16 H 0.000000 17 C 2.268958 0.000000 18 H 2.846866 1.077543 0.000000 19 C 3.246752 2.308961 3.222158 0.000000 20 H 3.822681 3.036836 3.770876 1.098136 0.000000 21 H 3.949687 2.998418 3.959134 1.097539 1.861483 22 O 3.314458 1.419201 2.060006 1.449817 2.076114 23 O 2.060604 2.287513 3.280348 1.456187 2.078469 21 22 23 21 H 0.000000 22 O 2.082982 0.000000 23 O 2.083121 2.330475 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8981032 1.0907550 1.0167834 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0264373447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.005830 0.000580 -0.003784 Rot= 1.000000 -0.000218 0.000270 0.000386 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.607104860694E-02 A.U. after 19 cycles NFock= 18 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=1.01D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.65D-04 Max=3.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.66D-05 Max=3.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.43D-06 Max=7.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.69D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.91D-07 Max=5.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.98D-08 Max=1.41D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.70D-08 Max=1.76D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000853390 -0.002710956 0.001469042 2 6 0.011661035 -0.003421767 0.006089649 3 6 0.007279552 0.001985636 0.003009464 4 6 -0.000376522 0.002959221 0.000736768 5 1 -0.000444156 0.000178288 -0.000471006 6 1 -0.000434056 -0.000156189 -0.000376924 7 6 -0.000100171 0.000082932 -0.000412217 8 1 -0.000052885 -0.000051050 -0.000282760 9 1 -0.000180615 0.000114656 0.000227657 10 6 -0.000094668 -0.000015029 -0.000610199 11 1 -0.000019083 0.000017756 -0.000274831 12 1 -0.000155258 -0.000030747 0.000128432 13 1 0.000259128 0.000118089 0.000202760 14 1 0.000006917 0.000028719 0.000062125 15 6 -0.005974340 -0.002450679 -0.004953632 16 1 0.000638950 0.000093903 0.000920993 17 6 -0.010363029 0.002839058 -0.008218471 18 1 0.000824301 -0.000130348 0.000991465 19 6 -0.000779697 0.000269720 0.000434557 20 1 -0.000050681 0.000005078 0.000032534 21 1 -0.000030197 -0.000021539 0.000026497 22 8 -0.000138497 -0.000183411 0.000381515 23 8 -0.000622638 0.000478662 0.000886583 ------------------------------------------------------------------- Cartesian Forces: Max 0.011661035 RMS 0.002763365 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 = 0.000080071 at pt 10 Maximum DWI gradient std dev = 0.152765486 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.986316 -0.843398 -0.616368 2 6 0 1.011749 -1.348916 0.229949 3 6 0 1.259008 1.353450 0.023931 4 6 0 2.095013 0.564401 -0.732127 5 1 0 2.536882 -1.485661 -1.294452 6 1 0 2.720283 0.989168 -1.512521 7 6 0 0.688602 -0.621369 1.513941 8 1 0 -0.305745 -0.929241 1.891898 9 1 0 1.420851 -0.961447 2.276911 10 6 0 0.766262 0.910875 1.373973 11 1 0 -0.219319 1.372303 1.588136 12 1 0 1.461129 1.318490 2.138636 13 1 0 1.149152 2.416416 -0.180425 14 1 0 0.792369 -2.418407 0.250664 15 6 0 -0.620484 0.591030 -1.065223 16 1 0 -0.251101 1.244928 -1.826875 17 6 0 -0.633318 -0.787816 -0.894384 18 1 0 -0.424323 -1.586089 -1.586058 19 6 0 -2.344836 0.101172 0.375116 20 1 0 -3.387565 0.094542 0.030797 21 1 0 -2.196640 0.224968 1.455528 22 8 0 -1.717001 -1.135678 -0.046905 23 8 0 -1.647913 1.178484 -0.313411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386212 0.000000 3 C 2.401063 2.721463 0.000000 4 C 1.416727 2.399965 1.375909 0.000000 5 H 1.084169 2.160678 3.381072 2.171224 0.000000 6 H 2.167970 3.379634 2.151444 1.086464 2.491178 7 C 2.504312 1.510756 2.538780 2.903251 3.471342 8 H 3.398869 2.161941 3.338927 3.857475 4.306154 9 H 2.950382 2.123099 3.234326 3.440497 3.778222 10 C 2.920183 2.544742 1.503757 2.514216 3.999872 11 H 3.825441 3.281041 2.152335 3.375272 4.906518 12 H 3.541134 3.310601 2.124630 3.035084 4.561425 13 H 3.393712 3.790120 1.087992 2.151508 4.288713 14 H 2.158218 1.091956 3.807370 3.399986 2.510125 15 C 3.009063 2.846936 2.302180 2.735980 3.786047 16 H 3.291272 3.543069 2.391169 2.676909 3.938583 17 C 2.634932 2.070073 3.001536 3.049362 3.270660 18 H 2.702420 2.327324 3.750541 3.420653 2.977223 19 C 4.542481 3.659302 3.831348 4.599220 5.397839 20 H 5.493374 4.634349 4.814098 5.555311 6.273149 21 H 4.788663 3.777951 3.906974 4.829010 5.735406 22 O 3.758227 2.751035 3.880387 4.229805 4.446840 23 O 4.169822 3.709015 2.931655 3.816008 5.056938 6 7 8 9 10 6 H 0.000000 7 C 3.985102 0.000000 8 H 4.942389 1.107412 0.000000 9 H 4.455695 1.110840 1.769296 0.000000 10 C 3.486571 1.540582 2.191683 2.179306 0.000000 11 H 4.289770 2.191929 2.323111 2.934443 1.109121 12 H 3.876193 2.179471 2.869672 2.284481 1.110720 13 H 2.505987 3.508721 4.195792 4.185963 2.197593 14 H 4.293861 2.199087 2.473281 2.573597 3.513776 15 C 3.394011 3.136193 3.339888 4.212731 2.824012 16 H 2.998893 3.940451 4.308047 4.950210 3.375211 17 C 3.845310 2.752309 2.809034 3.782443 3.160668 18 H 4.065207 3.432096 3.541425 4.326359 4.051433 19 C 5.477878 3.319749 2.742311 4.350447 3.366343 20 H 6.363018 4.396292 3.742919 5.411193 4.441261 21 H 5.793915 3.007378 2.257898 3.894676 3.042353 22 O 5.133468 2.913362 2.406910 3.908528 3.517651 23 O 4.533745 3.469580 3.332763 4.550427 2.957553 11 12 13 14 15 11 H 0.000000 12 H 1.769138 0.000000 13 H 2.467933 2.584728 0.000000 14 H 4.145097 4.239820 4.867098 0.000000 15 C 2.794931 3.889347 2.691935 3.575531 0.000000 16 H 3.417534 4.320002 2.458432 4.338781 1.069644 17 C 3.316688 4.245285 3.735511 2.450009 1.389449 18 H 4.343918 5.085750 4.524564 2.355131 2.247131 19 C 2.757720 4.367749 4.228113 4.025645 2.299550 20 H 3.754432 5.426865 5.100737 4.882121 3.017366 21 H 2.289926 3.878363 4.321240 4.168130 2.995406 22 O 3.347593 4.571655 4.566183 2.833880 2.284916 23 O 2.386280 3.962105 3.061655 4.383010 1.402118 16 17 18 19 20 16 H 0.000000 17 C 2.268849 0.000000 18 H 2.846517 1.076723 0.000000 19 C 3.246639 2.308944 3.222021 0.000000 20 H 3.822530 3.036510 3.770881 1.098127 0.000000 21 H 3.949634 2.998632 3.958823 1.097533 1.861497 22 O 3.314278 1.419012 2.059825 1.449853 2.076117 23 O 2.060600 2.287634 3.280193 1.456150 2.078412 21 22 23 21 H 0.000000 22 O 2.082959 0.000000 23 O 2.083132 2.330481 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979095 1.0907133 1.0167246 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0190715416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000003 0.000001 0.000011 Rot= 1.000000 0.000002 0.000002 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.607822732684E-02 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001095498 -0.002866304 0.001702062 2 6 0.011771219 -0.003136484 0.005704885 3 6 0.007642804 0.001730123 0.002768604 4 6 -0.000741186 0.003172608 0.000952792 5 1 -0.000402043 0.000139388 -0.000487550 6 1 -0.000397177 -0.000121822 -0.000386915 7 6 -0.000100114 0.000073206 -0.000333524 8 1 -0.000067531 -0.000044646 -0.000262720 9 1 -0.000172802 0.000108899 0.000237094 10 6 -0.000217521 -0.000051972 -0.000610926 11 1 -0.000031362 0.000005992 -0.000219463 12 1 -0.000129095 -0.000014870 0.000087517 13 1 0.000188886 0.000102193 0.000156850 14 1 0.000000507 -0.000041947 0.000061938 15 6 -0.006236383 -0.003351577 -0.004555734 16 1 0.000709579 0.000288795 0.000704969 17 6 -0.010088008 0.003714850 -0.007855802 18 1 0.000834899 -0.000354168 0.000745114 19 6 -0.000703770 0.000283886 0.000366210 20 1 -0.000055689 0.000013745 0.000031188 21 1 -0.000029289 -0.000025378 0.000028286 22 8 -0.000135380 -0.000143266 0.000303378 23 8 -0.000545047 0.000518750 0.000861749 ------------------------------------------------------------------- Cartesian Forces: Max 0.011771219 RMS 0.002766899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000009734 Magnitude of corrector gradient = 0.0230022078 Magnitude of analytic gradient = 0.0229835903 Magnitude of difference = 0.0004570467 Angle between gradients (degrees)= 1.1380 Pt 22 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000067532 at pt 17 Maximum DWI gradient std dev = 0.189250698 at pt 1 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 = 0.25846 NET REACTION COORDINATE UP TO THIS POINT = 0.25846 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984656 -0.847978 -0.613688 2 6 0 1.030941 -1.354103 0.239350 3 6 0 1.272345 1.356676 0.029014 4 6 0 2.093925 0.569490 -0.730629 5 1 0 2.529231 -1.482997 -1.303830 6 1 0 2.712807 0.986846 -1.519926 7 6 0 0.688536 -0.621257 1.513477 8 1 0 -0.307140 -0.930028 1.886541 9 1 0 1.417242 -0.959249 2.281939 10 6 0 0.766016 0.910813 1.373048 11 1 0 -0.219966 1.372320 1.583568 12 1 0 1.458328 1.318208 2.140812 13 1 0 1.153625 2.418715 -0.176978 14 1 0 0.793142 -2.419402 0.252301 15 6 0 -0.631566 0.585455 -1.073330 16 1 0 -0.238170 1.250221 -1.813791 17 6 0 -0.649836 -0.782047 -0.907307 18 1 0 -0.408604 -1.592917 -1.572011 19 6 0 -2.346041 0.101644 0.375735 20 1 0 -3.388712 0.094799 0.031431 21 1 0 -2.197280 0.224479 1.456098 22 8 0 -1.717270 -1.135858 -0.046527 23 8 0 -1.648683 1.179152 -0.312317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376012 0.000000 3 C 2.404361 2.729622 0.000000 4 C 1.426475 2.402292 1.368105 0.000000 5 H 1.084484 2.154737 3.379346 2.175030 0.000000 6 H 2.172107 3.376947 2.147305 1.086366 2.486066 7 C 2.501232 1.509206 2.541000 2.903276 3.473898 8 H 3.392670 2.164148 3.342782 3.855288 4.304560 9 H 2.952795 2.115965 3.234219 3.445360 3.790589 10 C 2.919855 2.546625 1.503858 2.511036 4.000616 11 H 3.823352 3.287107 2.154966 3.369590 4.903875 12 H 3.543537 3.307486 2.120321 3.034754 4.567181 13 H 3.398913 3.797701 1.088326 2.147167 4.287825 14 H 2.153838 1.091594 3.812906 3.404654 2.512450 15 C 3.018381 2.872097 2.331270 2.746999 3.784477 16 H 3.283845 3.550849 2.385145 2.659944 3.922888 17 C 2.651624 2.113546 3.024171 3.063673 3.279486 18 H 2.683470 2.326016 3.753527 3.412709 2.952097 19 C 4.542651 3.679919 3.845522 4.599589 5.394470 20 H 5.493459 4.655736 4.828849 5.555662 6.268525 21 H 4.787773 3.793917 3.918767 4.828587 5.733462 22 O 3.756169 2.771645 3.893100 4.231007 4.442306 23 O 4.171478 3.728551 2.946256 3.814943 5.052237 6 7 8 9 10 6 H 0.000000 7 C 3.985624 0.000000 8 H 4.939484 1.107198 0.000000 9 H 4.463177 1.111658 1.769375 0.000000 10 C 3.487846 1.540443 2.191811 2.178832 0.000000 11 H 4.287356 2.191949 2.323832 2.933323 1.108814 12 H 3.883879 2.178911 2.869860 2.282195 1.111183 13 H 2.506951 3.509327 4.195953 4.186455 2.196950 14 H 4.292835 2.198824 2.469735 2.577009 3.513850 15 C 3.397851 3.144900 3.341074 4.223926 2.836170 16 H 2.977244 3.928349 4.295427 4.939346 3.358501 17 C 3.848591 2.770792 2.818674 3.804667 3.173394 18 H 4.049827 3.415856 3.522967 4.311401 4.040021 19 C 5.474400 3.320498 2.739343 4.349874 3.366643 20 H 6.358536 4.396948 3.740025 5.410452 4.441574 21 H 5.791967 3.007740 2.256279 3.892042 3.042873 22 O 5.128583 2.913130 2.401579 3.908721 3.517209 23 O 4.529668 3.469523 3.329166 4.550034 2.956895 11 12 13 14 15 11 H 0.000000 12 H 1.769215 0.000000 13 H 2.466013 2.583817 0.000000 14 H 4.144371 4.240126 4.870482 0.000000 15 C 2.801371 3.903242 2.711309 3.579980 0.000000 16 H 3.399601 4.303674 2.445736 4.335720 1.070026 17 C 3.321226 4.259865 3.745761 2.471397 1.377665 18 H 4.334269 5.073966 4.525468 2.335677 2.245818 19 C 2.755662 4.366778 4.233435 4.028074 2.296364 20 H 3.752617 5.425865 5.106549 4.884454 3.010497 21 H 2.289881 3.876667 4.325526 4.169155 2.996627 22 O 3.345158 4.570701 4.571000 2.835304 2.279473 23 O 2.381790 3.961148 3.067207 4.385303 1.402192 16 17 18 19 20 16 H 0.000000 17 C 2.263028 0.000000 18 H 2.858485 1.075888 0.000000 19 C 3.249057 2.303089 3.227834 0.000000 20 H 3.829590 3.025149 3.781594 1.098069 0.000000 21 H 3.947459 2.998893 3.958754 1.097453 1.861721 22 O 3.317278 1.416171 2.061216 1.450886 2.077093 23 O 2.061316 2.279914 3.287703 1.456278 2.078866 21 22 23 21 H 0.000000 22 O 2.082981 0.000000 23 O 2.083183 2.331227 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8932145 1.0870496 1.0136046 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8007825106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000097 0.000011 0.000158 Rot= 1.000000 0.000001 0.000007 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.846197574737E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.07D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.40D-04 Max=9.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.16D-05 Max=2.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.64D-06 Max=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.58D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=8.55D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.42D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.97D-09 Max=1.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000772171 -0.003591741 0.001950389 2 6 0.018299543 -0.005612072 0.010008018 3 6 0.012669924 0.003786085 0.005639459 4 6 -0.000506304 0.003905708 0.000996324 5 1 -0.000651651 0.000253633 -0.000739643 6 1 -0.000616512 -0.000208034 -0.000579137 7 6 0.000183965 0.000048631 -0.000336049 8 1 -0.000109755 -0.000078242 -0.000527459 9 1 -0.000362833 0.000226456 0.000487486 10 6 -0.000060933 -0.000035865 -0.000899761 11 1 -0.000049511 0.000000569 -0.000442793 12 1 -0.000276232 -0.000034708 0.000228382 13 1 0.000465857 0.000224151 0.000344896 14 1 0.000215904 -0.000092943 0.000232606 15 6 -0.010964213 -0.003986819 -0.008544789 16 1 0.000897947 0.000260124 0.001141823 17 6 -0.016308046 0.003969956 -0.013127804 18 1 0.001171086 -0.000267309 0.001321213 19 6 -0.001314307 0.000499263 0.000690194 20 1 -0.000097152 0.000024676 0.000051358 21 1 -0.000065168 -0.000043131 0.000050281 22 8 -0.000554258 -0.000168174 0.000509684 23 8 -0.001195180 0.000919786 0.001545322 ------------------------------------------------------------------- Cartesian Forces: Max 0.018299543 RMS 0.004484386 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 = 0.000015885 at pt 28 Maximum DWI gradient std dev = 0.019447439 at pt 25 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 = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 0.51708 # 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 1.983933 -0.851563 -0.611695 2 6 0 1.049769 -1.359837 0.249610 3 6 0 1.285506 1.360549 0.034836 4 6 0 2.093433 0.573435 -0.729595 5 1 0 2.521781 -1.480327 -1.313062 6 1 0 2.705767 0.984591 -1.527050 7 6 0 0.688878 -0.621219 1.513275 8 1 0 -0.308787 -0.930893 1.879824 9 1 0 1.412525 -0.956355 2.288721 10 6 0 0.766076 0.910797 1.372216 11 1 0 -0.220757 1.372188 1.577872 12 1 0 1.454590 1.317836 2.144188 13 1 0 1.160330 2.421803 -0.172302 14 1 0 0.797001 -2.421268 0.255871 15 6 0 -0.643036 0.581311 -1.082169 16 1 0 -0.227564 1.254530 -1.802350 17 6 0 -0.666607 -0.777930 -0.920754 18 1 0 -0.394507 -1.598529 -1.558731 19 6 0 -2.347440 0.102166 0.376453 20 1 0 -3.390031 0.095138 0.032077 21 1 0 -2.198164 0.223940 1.456770 22 8 0 -1.717858 -1.135976 -0.046131 23 8 0 -1.649730 1.179904 -0.311078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368521 0.000000 3 C 2.408161 2.739015 0.000000 4 C 1.434054 2.405331 1.362589 0.000000 5 H 1.084685 2.150182 3.378725 2.177580 0.000000 6 H 2.174944 3.375677 2.144288 1.086249 2.481021 7 C 2.499144 1.507531 2.543453 2.903522 3.476461 8 H 3.386816 2.165009 3.346111 3.852626 4.302152 9 H 2.958023 2.110063 3.234838 3.451684 3.804975 10 C 2.919758 2.548825 1.503552 2.508645 4.001336 11 H 3.820985 3.292792 2.156369 3.364207 4.900598 12 H 3.547025 3.305033 2.116549 3.036590 4.573969 13 H 3.403867 3.806709 1.088501 2.144230 4.287365 14 H 2.150686 1.091131 3.819638 3.408831 2.514316 15 C 3.029098 2.899531 2.360972 2.759100 3.784142 16 H 3.277805 3.560483 2.382410 2.646077 3.908676 17 C 2.669513 2.157386 3.049096 3.079050 3.288326 18 H 2.666797 2.326585 3.757398 3.405105 2.929003 19 C 4.543878 3.700618 3.859862 4.600738 5.391481 20 H 5.494558 4.677188 4.843751 5.556734 6.264264 21 H 4.788025 3.809810 3.930615 4.829094 5.731874 22 O 3.755531 2.792371 3.906327 4.232629 4.438269 23 O 4.173815 3.748593 2.961064 3.815001 5.048000 6 7 8 9 10 6 H 0.000000 7 C 3.986232 0.000000 8 H 4.935930 1.107064 0.000000 9 H 4.472120 1.112339 1.769395 0.000000 10 C 3.489067 1.540433 2.191990 2.178104 0.000000 11 H 4.284311 2.192095 2.324459 2.931728 1.108610 12 H 3.892876 2.178142 2.869873 2.279168 1.111608 13 H 2.507847 3.510473 4.196438 4.187146 2.196385 14 H 4.292095 2.198393 2.466010 2.580178 3.514234 15 C 3.402210 3.155377 3.342438 4.237057 2.849239 16 H 2.958562 3.918121 4.282649 4.931001 3.344151 17 C 3.853179 2.790411 2.827485 3.828231 3.187803 18 H 4.035494 3.400893 3.503818 4.298911 4.029158 19 C 5.471463 3.321879 2.735589 4.349089 3.367405 20 H 6.354586 4.398251 3.736439 5.409494 4.442353 21 H 5.790537 3.008737 2.254409 3.888742 3.043952 22 O 5.124294 2.913606 2.395171 3.909360 3.517231 23 O 4.526266 3.470072 3.324703 4.549722 2.956690 11 12 13 14 15 11 H 0.000000 12 H 1.769309 0.000000 13 H 2.464184 2.582917 0.000000 14 H 4.144132 4.240173 4.875518 0.000000 15 C 2.807067 3.918148 2.732653 3.588808 0.000000 16 H 3.382276 4.290550 2.438407 4.335609 1.069814 17 C 3.326397 4.276164 3.759809 2.495427 1.368995 18 H 4.323612 5.063195 4.527998 2.321502 2.245123 19 C 2.753025 4.365567 4.241025 4.033581 2.293939 20 H 3.750285 5.424607 5.114775 4.890155 3.003979 21 H 2.289820 3.874502 4.331738 4.172565 2.998725 22 O 3.342092 4.569805 4.577955 2.840370 2.275455 23 O 2.376356 3.960323 3.075387 4.390486 1.402258 16 17 18 19 20 16 H 0.000000 17 C 2.258510 0.000000 18 H 2.868304 1.074447 0.000000 19 C 3.251000 2.298372 3.232839 0.000000 20 H 3.835428 3.014493 3.791087 1.098016 0.000000 21 H 3.945535 3.000338 3.958259 1.097360 1.861958 22 O 3.319609 1.413609 2.062322 1.451876 2.077960 23 O 2.062042 2.274060 3.294224 1.456372 2.079212 21 22 23 21 H 0.000000 22 O 2.082973 0.000000 23 O 2.083251 2.331982 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8875278 1.0828283 1.0100431 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5243840333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000089 0.000018 0.000178 Rot= 1.000000 0.000006 0.000016 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116399114759E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=2.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.06D-04 Max=8.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=2.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.72D-06 Max=6.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=1.45D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.95D-07 Max=3.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=6.93D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.16D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235378 -0.003450404 0.001813345 2 6 0.021321633 -0.006882049 0.012290802 3 6 0.015081647 0.004836944 0.007179838 4 6 -0.000187841 0.003792590 0.000895413 5 1 -0.000727077 0.000280740 -0.000856442 6 1 -0.000672991 -0.000224175 -0.000659982 7 6 0.000653173 -0.000002515 -0.000051688 8 1 -0.000156087 -0.000085434 -0.000724985 9 1 -0.000524140 0.000317202 0.000728134 10 6 0.000283799 0.000019381 -0.000876614 11 1 -0.000075142 -0.000021569 -0.000617354 12 1 -0.000418696 -0.000042015 0.000386439 13 1 0.000779385 0.000335672 0.000526606 14 1 0.000541524 -0.000213411 0.000448603 15 6 -0.013394214 -0.003710857 -0.010733864 16 1 0.000834234 0.000277484 0.001095532 17 6 -0.019302493 0.003433733 -0.015805439 18 1 0.001182497 -0.000316703 0.001330176 19 6 -0.001745709 0.000612114 0.000897482 20 1 -0.000135945 0.000036306 0.000066627 21 1 -0.000097537 -0.000053496 0.000067865 22 8 -0.001181288 -0.000136528 0.000619748 23 8 -0.001823352 0.001196989 0.001979756 ------------------------------------------------------------------- Cartesian Forces: Max 0.021321633 RMS 0.005323924 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 = 0.000011529 at pt 45 Maximum DWI gradient std dev = 0.010550104 at pt 35 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 = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 0.77578 # 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 1.983842 -0.854384 -0.610175 2 6 0 1.068246 -1.365775 0.260276 3 6 0 1.298666 1.364723 0.041116 4 6 0 2.093335 0.576576 -0.728847 5 1 0 2.514707 -1.477728 -1.321954 6 1 0 2.699224 0.982493 -1.533819 7 6 0 0.689619 -0.621232 1.513386 8 1 0 -0.310654 -0.931703 1.871970 9 1 0 1.406786 -0.952982 2.297066 10 6 0 0.766464 0.910832 1.371552 11 1 0 -0.221693 1.371826 1.571111 12 1 0 1.449871 1.317505 2.148763 13 1 0 1.169534 2.425558 -0.166311 14 1 0 0.804014 -2.424006 0.261307 15 6 0 -0.654813 0.578147 -1.091566 16 1 0 -0.219622 1.258087 -1.793147 17 6 0 -0.683341 -0.775035 -0.934465 18 1 0 -0.382883 -1.603272 -1.547291 19 6 0 -2.349022 0.102700 0.377249 20 1 0 -3.391560 0.095560 0.032811 21 1 0 -2.199259 0.223379 1.457523 22 8 0 -1.718805 -1.136044 -0.045735 23 8 0 -1.651043 1.180711 -0.309756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362909 0.000000 3 C 2.412070 2.748953 0.000000 4 C 1.440041 2.408712 1.358498 0.000000 5 H 1.084899 2.146681 3.378793 2.179334 0.000000 6 H 2.176927 3.375386 2.141981 1.086210 2.476212 7 C 2.497776 1.505984 2.546083 2.903924 3.479036 8 H 3.381085 2.165027 3.348956 3.849456 4.299066 9 H 2.965598 2.105593 3.236164 3.459342 3.821016 10 C 2.919801 2.551263 1.503102 2.506788 4.002068 11 H 3.818168 3.297982 2.156949 3.358807 4.896700 12 H 3.551615 3.303333 2.113592 3.040339 4.581821 13 H 3.408538 3.816600 1.088610 2.142099 4.287266 14 H 2.148299 1.090722 3.827223 3.412660 2.515678 15 C 3.040786 2.928351 2.391182 2.771982 3.784912 16 H 3.273715 3.572086 2.383504 2.635709 3.896571 17 C 2.687996 2.201007 3.075495 3.095005 3.297186 18 H 2.653377 2.330124 3.762930 3.399006 2.909050 19 C 4.545847 3.721266 3.874444 4.602449 5.388962 20 H 5.496433 4.698628 4.858916 5.558378 6.260561 21 H 4.789080 3.825624 3.942634 4.830251 5.730684 22 O 3.755998 2.813196 3.920014 4.234632 4.434874 23 O 4.176631 3.768826 2.976198 3.815885 5.044335 6 7 8 9 10 6 H 0.000000 7 C 3.986968 0.000000 8 H 4.931827 1.107032 0.000000 9 H 4.482426 1.112897 1.769395 0.000000 10 C 3.490254 1.540533 2.192153 2.177243 0.000000 11 H 4.280646 2.192283 2.324796 2.929792 1.108510 12 H 3.903144 2.177244 2.869669 2.275732 1.111974 13 H 2.508479 3.512070 4.197231 4.187964 2.195878 14 H 4.291683 2.197904 2.462456 2.582937 3.514996 15 C 3.407147 3.167300 3.343746 4.251749 2.863155 16 H 2.943275 3.910463 4.270427 4.925837 3.332907 17 C 3.858740 2.810809 2.835404 3.852673 3.203403 18 H 4.023152 3.388571 3.485337 4.290091 4.020120 19 C 5.469096 3.323887 2.731140 4.348132 3.368675 20 H 6.351270 4.400218 3.732259 5.408365 4.443654 21 H 5.789605 3.010333 2.252290 3.884870 3.045570 22 O 5.120701 2.914858 2.387936 3.910441 3.517807 23 O 4.523543 3.471245 3.319467 4.549558 2.957020 11 12 13 14 15 11 H 0.000000 12 H 1.769396 0.000000 13 H 2.462620 2.581848 0.000000 14 H 4.144394 4.240109 4.882083 0.000000 15 C 2.812004 3.933965 2.756314 3.601578 0.000000 16 H 3.366180 4.281284 2.437076 4.338942 1.069544 17 C 3.331672 4.293671 3.777168 2.522142 1.362570 18 H 4.312960 5.054775 4.533054 2.313733 2.245043 19 C 2.749821 4.364127 4.251042 4.042193 2.292120 20 H 3.747436 5.423086 5.125634 4.899312 2.997816 21 H 2.289673 3.871831 4.339954 4.178424 3.001505 22 O 3.338404 4.569052 4.587161 2.849164 2.272507 23 O 2.370068 3.959633 3.086401 4.398568 1.402421 16 17 18 19 20 16 H 0.000000 17 C 2.255206 0.000000 18 H 2.876538 1.073223 0.000000 19 C 3.252673 2.294669 3.237267 0.000000 20 H 3.840153 3.004665 3.799327 1.097986 0.000000 21 H 3.944165 3.002740 3.957876 1.097262 1.862183 22 O 3.321574 1.411507 2.063409 1.452782 2.078732 23 O 2.062862 2.269725 3.300043 1.456454 2.079497 21 22 23 21 H 0.000000 22 O 2.082943 0.000000 23 O 2.083339 2.332734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8811251 1.0781298 1.0061462 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1979622019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000073 0.000022 0.000184 Rot= 1.000000 0.000009 0.000023 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151597630921E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=2.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.79D-04 Max=7.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.89D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.41D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.95D-06 Max=6.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=1.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.31D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=5.26D-08 Max=5.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.15D-09 Max=7.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348519 -0.002875318 0.001484851 2 6 0.022149580 -0.007325753 0.013245958 3 6 0.015897940 0.005250135 0.007931234 4 6 0.000154573 0.003215901 0.000688219 5 1 -0.000719227 0.000281189 -0.000862001 6 1 -0.000653107 -0.000213968 -0.000655606 7 6 0.001177631 -0.000062238 0.000354532 8 1 -0.000182573 -0.000080356 -0.000875195 9 1 -0.000658503 0.000375311 0.000915123 10 6 0.000687928 0.000074690 -0.000700630 11 1 -0.000092334 -0.000051488 -0.000753039 12 1 -0.000540885 -0.000033094 0.000518072 13 1 0.001074884 0.000417367 0.000685228 14 1 0.000897602 -0.000326026 0.000663897 15 6 -0.014420428 -0.003002532 -0.011801667 16 1 0.000620910 0.000250228 0.000887588 17 6 -0.020227667 0.002470812 -0.016867604 18 1 0.000985326 -0.000286514 0.001158793 19 6 -0.002049732 0.000651306 0.001026335 20 1 -0.000166345 0.000048539 0.000081069 21 1 -0.000123199 -0.000058257 0.000079553 22 8 -0.001832393 -0.000045225 0.000609229 23 8 -0.002328501 0.001325293 0.002186062 ------------------------------------------------------------------- Cartesian Forces: Max 0.022149580 RMS 0.005616607 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 = 0.000007170 at pt 34 Maximum DWI gradient std dev = 0.007390776 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 1.03450 # 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 1.984233 -0.856576 -0.609005 2 6 0 1.086418 -1.371725 0.271146 3 6 0 1.311800 1.368983 0.047682 4 6 0 2.093520 0.579066 -0.728318 5 1 0 2.508095 -1.475231 -1.330337 6 1 0 2.693213 0.980587 -1.540135 7 6 0 0.690770 -0.621290 1.513837 8 1 0 -0.312678 -0.932433 1.863026 9 1 0 1.400048 -0.949288 2.306811 10 6 0 0.767176 0.910903 1.371074 11 1 0 -0.222751 1.371177 1.563338 12 1 0 1.444209 1.317347 2.154377 13 1 0 1.181235 2.429857 -0.159029 14 1 0 0.814303 -2.427592 0.268628 15 6 0 -0.666814 0.575736 -1.101349 16 1 0 -0.214379 1.260958 -1.786281 17 6 0 -0.699920 -0.773093 -0.948309 18 1 0 -0.374019 -1.607133 -1.538005 19 6 0 -2.350782 0.103234 0.378112 20 1 0 -3.393313 0.096091 0.033672 21 1 0 -2.200543 0.222803 1.458344 22 8 0 -1.720119 -1.136041 -0.045390 23 8 0 -1.652596 1.181539 -0.308391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358719 0.000000 3 C 2.415889 2.759025 0.000000 4 C 1.444731 2.412213 1.355445 0.000000 5 H 1.085120 2.143975 3.379292 2.180467 0.000000 6 H 2.178262 3.375782 2.140167 1.086231 2.471705 7 C 2.496971 1.504649 2.548819 2.904449 3.481553 8 H 3.375277 2.164377 3.351257 3.845710 4.295225 9 H 2.975206 2.102558 3.238184 3.468254 3.838389 10 C 2.919918 2.553850 1.502604 2.505344 4.002756 11 H 3.814805 3.302605 2.156865 3.353243 4.892128 12 H 3.557225 3.302375 2.111483 3.045750 4.590597 13 H 3.412906 3.827019 1.088683 2.140510 4.287451 14 H 2.146407 1.090370 3.835401 3.416180 2.516468 15 C 3.053190 2.958068 2.421657 2.785427 3.786680 16 H 3.271670 3.585540 2.388370 2.628813 3.886705 17 C 2.706802 2.244200 3.102822 3.111275 3.306101 18 H 2.643432 2.336947 3.770101 3.394674 2.892595 19 C 4.548405 3.741829 3.889191 4.604608 5.386932 20 H 5.498964 4.720049 4.874273 5.560506 6.257490 21 H 4.790756 3.841363 3.954776 4.831914 5.729863 22 O 3.757391 2.834147 3.933998 4.236959 4.432147 23 O 4.179810 3.789093 2.991583 3.817420 5.041245 6 7 8 9 10 6 H 0.000000 7 C 3.987798 0.000000 8 H 4.927122 1.107091 0.000000 9 H 4.493961 1.113313 1.769367 0.000000 10 C 3.491362 1.540726 2.192257 2.176337 0.000000 11 H 4.276324 2.192464 2.324762 2.927591 1.108501 12 H 3.914439 2.176299 2.869328 2.272185 1.112265 13 H 2.508768 3.514049 4.198271 4.188899 2.195423 14 H 4.291574 2.197392 2.459206 2.585086 3.516128 15 C 3.412655 3.180424 3.344773 4.267689 2.877766 16 H 2.931431 3.905500 4.258881 4.923918 3.324888 17 C 3.865100 2.831823 2.842349 3.877720 3.219899 18 H 4.013006 3.379260 3.467852 4.285170 4.013175 19 C 5.467294 3.326536 2.726068 4.347000 3.370455 20 H 6.348622 4.402869 3.727560 5.407059 4.445473 21 H 5.789124 3.012517 2.249971 3.880457 3.047696 22 O 5.117799 2.916940 2.379999 3.911926 3.518946 23 O 4.521464 3.473050 3.313505 4.549544 2.957896 11 12 13 14 15 11 H 0.000000 12 H 1.769458 0.000000 13 H 2.461407 2.580441 0.000000 14 H 4.145166 4.239976 4.890024 0.000000 15 C 2.816109 3.950462 2.782268 3.618082 0.000000 16 H 3.351442 4.275848 2.441724 4.345830 1.069280 17 C 3.336757 4.312062 3.797446 2.551700 1.357886 18 H 4.302504 5.048982 4.540670 2.312830 2.245287 19 C 2.746080 4.362469 4.263430 4.053989 2.290810 20 H 3.744086 5.421298 5.139074 4.912048 2.992011 21 H 2.289421 3.868682 4.350104 4.186802 3.004815 22 O 3.334105 4.568484 4.598521 2.861818 2.270392 23 O 2.363004 3.959024 3.100195 4.409577 1.402693 16 17 18 19 20 16 H 0.000000 17 C 2.252845 0.000000 18 H 2.883240 1.072184 0.000000 19 C 3.254096 2.291874 3.241057 0.000000 20 H 3.843796 2.995685 3.806216 1.097980 0.000000 21 H 3.943375 3.005937 3.957646 1.097165 1.862377 22 O 3.323185 1.409893 2.064416 1.453579 2.079418 23 O 2.063719 2.266643 3.305058 1.456534 2.079735 21 22 23 21 H 0.000000 22 O 2.082901 0.000000 23 O 2.083453 2.333432 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8742286 1.0730238 1.0019901 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8309260811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000059 0.000026 0.000185 Rot= 1.000000 0.000012 0.000030 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187562226890E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.57D-04 Max=6.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.19D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.27D-06 Max=6.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.14D-06 Max=9.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=1.84D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.70D-08 Max=4.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.48D-09 Max=5.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000803894 -0.002224510 0.001163303 2 6 0.021757535 -0.007174191 0.013294480 3 6 0.015847717 0.005201063 0.008147266 4 6 0.000416478 0.002555544 0.000476956 5 1 -0.000661807 0.000264350 -0.000800530 6 1 -0.000592233 -0.000190199 -0.000604563 7 6 0.001666825 -0.000112657 0.000775742 8 1 -0.000190169 -0.000068930 -0.000977160 9 1 -0.000757238 0.000397444 0.001037090 10 6 0.001073541 0.000111386 -0.000455464 11 1 -0.000100350 -0.000084516 -0.000848364 12 1 -0.000633829 -0.000009633 0.000609923 13 1 0.001322210 0.000464144 0.000811068 14 1 0.001225541 -0.000414614 0.000849837 15 6 -0.014634063 -0.002294940 -0.012112869 16 1 0.000353916 0.000201089 0.000623953 17 6 -0.019909823 0.001555007 -0.016848357 18 1 0.000698938 -0.000228367 0.000897625 19 6 -0.002249821 0.000641609 0.001090423 20 1 -0.000189471 0.000060344 0.000095729 21 1 -0.000139897 -0.000059175 0.000085602 22 8 -0.002419820 0.000083159 0.000481198 23 8 -0.002688075 0.001326591 0.002207113 ------------------------------------------------------------------- Cartesian Forces: Max 0.021757535 RMS 0.005586582 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= -0.0015501850 Current lowest Hessian eigenvalue = 0.0000027270 Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004388 at pt 34 Maximum DWI gradient std dev = 0.005417643 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.29322 # 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 1.984979 -0.858261 -0.608082 2 6 0 1.104312 -1.377523 0.282059 3 6 0 1.324936 1.373179 0.054437 4 6 0 2.093909 0.581042 -0.727963 5 1 0 2.502038 -1.472875 -1.338062 6 1 0 2.687773 0.978888 -1.545936 7 6 0 0.692327 -0.621384 1.514628 8 1 0 -0.314772 -0.933070 1.853094 9 1 0 1.392400 -0.945463 2.317713 10 6 0 0.768209 0.910995 1.370798 11 1 0 -0.223891 1.370204 1.554625 12 1 0 1.437673 1.317479 2.160855 13 1 0 1.195363 2.434570 -0.150499 14 1 0 0.827831 -2.431940 0.277769 15 6 0 -0.679025 0.573872 -1.111401 16 1 0 -0.211797 1.263193 -1.781758 17 6 0 -0.716254 -0.771868 -0.962134 18 1 0 -0.368024 -1.610177 -1.531060 19 6 0 -2.352715 0.103759 0.379027 20 1 0 -3.395299 0.096744 0.034700 21 1 0 -2.201973 0.222217 1.459216 22 8 0 -1.721801 -1.135951 -0.045148 23 8 0 -1.654368 1.182354 -0.307030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355566 0.000000 3 C 2.419487 2.768907 0.000000 4 C 1.448389 2.415662 1.353126 0.000000 5 H 1.085343 2.141850 3.380037 2.181139 0.000000 6 H 2.179130 3.376624 2.138688 1.086294 2.467561 7 C 2.496590 1.503564 2.551594 2.905078 3.483953 8 H 3.369249 2.163212 3.352997 3.841371 4.290604 9 H 2.986475 2.100847 3.240844 3.478286 3.856702 10 C 2.920063 2.556489 1.502120 2.504226 4.003364 11 H 3.810835 3.306592 2.156255 3.347414 4.886862 12 H 3.563762 3.302126 2.110168 3.052582 4.600149 13 H 3.416960 3.837636 1.088732 2.139255 4.287870 14 H 2.144805 1.090071 3.843946 3.419432 2.516681 15 C 3.066146 2.988304 2.452331 2.799328 3.789421 16 H 3.271683 3.600675 2.396927 2.625280 3.879154 17 C 2.725707 2.286765 3.130671 3.127654 3.315137 18 H 2.637023 2.347190 3.778932 3.392273 2.879818 19 C 4.551424 3.762264 3.904087 4.607134 5.385424 20 H 5.502054 4.741429 4.889815 5.563057 6.255138 21 H 4.792883 3.856992 3.967015 4.833954 5.729382 22 O 3.759551 2.855229 3.948196 4.239569 4.430119 23 O 4.183252 3.809240 3.007212 3.819468 5.038748 6 7 8 9 10 6 H 0.000000 7 C 3.988700 0.000000 8 H 4.921815 1.107229 0.000000 9 H 4.506539 1.113586 1.769311 0.000000 10 C 3.492374 1.540984 2.192267 2.175477 0.000000 11 H 4.271346 2.192596 2.324309 2.925237 1.108570 12 H 3.926537 2.175394 2.868928 2.268823 1.112475 13 H 2.508693 3.516326 4.199511 4.189930 2.195014 14 H 4.291740 2.196883 2.456379 2.586450 3.517596 15 C 3.418799 3.194569 3.345412 4.284623 2.893000 16 H 2.923004 3.903234 4.248096 4.925167 3.320100 17 C 3.872128 2.853261 2.848276 3.903070 3.237009 18 H 4.005169 3.373170 3.451638 4.284156 4.008505 19 C 5.466064 3.329820 2.720495 4.345717 3.372744 20 H 6.346681 4.406198 3.722461 5.405590 4.447804 21 H 5.789051 3.015246 2.247522 3.875566 3.050281 22 O 5.115589 2.919879 2.371542 3.913776 3.520659 23 O 4.520009 3.475469 3.306913 4.549690 2.959328 11 12 13 14 15 11 H 0.000000 12 H 1.769488 0.000000 13 H 2.460611 2.578559 0.000000 14 H 4.146417 4.239818 4.899123 0.000000 15 C 2.819394 3.967495 2.810490 3.638037 0.000000 16 H 3.338120 4.274096 2.452188 4.356201 1.069039 17 C 3.341402 4.331031 3.820245 2.584066 1.354504 18 H 4.292423 5.045983 4.550835 2.318885 2.245641 19 C 2.741861 4.360626 4.278076 4.068893 2.289895 20 H 3.740280 5.419256 5.154988 4.928301 2.986527 21 H 2.289058 3.865090 4.362061 4.197628 3.008505 22 O 3.329237 4.568155 4.611894 2.878278 2.268870 23 O 2.355273 3.958463 3.116650 4.423395 1.403053 16 17 18 19 20 16 H 0.000000 17 C 2.251163 0.000000 18 H 2.888513 1.071310 0.000000 19 C 3.255274 2.289855 3.244227 0.000000 20 H 3.846401 2.987548 3.811769 1.097995 0.000000 21 H 3.943139 3.009734 3.957625 1.097070 1.862529 22 O 3.324428 1.408738 2.065318 1.454255 2.080027 23 O 2.064550 2.264553 3.309254 1.456616 2.079944 21 22 23 21 H 0.000000 22 O 2.082858 0.000000 23 O 2.083593 2.334025 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8670329 1.0675693 0.9976338 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4318448750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000047 0.000028 0.000183 Rot= 1.000000 0.000014 0.000036 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222788289174E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.41D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.02D-05 Max=2.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.69D-06 Max=6.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=8.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.63D-07 Max=1.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=3.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.54D-09 Max=5.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001098147 -0.001649905 0.000910417 2 6 0.020717917 -0.006639757 0.012781956 3 6 0.015332101 0.004853088 0.008024450 4 6 0.000584911 0.001969970 0.000292631 5 1 -0.000578155 0.000236974 -0.000703547 6 1 -0.000512643 -0.000161397 -0.000532200 7 6 0.002074325 -0.000146557 0.001145798 8 1 -0.000180639 -0.000055448 -0.001033716 9 1 -0.000817707 0.000388475 0.001094516 10 6 0.001404988 0.000124804 -0.000193015 11 1 -0.000099117 -0.000116486 -0.000906211 12 1 -0.000695218 0.000022727 0.000660736 13 1 0.001507685 0.000479433 0.000901770 14 1 0.001492680 -0.000472268 0.000993207 15 6 -0.014380003 -0.001736578 -0.011924564 16 1 0.000093982 0.000148152 0.000362095 17 6 -0.018901156 0.000853910 -0.016135010 18 1 0.000400762 -0.000168639 0.000614244 19 6 -0.002367606 0.000602952 0.001103648 20 1 -0.000206358 0.000070465 0.000110549 21 1 -0.000146852 -0.000057748 0.000086797 22 8 -0.002905843 0.000222788 0.000257655 23 8 -0.002916200 0.001231046 0.002087796 ------------------------------------------------------------------- Cartesian Forces: Max 0.020717917 RMS 0.005371429 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 = 0.000002676 at pt 34 Maximum DWI gradient std dev = 0.004115526 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 1.55197 # 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 1.985982 -0.859546 -0.607332 2 6 0 1.121950 -1.383034 0.292902 3 6 0 1.338100 1.377199 0.061321 4 6 0 2.094444 0.582619 -0.727755 5 1 0 2.496614 -1.470701 -1.345024 6 1 0 2.682931 0.977401 -1.551199 7 6 0 0.694276 -0.621502 1.515743 8 1 0 -0.316833 -0.933617 1.842315 9 1 0 1.383985 -0.941680 2.329483 10 6 0 0.769554 0.911092 1.370732 11 1 0 -0.225058 1.368887 1.545068 12 1 0 1.430368 1.317982 2.168014 13 1 0 1.211758 2.439557 -0.140795 14 1 0 0.844422 -2.436921 0.288612 15 6 0 -0.691446 0.572391 -1.121628 16 1 0 -0.211728 1.264855 -1.779474 17 6 0 -0.732288 -0.771162 -0.975795 18 1 0 -0.364825 -1.612511 -1.526480 19 6 0 -2.354815 0.104267 0.379983 20 1 0 -3.397525 0.097522 0.035930 21 1 0 -2.203496 0.221626 1.460118 22 8 0 -1.723848 -1.135769 -0.045064 23 8 0 -1.656339 1.183123 -0.305717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353149 0.000000 3 C 2.422783 2.778352 0.000000 4 C 1.451242 2.418941 1.351316 0.000000 5 H 1.085562 2.140137 3.380901 2.181486 0.000000 6 H 2.179678 3.377725 2.137436 1.086384 2.463823 7 C 2.496520 1.502722 2.554341 2.905797 3.486193 8 H 3.362917 2.161655 3.354193 3.836468 4.285215 9 H 2.999004 2.100266 3.244050 3.489261 3.875539 10 C 2.920204 2.559085 1.501685 2.503373 4.003874 11 H 3.806237 3.309897 2.155235 3.341262 4.880921 12 H 3.571117 3.302522 2.109543 3.060593 4.610321 13 H 3.420696 3.848164 1.088769 2.138195 4.288489 14 H 2.143358 1.089824 3.852647 3.422451 2.516363 15 C 3.079540 3.018773 2.483172 2.813614 3.793133 16 H 3.273672 3.617286 2.408966 2.624879 3.873904 17 C 2.744553 2.328558 3.158730 3.143989 3.324379 18 H 2.634024 2.360786 3.789384 3.391837 2.870692 19 C 4.554805 3.782531 3.919123 4.609969 5.384472 20 H 5.505626 4.762744 4.905544 5.565991 6.253577 21 H 4.795311 3.872457 3.979307 4.836259 5.729208 22 O 3.762351 2.876443 3.962556 4.242438 4.428812 23 O 4.186881 3.829151 3.023086 3.821923 5.036860 6 7 8 9 10 6 H 0.000000 7 C 3.989658 0.000000 8 H 4.915945 1.107432 0.000000 9 H 4.519936 1.113726 1.769232 0.000000 10 C 3.493293 1.541279 2.192163 2.174740 0.000000 11 H 4.265740 2.192644 2.323425 2.922849 1.108703 12 H 3.939220 2.174600 2.868534 2.265898 1.112605 13 H 2.508285 3.518806 4.200907 4.191026 2.194645 14 H 4.292157 2.196392 2.454064 2.586895 3.519344 15 C 3.425637 3.209569 3.345647 4.302324 2.908798 16 H 2.917840 3.903543 4.238122 4.929364 3.318413 17 C 3.879728 2.874934 2.853198 3.928429 3.254490 18 H 3.999634 3.370299 3.436856 4.286817 4.006149 19 C 5.465411 3.333714 2.714588 4.344328 3.375535 20 H 6.345480 4.410179 3.717114 5.403995 4.450634 21 H 5.789335 3.018451 2.245030 3.870284 3.053258 22 O 5.114062 2.923681 2.362786 3.915964 3.522950 23 O 4.519161 3.478474 3.299834 4.550015 2.961325 11 12 13 14 15 11 H 0.000000 12 H 1.769488 0.000000 13 H 2.460266 2.576106 0.000000 14 H 4.148089 4.239667 4.909110 0.000000 15 C 2.821913 3.984940 2.840868 3.661096 0.000000 16 H 3.326196 4.275741 2.468098 4.369848 1.068830 17 C 3.345422 4.350303 3.845161 2.619063 1.352061 18 H 4.282835 5.045769 4.563441 2.331628 2.245970 19 C 2.737253 4.358643 4.294792 4.086698 2.289273 20 H 3.736095 5.416996 5.173186 4.947864 2.981326 21 H 2.288589 3.861098 4.375626 4.210713 3.012432 22 O 3.323882 4.568116 4.627084 2.898335 2.267742 23 O 2.347015 3.957940 3.135572 4.439791 1.403468 16 17 18 19 20 16 H 0.000000 17 C 2.249944 0.000000 18 H 2.892521 1.070584 0.000000 19 C 3.256231 2.288472 3.246843 0.000000 20 H 3.848073 2.980216 3.816098 1.098026 0.000000 21 H 3.943403 3.013927 3.957845 1.096979 1.862637 22 O 3.325309 1.407974 2.066112 1.454810 2.080567 23 O 2.065319 2.263207 3.312678 1.456703 2.080139 21 22 23 21 H 0.000000 22 O 2.082825 0.000000 23 O 2.083754 2.334471 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597060 1.0618188 0.9931234 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0084941657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000041 0.000028 0.000179 Rot= 1.000000 0.000016 0.000041 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.256442415022E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.74D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.19D-06 Max=6.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.53D-07 Max=7.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.55D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.82D-08 Max=2.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.57D-09 Max=4.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001261158 -0.001190507 0.000724656 2 6 0.019357176 -0.005897372 0.011964265 3 6 0.014569175 0.004341038 0.007705103 4 6 0.000681294 0.001498412 0.000136794 5 1 -0.000483986 0.000203969 -0.000593067 6 1 -0.000428288 -0.000132463 -0.000454731 7 6 0.002383657 -0.000162699 0.001433435 8 1 -0.000157241 -0.000042821 -0.001049955 9 1 -0.000841351 0.000357704 0.001096754 10 6 0.001670249 0.000117767 0.000056346 11 1 -0.000089434 -0.000144112 -0.000931016 12 1 -0.000726571 0.000057185 0.000676190 13 1 0.001628596 0.000468815 0.000958972 14 1 0.001685782 -0.000497816 0.001090653 15 6 -0.013851637 -0.001330824 -0.011421257 16 1 -0.000129187 0.000100459 0.000132195 17 6 -0.017548288 0.000375464 -0.015005496 18 1 0.000133455 -0.000118646 0.000351329 19 6 -0.002421474 0.000550394 0.001078458 20 1 -0.000218000 0.000078133 0.000125105 21 1 -0.000144564 -0.000055164 0.000084117 22 8 -0.003286738 0.000349706 -0.000029161 23 8 -0.003043782 0.001073377 0.001870314 ------------------------------------------------------------------- Cartesian Forces: Max 0.019357176 RMS 0.005056045 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 = 0.000001614 at pt 34 Maximum DWI gradient std dev = 0.003251404 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.81072 # 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 1.987174 -0.860518 -0.606699 2 6 0 1.139350 -1.388165 0.303612 3 6 0 1.351315 1.380967 0.068302 4 6 0 2.095091 0.583885 -0.727677 5 1 0 2.491878 -1.468743 -1.351169 6 1 0 2.678690 0.976117 -1.555940 7 6 0 0.696596 -0.621634 1.517153 8 1 0 -0.318752 -0.934087 1.830862 9 1 0 1.374981 -0.938078 2.341831 10 6 0 0.771205 0.911180 1.370880 11 1 0 -0.226188 1.367232 1.534783 12 1 0 1.422421 1.318895 2.175679 13 1 0 1.230201 2.444681 -0.130009 14 1 0 0.863802 -2.442370 0.300993 15 6 0 -0.704074 0.571175 -1.131956 16 1 0 -0.213950 1.266021 -1.779253 17 6 0 -0.747995 -0.770820 -0.989170 18 1 0 -0.364222 -1.614263 -1.524145 19 6 0 -2.357078 0.104756 0.380963 20 1 0 -3.399996 0.098420 0.037398 21 1 0 -2.205046 0.221029 1.461029 22 8 0 -1.726260 -1.135495 -0.045188 23 8 0 -1.658501 1.183818 -0.304496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351252 0.000000 3 C 2.425737 2.787184 0.000000 4 C 1.453473 2.421978 1.349860 0.000000 5 H 1.085770 2.138719 3.381808 2.181620 0.000000 6 H 2.180018 3.378953 2.136349 1.086487 2.460522 7 C 2.496679 1.502092 2.556998 2.906600 3.488251 8 H 3.356250 2.159802 3.354880 3.831057 4.279114 9 H 3.012413 2.100581 3.247686 3.500973 3.894523 10 C 2.920328 2.561558 1.501312 2.502745 4.004285 11 H 3.801025 3.312505 2.153897 3.334770 4.874356 12 H 3.579164 3.303474 2.109490 3.069560 4.620965 13 H 3.424118 3.858367 1.088800 2.137242 4.289283 14 H 2.141991 1.089625 3.861311 3.425267 2.515595 15 C 3.093292 3.049276 2.514161 2.828237 3.797818 16 H 3.277499 3.635169 2.424196 2.627317 3.870878 17 C 2.763237 2.369488 3.186775 3.160181 3.333904 18 H 2.634180 2.377508 3.801363 3.393294 2.865031 19 C 4.558482 3.802606 3.934292 4.613074 5.384102 20 H 5.509631 4.783981 4.921467 5.569290 6.252863 21 H 4.797912 3.887687 3.991598 4.838727 5.729300 22 O 3.765701 2.897797 3.977051 4.245560 4.428242 23 O 4.190654 3.848748 3.039217 3.824716 5.035597 6 7 8 9 10 6 H 0.000000 7 C 3.990664 0.000000 8 H 4.909579 1.107688 0.000000 9 H 4.533919 1.113749 1.769135 0.000000 10 C 3.494136 1.541584 2.191939 2.174177 0.000000 11 H 4.259560 2.192585 2.322132 2.920535 1.108891 12 H 3.952301 2.173967 2.868189 2.263578 1.112662 13 H 2.507605 3.521387 4.202422 4.192138 2.194305 14 H 4.292793 2.195924 2.452317 2.586353 3.521297 15 C 3.433195 3.225283 3.345531 4.320592 2.925105 16 H 2.915696 3.906229 4.228994 4.936202 3.319606 17 C 3.887825 2.896679 2.857181 3.953552 3.272144 18 H 3.996298 3.370480 3.423563 4.292764 4.006024 19 C 5.465329 3.338188 2.708537 4.342899 3.378818 20 H 6.345038 4.414773 3.711691 5.402328 4.453950 21 H 5.789917 3.022046 2.242582 3.864704 3.056551 22 O 5.113205 2.928343 2.353977 3.918486 3.525827 23 O 4.518902 3.482032 3.292446 4.550550 2.963897 11 12 13 14 15 11 H 0.000000 12 H 1.769462 0.000000 13 H 2.460386 2.573041 0.000000 14 H 4.150107 4.239531 4.919683 0.000000 15 C 2.823753 4.002689 2.873211 3.686873 0.000000 16 H 3.315604 4.280420 2.488939 4.386473 1.068656 17 C 3.348714 4.369655 3.871804 2.656406 1.350284 18 H 4.273805 5.048189 4.578300 2.350517 2.246209 19 C 2.732369 4.356576 4.313342 4.107106 2.288864 20 H 3.731636 5.414565 5.193428 4.970420 2.976388 21 H 2.288035 3.856755 4.390553 4.225780 3.016471 22 O 3.318158 4.568422 4.643869 2.921676 2.266860 23 O 2.338399 3.957473 3.156710 4.458461 1.403906 16 17 18 19 20 16 H 0.000000 17 C 2.249035 0.000000 18 H 2.895463 1.069989 0.000000 19 C 3.257003 2.287585 3.248990 0.000000 20 H 3.848948 2.973639 3.819375 1.098069 0.000000 21 H 3.944097 3.018317 3.958307 1.096894 1.862703 22 O 3.325860 1.407513 2.066804 1.455252 2.081048 23 O 2.066008 2.262390 3.315412 1.456791 2.080333 21 22 23 21 H 0.000000 22 O 2.082807 0.000000 23 O 2.083928 2.334747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8523821 1.0558164 0.9884911 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.5673146295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000040 0.000026 0.000174 Rot= 1.000000 0.000017 0.000044 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.288087204696E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.29D-04 Max=6.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.77D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.88D-07 Max=7.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.50D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.78D-08 Max=2.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.54D-09 Max=3.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001334267 -0.000841221 0.000589158 2 6 0.017865225 -0.005074925 0.011010436 3 6 0.013682241 0.003761116 0.007281663 4 6 0.000730249 0.001134949 0.000006481 5 1 -0.000389915 0.000169132 -0.000483558 6 1 -0.000347984 -0.000105884 -0.000381576 7 6 0.002596620 -0.000163454 0.001631925 8 1 -0.000123929 -0.000032630 -0.001032300 9 1 -0.000832516 0.000315223 0.001056994 10 6 0.001869879 0.000096755 0.000276821 11 1 -0.000072613 -0.000165219 -0.000927891 12 1 -0.000731484 0.000087881 0.000664486 13 1 0.001689076 0.000438553 0.000986086 14 1 0.001804288 -0.000494108 0.001144415 15 6 -0.013158643 -0.001040781 -0.010730253 16 1 -0.000304777 0.000061919 -0.000053392 17 6 -0.016060428 0.000076336 -0.013658687 18 1 -0.000083969 -0.000081449 0.000131332 19 6 -0.002426137 0.000494024 0.001025240 20 1 -0.000225268 0.000083131 0.000138955 21 1 -0.000134368 -0.000052187 0.000078488 22 8 -0.003575448 0.000446345 -0.000345410 23 8 -0.003104366 0.000886496 0.001590590 ------------------------------------------------------------------- Cartesian Forces: Max 0.017865225 RMS 0.004693395 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 = 0.000000942 at pt 34 Maximum DWI gradient std dev = 0.002703666 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 2.06948 # 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 1.988514 -0.861246 -0.606152 2 6 0 1.156534 -1.392857 0.314157 3 6 0 1.364596 1.384434 0.075363 4 6 0 2.095828 0.584912 -0.727720 5 1 0 2.487851 -1.467026 -1.356492 6 1 0 2.675026 0.975024 -1.560199 7 6 0 0.699265 -0.621769 1.518824 8 1 0 -0.320423 -0.934503 1.818925 9 1 0 1.365587 -0.934742 2.354495 10 6 0 0.773152 0.911246 1.371240 11 1 0 -0.227206 1.365262 1.523900 12 1 0 1.413974 1.320214 2.183698 13 1 0 1.250430 2.449810 -0.118252 14 1 0 0.885639 -2.448109 0.314723 15 6 0 -0.716895 0.570147 -1.142322 16 1 0 -0.218213 1.266777 -1.780871 17 6 0 -0.763368 -0.770724 -1.002159 18 1 0 -0.365938 -1.615565 -1.523829 19 6 0 -2.359498 0.105225 0.381956 20 1 0 -3.402718 0.099432 0.039135 21 1 0 -2.206554 0.220424 1.461927 22 8 0 -1.729043 -1.135142 -0.045561 23 8 0 -1.660855 1.184422 -0.303408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349729 0.000000 3 C 2.428336 2.795292 0.000000 4 C 1.455221 2.424737 1.348658 0.000000 5 H 1.085964 2.137515 3.382711 2.181625 0.000000 6 H 2.180228 3.380220 2.135394 1.086591 2.457670 7 C 2.497005 1.501630 2.559511 2.907478 3.490120 8 H 3.349262 2.157734 3.355111 3.825218 4.272383 9 H 3.026362 2.101560 3.251619 3.513211 3.913339 10 C 2.920430 2.563844 1.501003 2.502318 4.004609 11 H 3.795244 3.314429 2.152315 3.327946 4.867243 12 H 3.587775 3.304877 2.109891 3.079277 4.631939 13 H 3.427230 3.868059 1.088828 2.136350 4.290228 14 H 2.140673 1.089469 3.869765 3.427895 2.514472 15 C 3.107347 3.079684 2.545275 2.843154 3.803465 16 H 3.283001 3.654138 2.442280 2.632271 3.869957 17 C 2.781702 2.409514 3.214652 3.176171 3.343772 18 H 2.637152 2.397021 3.814729 3.396495 2.862547 19 C 4.562415 3.822477 3.949589 4.616428 5.384327 20 H 5.514044 4.805137 4.937593 5.572950 6.253029 21 H 4.800578 3.902616 4.003822 4.841270 5.729608 22 O 3.769550 2.919310 3.991677 4.248949 4.428418 23 O 4.194557 3.868002 3.055622 3.827809 5.034971 6 7 8 9 10 6 H 0.000000 7 C 3.991712 0.000000 8 H 4.902804 1.107983 0.000000 9 H 4.548260 1.113680 1.769029 0.000000 10 C 3.494929 1.541874 2.191602 2.173808 0.000000 11 H 4.252870 2.192412 2.320485 2.918373 1.109122 12 H 3.965624 2.173515 2.867916 2.261933 1.112653 13 H 2.506727 3.523975 4.204023 4.193201 2.193983 14 H 4.293610 2.195475 2.451165 2.584821 3.523372 15 C 3.441465 3.241585 3.345168 4.339257 2.941868 16 H 2.916274 3.911056 4.220736 4.945337 3.323404 17 C 3.896357 2.918362 2.860339 3.978250 3.289824 18 H 3.994989 3.373429 3.411733 4.301522 4.007958 19 C 5.465799 3.343206 2.702544 4.341509 3.382581 20 H 6.345354 4.419941 3.706375 5.400661 4.457740 21 H 5.790725 3.025939 2.240266 3.858921 3.060083 22 O 5.112999 2.933860 2.345373 3.921373 3.529308 23 O 4.519208 3.486119 3.284951 4.551336 2.967064 11 12 13 14 15 11 H 0.000000 12 H 1.769417 0.000000 13 H 2.460958 2.569379 0.000000 14 H 4.152389 4.239395 4.930533 0.000000 15 C 2.825021 4.020649 2.907271 3.714965 0.000000 16 H 3.306251 4.287738 2.514117 4.405722 1.068514 17 C 3.351250 4.388909 3.899809 2.695741 1.348977 18 H 4.265352 5.052984 4.595168 2.374836 2.246343 19 C 2.727343 4.354488 4.333459 4.129764 2.288606 20 H 3.727027 5.412023 5.215443 4.995590 2.971710 21 H 2.287425 3.852105 4.406571 4.242499 3.020513 22 O 3.312212 4.569128 4.662020 2.947922 2.266128 23 O 2.329616 3.957110 3.179791 4.479063 1.404340 16 17 18 19 20 16 H 0.000000 17 C 2.248332 0.000000 18 H 2.897549 1.069508 0.000000 19 C 3.257626 2.287071 3.250757 0.000000 20 H 3.849181 2.967766 3.821794 1.098120 0.000000 21 H 3.945135 3.022727 3.958973 1.096814 1.862736 22 O 3.326127 1.407270 2.067399 1.455595 2.081474 23 O 2.066614 2.261931 3.317554 1.456878 2.080536 21 22 23 21 H 0.000000 22 O 2.082810 0.000000 23 O 2.084104 2.334848 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8451620 1.0495963 0.9837571 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.1133060289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000045 0.000022 0.000169 Rot= 1.000000 0.000018 0.000046 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317520371079E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.30D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.65D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=5.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.34D-07 Max=6.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.45D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.68D-08 Max=2.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.28D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001352519 -0.000583814 0.000489173 2 6 0.016353619 -0.004257713 0.010022604 3 6 0.012743377 0.003176168 0.006809994 4 6 0.000750962 0.000860523 -0.000099347 5 1 -0.000302828 0.000135417 -0.000383665 6 1 -0.000276945 -0.000082738 -0.000317395 7 6 0.002725456 -0.000152803 0.001749012 8 1 -0.000084763 -0.000025466 -0.000987938 9 1 -0.000797312 0.000269487 0.000988687 10 6 0.002010890 0.000069001 0.000461690 11 1 -0.000050325 -0.000178772 -0.000902093 12 1 -0.000714506 0.000111048 0.000633800 13 1 0.001697152 0.000394734 0.000987232 14 1 0.001855046 -0.000466476 0.001159533 15 6 -0.012366433 -0.000829070 -0.009936750 16 1 -0.000432836 0.000033259 -0.000192913 17 6 -0.014559144 -0.000093815 -0.012234134 18 1 -0.000247318 -0.000055857 -0.000037798 19 6 -0.002393410 0.000439756 0.000952713 20 1 -0.000228919 0.000085677 0.000151742 21 1 -0.000118084 -0.000049200 0.000070749 22 8 -0.003789656 0.000503634 -0.000661740 23 8 -0.003126542 0.000697022 0.001276844 ------------------------------------------------------------------- Cartesian Forces: Max 0.016353619 RMS 0.004316214 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 = 0.000000510 at pt 34 Maximum DWI gradient std dev = 0.002409720 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 = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 2.32825 # 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 1.989979 -0.861784 -0.605665 2 6 0 1.173525 -1.397079 0.324527 3 6 0 1.377954 1.387573 0.082498 4 6 0 2.096647 0.585752 -0.727876 5 1 0 2.484528 -1.465561 -1.361028 6 1 0 2.671892 0.974109 -1.564038 7 6 0 0.702263 -0.621898 1.520723 8 1 0 -0.321747 -0.934894 1.806692 9 1 0 1.356006 -0.931709 2.367251 10 6 0 0.775391 0.911285 1.371809 11 1 0 -0.228037 1.363019 1.512556 12 1 0 1.405175 1.321898 2.191944 13 1 0 1.272170 2.454823 -0.105646 14 1 0 0.909566 -2.453955 0.329595 15 6 0 -0.729891 0.569257 -1.152672 16 1 0 -0.224261 1.267207 -1.784089 17 6 0 -0.778414 -0.770787 -1.014697 18 1 0 -0.369659 -1.616529 -1.525250 19 6 0 -2.362071 0.105678 0.382947 20 1 0 -3.405697 0.100548 0.041176 21 1 0 -2.207948 0.219806 1.462790 22 8 0 -1.732210 -1.134729 -0.046216 23 8 0 -1.663418 1.184929 -0.302492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348479 0.000000 3 C 2.430587 2.802616 0.000000 4 C 1.456597 2.427205 1.347643 0.000000 5 H 1.086139 2.136472 3.383585 2.181564 0.000000 6 H 2.180364 3.381466 2.134552 1.086690 2.455261 7 C 2.497455 1.501292 2.561839 2.908422 3.491808 8 H 3.341989 2.155520 3.354949 3.819035 4.265119 9 H 3.040566 2.102996 3.255710 3.525769 3.931746 10 C 2.920514 2.565902 1.500752 2.502072 4.004865 11 H 3.788958 3.315709 2.150552 3.320818 4.859666 12 H 3.596815 3.306622 2.110644 3.089562 4.643118 13 H 3.430036 3.877103 1.088857 2.135499 4.291294 14 H 2.139396 1.089352 3.877858 3.430339 2.513093 15 C 3.121664 3.109917 2.576489 2.858328 3.810037 16 H 3.290007 3.674029 2.462870 2.639428 3.870987 17 C 2.799926 2.448638 3.242264 3.191933 3.354019 18 H 2.642569 2.418936 3.829312 3.401251 2.862891 19 C 4.566583 3.842152 3.965011 4.620018 5.385143 20 H 5.518859 4.826225 4.953933 5.576975 6.254089 21 H 4.803222 3.917183 4.015915 4.843807 5.730074 22 O 3.773880 2.941015 4.006456 4.252629 4.429340 23 O 4.198602 3.886922 3.072332 3.831194 5.034982 6 7 8 9 10 6 H 0.000000 7 C 3.992797 0.000000 8 H 4.895711 1.108306 0.000000 9 H 4.562755 1.113541 1.768924 0.000000 10 C 3.495692 1.542132 2.191167 2.173625 0.000000 11 H 4.245735 2.192126 2.318556 2.916414 1.109387 12 H 3.979062 2.173239 2.867716 2.260950 1.112588 13 H 2.505722 3.526483 4.205686 4.194144 2.193667 14 H 4.294562 2.195039 2.450611 2.582360 3.525486 15 C 3.450398 3.258367 3.344681 4.358179 2.959031 16 H 2.919252 3.917773 4.213367 4.956420 3.329516 17 C 3.905258 2.939885 2.862815 4.002401 3.307429 18 H 3.995490 3.378796 3.401289 4.312594 4.011725 19 C 5.466782 3.348738 2.696806 4.340246 3.386816 20 H 6.346409 4.425644 3.701342 5.399074 4.461993 21 H 5.791675 3.030041 2.238159 3.853025 3.063777 22 O 5.113422 2.940230 2.337222 3.924681 3.533416 23 O 4.520050 3.490728 3.277558 4.552428 2.970851 11 12 13 14 15 11 H 0.000000 12 H 1.769361 0.000000 13 H 2.461957 2.565176 0.000000 14 H 4.154856 4.239227 4.941358 0.000000 15 C 2.825838 4.038742 2.942766 3.744963 0.000000 16 H 3.298039 4.297313 2.543012 4.427220 1.068401 17 C 3.353065 4.407940 3.928845 2.736686 1.348002 18 H 4.257468 5.059835 4.613760 2.403779 2.246384 19 C 2.722320 4.352449 4.354873 4.154296 2.288459 20 H 3.722408 5.409436 5.238951 5.022964 2.967306 21 H 2.286801 3.847198 4.423405 4.260519 3.024469 22 O 3.306214 4.570291 4.681315 2.976671 2.265493 23 O 2.320869 3.956922 3.204537 4.501250 1.404753 16 17 18 19 20 16 H 0.000000 17 C 2.247769 0.000000 18 H 2.898977 1.069124 0.000000 19 C 3.258132 2.286825 3.252217 0.000000 20 H 3.848924 2.962551 3.823555 1.098175 0.000000 21 H 3.946427 3.027009 3.959775 1.096741 1.862743 22 O 3.326170 1.407172 2.067902 1.455855 2.081852 23 O 2.067141 2.261701 3.319204 1.456958 2.080752 21 22 23 21 H 0.000000 22 O 2.082833 0.000000 23 O 2.084273 2.334785 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8381169 1.0431841 0.9789310 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.6501025861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000055 0.000018 0.000166 Rot= 1.000000 0.000019 0.000047 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344679916408E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.32D-04 Max=6.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.95D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=2.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=4.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=6.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.39D-07 Max=1.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=2.54D-08 Max=2.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.96D-09 Max=3.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001341145 -0.000398628 0.000415306 2 6 0.014885994 -0.003497156 0.009057203 3 6 0.011795070 0.002624008 0.006321695 4 6 0.000756323 0.000655085 -0.000179555 5 1 -0.000226649 0.000104905 -0.000297675 6 1 -0.000217612 -0.000063329 -0.000263697 7 6 0.002787090 -0.000135129 0.001799001 8 1 -0.000043367 -0.000021199 -0.000924223 9 1 -0.000742427 0.000226175 0.000903760 10 6 0.002103181 0.000040720 0.000609702 11 1 -0.000024422 -0.000184773 -0.000858794 12 1 -0.000680347 0.000125230 0.000591061 13 1 0.001662621 0.000342936 0.000966738 14 1 0.001848630 -0.000421464 0.001142345 15 6 -0.011517428 -0.000668379 -0.009096389 16 1 -0.000518765 0.000013455 -0.000290401 17 6 -0.013111875 -0.000177734 -0.010825124 18 1 -0.000360612 -0.000039108 -0.000157658 19 6 -0.002332996 0.000390420 0.000868243 20 1 -0.000229604 0.000086190 0.000163234 21 1 -0.000097688 -0.000046299 0.000061636 22 8 -0.003945226 0.000520749 -0.000956399 23 8 -0.003131033 0.000523324 0.000949993 ------------------------------------------------------------------- Cartesian Forces: Max 0.014885994 RMS 0.003944076 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 = 0.000000231 at pt 34 Maximum DWI gradient std dev = 0.002322013 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.58703 # 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 1.991564 -0.862176 -0.605219 2 6 0 1.190350 -1.400826 0.334725 3 6 0 1.391397 1.390372 0.089705 4 6 0 2.097547 0.586444 -0.728131 5 1 0 2.481874 -1.464346 -1.364842 6 1 0 2.669217 0.973352 -1.567528 7 6 0 0.705578 -0.622014 1.522821 8 1 0 -0.322639 -0.935288 1.794343 9 1 0 1.346435 -0.928976 2.379927 10 6 0 0.777920 0.911292 1.372583 11 1 0 -0.228601 1.360553 1.500890 12 1 0 1.396174 1.323884 2.200316 13 1 0 1.295146 2.459615 -0.092323 14 1 0 0.935214 -2.459740 0.345394 15 6 0 -0.743032 0.568476 -1.162960 16 1 0 -0.231853 1.267389 -1.788667 17 6 0 -0.793150 -0.770947 -1.026742 18 1 0 -0.375074 -1.617249 -1.528105 19 6 0 -2.364794 0.106115 0.383925 20 1 0 -3.408940 0.101761 0.043553 21 1 0 -2.209163 0.219175 1.463599 22 8 0 -1.735780 -1.134279 -0.047179 23 8 0 -1.666214 1.185337 -0.301783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347436 0.000000 3 C 2.432507 2.809135 0.000000 4 C 1.457682 2.429385 1.346775 0.000000 5 H 1.086296 2.135556 3.384414 2.181478 0.000000 6 H 2.180462 3.382652 2.133811 1.086780 2.453273 7 C 2.497998 1.501041 2.563955 2.909422 3.493329 8 H 3.334484 2.153218 3.354461 3.812591 4.257423 9 H 3.054792 2.104722 3.259833 3.538459 3.949574 10 C 2.920586 2.567710 1.500549 2.501987 4.005073 11 H 3.782242 3.316410 2.148657 3.313419 4.851716 12 H 3.606158 3.308600 2.111663 3.100249 4.654387 13 H 3.432543 3.885403 1.088889 2.134682 4.292446 14 H 2.138166 1.089269 3.885465 3.432595 2.511548 15 C 3.136216 3.139932 2.607771 2.873724 3.817478 16 H 3.298360 3.694702 2.485628 2.648495 3.873799 17 C 2.817914 2.486888 3.269556 3.207461 3.364654 18 H 2.650063 2.442852 3.844933 3.407356 2.865691 19 C 4.570979 3.861649 3.980559 4.623837 5.386531 20 H 5.524086 4.847269 4.970501 5.581381 6.256033 21 H 4.805771 3.931341 4.027818 4.846268 5.730632 22 O 3.778696 2.962960 4.021422 4.256639 4.431003 23 O 4.202823 3.905552 3.089382 3.834884 5.035627 6 7 8 9 10 6 H 0.000000 7 C 3.993911 0.000000 8 H 4.888383 1.108646 0.000000 9 H 4.577226 1.113353 1.768829 0.000000 10 C 3.496442 1.542346 2.190656 2.173600 0.000000 11 H 4.238215 2.191744 2.316429 2.914684 1.109677 12 H 3.992513 2.173118 2.867576 2.260556 1.112480 13 H 2.504651 3.528841 4.207387 4.194901 2.193348 14 H 4.295597 2.194608 2.450633 2.579082 3.527565 15 C 3.459920 3.275539 3.344201 4.377245 2.976541 16 H 2.924307 3.926139 4.206898 4.969123 3.337656 17 C 3.914462 2.961188 2.864770 4.025939 3.324898 18 H 3.997559 3.386215 3.392121 4.325509 4.017077 19 C 5.468229 3.354763 2.691504 4.339200 3.391520 20 H 6.348168 4.431855 3.696754 5.397652 4.466705 21 H 5.792676 3.034274 2.236324 3.847100 3.067568 22 O 5.114447 2.947463 2.329757 3.928490 3.538188 23 O 4.521394 3.495868 3.270472 4.553892 2.975297 11 12 13 14 15 11 H 0.000000 12 H 1.769303 0.000000 13 H 2.463345 2.560524 0.000000 14 H 4.157436 4.238989 4.951888 0.000000 15 C 2.826327 4.056903 2.979402 3.776470 0.000000 16 H 3.290878 4.308787 2.575017 4.450590 1.068313 17 C 3.354240 4.426664 3.958616 2.778852 1.347264 18 H 4.250126 5.068402 4.633780 2.436523 2.246356 19 C 2.717452 4.350530 4.377320 4.180329 2.288393 20 H 3.717921 5.406877 5.263683 5.052135 2.963201 21 H 2.286211 3.842081 4.440793 4.279494 3.028260 22 O 3.300347 4.571972 4.701555 3.007519 2.264926 23 O 2.312371 3.957008 3.230682 4.524693 1.405136 16 17 18 19 20 16 H 0.000000 17 C 2.247308 0.000000 18 H 2.899920 1.068821 0.000000 19 C 3.258550 2.286762 3.253433 0.000000 20 H 3.848324 2.957957 3.824846 1.098232 0.000000 21 H 3.947878 3.031044 3.960634 1.096676 1.862734 22 O 3.326046 1.407162 2.068314 1.456051 2.082184 23 O 2.067594 2.261604 3.320451 1.457028 2.080983 21 22 23 21 H 0.000000 22 O 2.082877 0.000000 23 O 2.084427 2.334584 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8312942 1.0365970 0.9740141 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.1801479309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000070 0.000013 0.000164 Rot= 1.000000 0.000019 0.000046 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369587729455E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.32D-04 Max=6.06D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.78D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.50D-05 Max=2.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.97D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.34D-07 Max=6.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.33D-07 Max=1.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=2.40D-08 Max=2.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=3.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001316691 -0.000268360 0.000362397 2 6 0.013495605 -0.002819980 0.008142109 3 6 0.010861825 0.002125235 0.005833492 4 6 0.000754520 0.000501478 -0.000232546 5 1 -0.000162965 0.000078805 -0.000226798 6 1 -0.000170291 -0.000047553 -0.000220055 7 6 0.002799212 -0.000114425 0.001797677 8 1 -0.000002661 -0.000019243 -0.000848048 9 1 -0.000674367 0.000188227 0.000811556 10 6 0.002157290 0.000016241 0.000722721 11 1 0.000003250 -0.000184073 -0.000802818 12 1 -0.000633448 0.000130835 0.000541608 13 1 0.001595494 0.000287894 0.000928897 14 1 0.001796849 -0.000365750 0.001099574 15 6 -0.010641686 -0.000541447 -0.008245207 16 1 -0.000569879 0.000000734 -0.000352438 17 6 -0.011753283 -0.000207602 -0.009489556 18 1 -0.000431679 -0.000028346 -0.000235152 19 6 -0.002252992 0.000346887 0.000778032 20 1 -0.000227887 0.000085138 0.000173274 21 1 -0.000075055 -0.000043450 0.000051772 22 8 -0.004053812 0.000502992 -0.001215528 23 8 -0.003130731 0.000375764 0.000625035 ------------------------------------------------------------------- Cartesian Forces: Max 0.013495605 RMS 0.003588030 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 = 0.000000051 at pt 33 Maximum DWI gradient std dev = 0.002390777 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.84582 # 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 1.993275 -0.862455 -0.604797 2 6 0 1.207036 -1.404107 0.344757 3 6 0 1.404930 1.392831 0.096978 4 6 0 2.098535 0.587018 -0.728468 5 1 0 2.479838 -1.463364 -1.368016 6 1 0 2.666926 0.972736 -1.570736 7 6 0 0.709206 -0.622112 1.525094 8 1 0 -0.323027 -0.935710 1.782038 9 1 0 1.337054 -0.926514 2.392394 10 6 0 0.780745 0.911270 1.373556 11 1 0 -0.228826 1.357919 1.489038 12 1 0 1.387119 1.326101 2.208731 13 1 0 1.319093 2.464102 -0.078422 14 1 0 0.962225 -2.465315 0.361906 15 6 0 -0.756288 0.567784 -1.173139 16 1 0 -0.240771 1.267388 -1.794381 17 6 0 -0.807597 -0.771160 -1.038277 18 1 0 -0.381892 -1.617793 -1.532105 19 6 0 -2.367665 0.106541 0.384879 20 1 0 -3.412455 0.103067 0.046301 21 1 0 -2.210137 0.218527 1.464332 22 8 0 -1.739779 -1.133815 -0.048466 23 8 0 -1.669278 1.185655 -0.301318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346556 0.000000 3 C 2.434122 2.814857 0.000000 4 C 1.458542 2.431288 1.346025 0.000000 5 H 1.086434 2.134744 3.385186 2.181394 0.000000 6 H 2.180543 3.383752 2.133163 1.086859 2.451669 7 C 2.498607 1.500848 2.565841 2.910459 3.494700 8 H 3.326800 2.150875 3.353708 3.805956 4.249389 9 H 3.068858 2.106613 3.263878 3.551114 3.966718 10 C 2.920652 2.569265 1.500386 2.502042 4.005249 11 H 3.775174 3.316604 2.146673 3.305787 4.843475 12 H 3.615680 3.310719 2.112881 3.111188 4.665647 13 H 3.434759 3.892901 1.088924 2.133901 4.293642 14 H 2.136993 1.089214 3.892488 3.434654 2.509917 15 C 3.150982 3.169701 2.639084 2.889310 3.825709 16 H 3.307915 3.716039 2.510241 2.659216 3.878209 17 C 2.835687 2.524312 3.296503 3.222767 3.375663 18 H 2.659296 2.468393 3.861412 3.414607 2.870588 19 C 4.575611 3.880999 3.996236 4.627888 5.388463 20 H 5.529745 4.868300 4.987310 5.586187 6.258843 21 H 4.808169 3.945055 4.039474 4.848588 5.731215 22 O 3.784023 2.985196 4.036618 4.261024 4.433394 23 O 4.207273 3.923960 3.106818 3.838911 5.036895 6 7 8 9 10 6 H 0.000000 7 C 3.995044 0.000000 8 H 4.880889 1.108994 0.000000 9 H 4.591526 1.113133 1.768753 0.000000 10 C 3.497186 1.542512 2.190092 2.173697 0.000000 11 H 4.230362 2.191284 2.314186 2.913188 1.109984 12 H 4.005888 2.173123 2.867482 2.260644 1.112336 13 H 2.503562 3.530998 4.209108 4.195418 2.193022 14 H 4.296662 2.194179 2.451191 2.575129 3.529546 15 C 3.469937 3.293021 3.343842 4.396366 2.994346 16 H 2.931132 3.935935 4.201331 4.983155 3.347558 17 C 3.923900 2.982243 2.866367 4.048848 3.342205 18 H 4.000953 3.395341 3.384116 4.339855 4.023773 19 C 5.470085 3.361274 2.686799 4.338464 3.396698 20 H 6.350591 4.438558 3.692751 5.396483 4.471882 21 H 5.793635 3.038573 2.234812 3.841222 3.071402 22 O 5.116044 2.955580 2.323183 3.932897 3.543665 23 O 4.523209 3.501570 3.263887 4.555807 2.980454 11 12 13 14 15 11 H 0.000000 12 H 1.769251 0.000000 13 H 2.465081 2.555532 0.000000 14 H 4.160065 4.238647 4.961894 0.000000 15 C 2.826608 4.075080 3.016891 3.809112 0.000000 16 H 3.284689 4.321849 2.609562 4.475472 1.068244 17 C 3.354888 4.445035 3.988866 2.821869 1.346696 18 H 4.243300 5.078362 4.654934 2.472291 2.246280 19 C 2.712885 4.348812 4.400560 4.207510 2.288384 20 H 3.713710 5.404427 5.289385 5.082718 2.959429 21 H 2.285698 3.836809 4.458493 4.299097 3.031816 22 O 3.294789 4.574234 4.722563 3.040086 2.264417 23 O 2.304333 3.957478 3.257986 4.549094 1.405485 16 17 18 19 20 16 H 0.000000 17 C 2.246923 0.000000 18 H 2.900513 1.068587 0.000000 19 C 3.258899 2.286820 3.254451 0.000000 20 H 3.847511 2.953958 3.825838 1.098287 0.000000 21 H 3.949396 3.034741 3.961462 1.096620 1.862716 22 O 3.325812 1.407198 2.068640 1.456199 2.082476 23 O 2.067982 2.261577 3.321373 1.457086 2.081227 21 22 23 21 H 0.000000 22 O 2.082937 0.000000 23 O 2.084559 2.334277 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247235 1.0298459 0.9690010 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.7049174129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000087 0.000009 0.000163 Rot= 1.000000 0.000020 0.000044 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392315968340E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.33D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.63D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.45D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=3.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.89D-07 Max=6.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.28D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=2.27D-08 Max=2.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=3.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001289007 -0.000178995 0.000327647 2 6 0.012196740 -0.002236241 0.007288512 3 6 0.009957088 0.001689178 0.005353703 4 6 0.000750832 0.000386220 -0.000257775 5 1 -0.000111616 0.000057532 -0.000170267 6 1 -0.000133795 -0.000035050 -0.000184985 7 6 0.002777516 -0.000093782 0.001759443 8 1 0.000035260 -0.000018778 -0.000765336 9 1 -0.000598861 0.000156479 0.000718757 10 6 0.002182962 -0.000002191 0.000804240 11 1 0.000030985 -0.000178052 -0.000738429 12 1 -0.000577748 0.000129407 0.000489292 13 1 0.001505003 0.000233380 0.000877786 14 1 0.001711202 -0.000305346 0.001037761 15 6 -0.009761910 -0.000438171 -0.007406920 16 1 -0.000593494 -0.000006787 -0.000386115 17 6 -0.010498754 -0.000206053 -0.008259399 18 1 -0.000469414 -0.000021283 -0.000279215 19 6 -0.002160113 0.000308956 0.000687068 20 1 -0.000224230 0.000082916 0.000181766 21 1 -0.000051801 -0.000040593 0.000041655 22 8 -0.004122810 0.000459101 -0.001431899 23 8 -0.003132049 0.000258153 0.000312711 ------------------------------------------------------------------- Cartesian Forces: Max 0.012196740 RMS 0.003253742 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 = 0.000000065 at pt 70 Maximum DWI gradient std dev = 0.002566088 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 3.10461 # 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 1.995126 -0.862648 -0.604379 2 6 0 1.223607 -1.406945 0.354629 3 6 0 1.418551 1.394960 0.104311 4 6 0 2.099623 0.587496 -0.728861 5 1 0 2.478363 -1.462591 -1.370637 6 1 0 2.664943 0.972243 -1.573723 7 6 0 0.713154 -0.622192 1.527523 8 1 0 -0.322849 -0.936177 1.769913 9 1 0 1.328028 -0.924286 2.404565 10 6 0 0.783878 0.911221 1.374723 11 1 0 -0.228640 1.355168 1.477130 12 1 0 1.378160 1.328478 2.217123 13 1 0 1.343769 2.468220 -0.064084 14 1 0 0.990265 -2.470561 0.378923 15 6 0 -0.769624 0.567170 -1.183166 16 1 0 -0.250821 1.267259 -1.801026 17 6 0 -0.821778 -0.771396 -1.049299 18 1 0 -0.389858 -1.618210 -1.536995 19 6 0 -2.370687 0.106960 0.385802 20 1 0 -3.416255 0.104458 0.049455 21 1 0 -2.210816 0.217866 1.464973 22 8 0 -1.744235 -1.133362 -0.050092 23 8 0 -1.672654 1.185895 -0.301131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345808 0.000000 3 C 2.435462 2.819811 0.000000 4 C 1.459223 2.432930 1.345375 0.000000 5 H 1.086554 2.134022 3.385893 2.181324 0.000000 6 H 2.180621 3.384749 2.132600 1.086927 2.450402 7 C 2.499256 1.500693 2.567493 2.911513 3.495935 8 H 3.318987 2.148529 3.352745 3.799186 4.241102 9 H 3.082623 2.108579 3.267762 3.563594 3.983114 10 C 2.920716 2.570574 1.500253 2.502208 4.005404 11 H 3.767828 3.316368 2.144634 3.297958 4.835019 12 H 3.625266 3.312901 2.114243 3.122240 4.676808 13 H 3.436694 3.899572 1.088961 2.133159 4.294841 14 H 2.135887 1.089182 3.898858 3.436506 2.508266 15 C 3.165947 3.199205 2.670382 2.905062 3.834644 16 H 3.318546 3.737934 2.536418 2.671367 3.884039 17 C 2.853284 2.560964 3.323099 3.237877 3.387025 18 H 2.669981 2.495224 3.878585 3.422825 2.877253 19 C 4.580494 3.900235 4.012046 4.632177 5.390905 20 H 5.535869 4.889354 5.004373 5.591422 6.262493 21 H 4.810373 3.958300 4.050834 4.850713 5.731756 22 O 3.789900 3.007778 4.052094 4.265831 4.436503 23 O 4.212019 3.942229 3.124683 3.843320 5.038776 6 7 8 9 10 6 H 0.000000 7 C 3.996177 0.000000 8 H 4.873281 1.109342 0.000000 9 H 4.605534 1.112894 1.768706 0.000000 10 C 3.497923 1.542630 2.189497 2.173882 0.000000 11 H 4.222223 2.190769 2.311895 2.911917 1.110301 12 H 4.019108 2.173222 2.867419 2.261105 1.112165 13 H 2.502490 3.532922 4.210828 4.195661 2.192689 14 H 4.297705 2.193750 2.452235 2.570657 3.531383 15 C 3.480355 3.310747 3.343701 4.415473 3.012397 16 H 2.939452 3.946962 4.196656 4.998263 3.358980 17 C 3.933512 3.003047 2.867759 4.071145 3.359348 18 H 4.005447 3.405871 3.377173 4.355291 4.031598 19 C 5.472296 3.368274 2.682823 4.338130 3.402365 20 H 6.353639 4.445753 3.689452 5.395654 4.477535 21 H 5.794462 3.042895 2.233657 3.835461 3.075237 22 O 5.118190 2.964612 2.317679 3.938001 3.549897 23 O 4.525471 3.507882 3.257973 4.558262 2.986383 11 12 13 14 15 11 H 0.000000 12 H 1.769211 0.000000 13 H 2.467123 2.550313 0.000000 14 H 4.162691 4.238177 4.971195 0.000000 15 C 2.826797 4.093230 3.054957 3.842544 0.000000 16 H 3.279410 4.336225 2.646127 4.501530 1.068191 17 C 3.355136 4.463038 4.019372 2.865393 1.346254 18 H 4.236971 5.089427 4.676948 2.510375 2.246176 19 C 2.708762 4.347379 4.424379 4.235524 2.288418 20 H 3.709908 5.402168 5.315833 5.114361 2.956029 21 H 2.285307 3.831441 4.476291 4.319035 3.035077 22 O 3.289714 4.577146 4.744191 3.074027 2.263963 23 O 2.296965 3.958460 3.286237 4.574198 1.405798 16 17 18 19 20 16 H 0.000000 17 C 2.246597 0.000000 18 H 2.900858 1.068409 0.000000 19 C 3.259194 2.286951 3.255310 0.000000 20 H 3.846604 2.950541 3.826682 1.098338 0.000000 21 H 3.950894 3.038031 3.962181 1.096572 1.862696 22 O 3.325513 1.407253 2.068887 1.456312 2.082729 23 O 2.068312 2.261578 3.322038 1.457130 2.081480 21 22 23 21 H 0.000000 22 O 2.083012 0.000000 23 O 2.084664 2.333902 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8184214 1.0229369 0.9638818 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.2251460031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000107 0.000006 0.000163 Rot= 1.000000 0.000020 0.000040 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412966820462E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.61D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.33D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.51D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.40D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=3.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.62D-07 Max=6.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.23D-07 Max=1.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=3.58D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001263404 -0.000119412 0.000308918 2 6 0.010992378 -0.001745680 0.006498919 3 6 0.009087874 0.001317954 0.004886272 4 6 0.000748764 0.000299277 -0.000256395 5 1 -0.000071302 0.000040920 -0.000126191 6 1 -0.000106060 -0.000025400 -0.000156598 7 6 0.002734247 -0.000075223 0.001696074 8 1 0.000069039 -0.000018986 -0.000680750 9 1 -0.000520557 0.000130496 0.000629692 10 6 0.002188178 -0.000014083 0.000858383 11 1 0.000057375 -0.000168299 -0.000669205 12 1 -0.000516595 0.000122920 0.000436774 13 1 0.001399057 0.000182150 0.000817132 14 1 0.001601999 -0.000245132 0.000962848 15 6 -0.008895798 -0.000352832 -0.006597846 16 1 -0.000596038 -0.000010731 -0.000397937 17 6 -0.009352556 -0.000188077 -0.007148773 18 1 -0.000482263 -0.000016364 -0.000298641 19 6 -0.002059808 0.000275944 0.000599116 20 1 -0.000219010 0.000079826 0.000188637 21 1 -0.000029225 -0.000037703 0.000031664 22 8 -0.004156457 0.000398751 -0.001603001 23 8 -0.003136646 0.000169683 0.000020908 ------------------------------------------------------------------- Cartesian Forces: Max 0.010992378 RMS 0.002943627 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 = 0.000000135 at pt 69 Maximum DWI gradient std dev = 0.002806491 at pt 36 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 3.36340 # 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 1.997140 -0.862779 -0.603944 2 6 0 1.240080 -1.409369 0.364341 3 6 0 1.432251 1.396776 0.111689 4 6 0 2.100828 0.587894 -0.729279 5 1 0 2.477391 -1.461998 -1.372786 6 1 0 2.663207 0.971853 -1.576532 7 6 0 0.717439 -0.622253 1.530095 8 1 0 -0.322057 -0.936698 1.758084 9 1 0 1.319502 -0.922255 2.416381 10 6 0 0.787337 0.911152 1.376078 11 1 0 -0.227982 1.352344 1.465294 12 1 0 1.369442 1.330955 2.225436 13 1 0 1.368945 2.471925 -0.049451 14 1 0 1.019022 -2.475390 0.396248 15 6 0 -0.783008 0.566626 -1.192997 16 1 0 -0.261829 1.267043 -1.808413 17 6 0 -0.835717 -0.771636 -1.059819 18 1 0 -0.398755 -1.618532 -1.542565 19 6 0 -2.373865 0.107372 0.386687 20 1 0 -3.420351 0.105932 0.053051 21 1 0 -2.211156 0.217191 1.465506 22 8 0 -1.749177 -1.132937 -0.052065 23 8 0 -1.676391 1.186070 -0.301257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345168 0.000000 3 C 2.436559 2.824042 0.000000 4 C 1.459765 2.434328 1.344810 0.000000 5 H 1.086657 2.133382 3.386528 2.181275 0.000000 6 H 2.180699 3.385632 2.132113 1.086983 2.449423 7 C 2.499922 1.500563 2.568913 2.912559 3.497045 8 H 3.311090 2.146208 3.351614 3.792325 4.232635 9 H 3.095980 2.110559 3.271425 3.575780 3.998727 10 C 2.920778 2.571655 1.500142 2.502456 4.005544 11 H 3.760277 3.315775 2.142567 3.289969 4.826413 12 H 3.634813 3.315085 2.115705 3.133275 4.687787 13 H 3.438363 3.905416 1.088999 2.132462 4.296001 14 H 2.134857 1.089167 3.904536 3.438143 2.506649 15 C 3.181101 3.228427 2.701615 2.920958 3.844196 16 H 3.330139 3.760288 2.563889 2.684757 3.891113 17 C 2.870750 2.596896 3.349346 3.252826 3.398710 18 H 2.681881 2.523057 3.896308 3.431861 2.885402 19 C 4.585655 3.919388 4.027990 4.636719 5.393826 20 H 5.542496 4.910464 5.021699 5.597120 6.266960 21 H 4.812350 3.971057 4.061853 4.852599 5.732195 22 O 3.796373 3.030753 4.067892 4.271114 4.440322 23 O 4.217136 3.960445 3.143020 3.848169 5.041265 6 7 8 9 10 6 H 0.000000 7 C 3.997290 0.000000 8 H 4.865597 1.109687 0.000000 9 H 4.619150 1.112647 1.768694 0.000000 10 C 3.498640 1.542705 2.188889 2.174123 0.000000 11 H 4.213841 2.190218 2.309608 2.910855 1.110623 12 H 4.032090 2.173391 2.867374 2.261837 1.111976 13 H 2.501462 3.534596 4.212527 4.195620 2.192354 14 H 4.298686 2.193326 2.453704 2.565824 3.533046 15 C 3.491089 3.328665 3.343852 4.434515 3.030649 16 H 2.949024 3.959046 4.192851 5.014231 3.371705 17 C 3.943249 3.023618 2.869089 4.092875 3.376341 18 H 4.010843 3.417558 3.371211 4.371552 4.040371 19 C 5.474820 3.375781 2.679689 4.338289 3.408542 20 H 6.357283 4.453450 3.686956 5.395248 4.483684 21 H 5.795078 3.047213 2.232881 3.829888 3.079048 22 O 5.120867 2.974596 2.313401 3.943907 3.556936 23 O 4.528171 3.514869 3.252884 4.561355 2.993157 11 12 13 14 15 11 H 0.000000 12 H 1.769192 0.000000 13 H 2.469431 2.544981 0.000000 14 H 4.165265 4.237568 4.979661 0.000000 15 C 2.826998 4.111317 3.093342 3.876452 0.000000 16 H 3.274993 4.351674 2.684234 4.528456 1.068151 17 C 3.355120 4.480683 4.049946 2.909118 1.345905 18 H 4.231133 5.101356 4.699574 2.550156 2.246055 19 C 2.705210 4.346321 4.448590 4.264087 2.288481 20 H 3.706641 5.400191 5.342825 5.146751 2.953042 21 H 2.285071 3.826048 4.494001 4.339050 3.037985 22 O 3.285275 4.580782 4.766311 3.109034 2.263564 23 O 2.290466 3.960085 3.315253 4.599789 1.406075 16 17 18 19 20 16 H 0.000000 17 C 2.246319 0.000000 18 H 2.901028 1.068275 0.000000 19 C 3.259447 2.287124 3.256043 0.000000 20 H 3.845710 2.947701 3.827507 1.098384 0.000000 21 H 3.952292 3.040869 3.962723 1.096534 1.862676 22 O 3.325186 1.407308 2.069065 1.456402 2.082948 23 O 2.068590 2.261584 3.322498 1.457163 2.081737 21 22 23 21 H 0.000000 22 O 2.083097 0.000000 23 O 2.084742 2.333493 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8123969 1.0158724 0.9586434 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.7410363333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000129 0.000003 0.000165 Rot= 1.000000 0.000020 0.000035 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.431659997699E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.33D-04 Max=6.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.36D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=3.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.42D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.21D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=2.06D-08 Max=1.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001242211 -0.000080985 0.000304053 2 6 0.009879559 -0.001342124 0.005771630 3 6 0.008257711 0.001009251 0.004433184 4 6 0.000750855 0.000233310 -0.000231362 5 1 -0.000040131 0.000028428 -0.000092255 6 1 -0.000084713 -0.000018138 -0.000133028 7 6 0.002677640 -0.000059785 0.001616471 8 1 0.000097956 -0.000019180 -0.000597642 9 1 -0.000442902 0.000109259 0.000546917 10 6 0.002178720 -0.000020204 0.000889365 11 1 0.000081317 -0.000156280 -0.000598012 12 1 -0.000452753 0.000113259 0.000385829 13 1 0.001284058 0.000136052 0.000750210 14 1 0.001477961 -0.000188690 0.000879973 15 6 -0.008057083 -0.000282013 -0.005829704 16 1 -0.000582797 -0.000012355 -0.000393398 17 6 -0.008313062 -0.000163093 -0.006160248 18 1 -0.000477422 -0.000012682 -0.000300910 19 6 -0.001956336 0.000246944 0.000516784 20 1 -0.000212506 0.000076072 0.000193813 21 1 -0.000008322 -0.000034790 0.000022062 22 8 -0.004157006 0.000330898 -0.001729361 23 8 -0.003142954 0.000106847 -0.000244370 ------------------------------------------------------------------- Cartesian Forces: Max 0.009879559 RMS 0.002658216 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 = 0.000000176 at pt 68 Maximum DWI gradient std dev = 0.003079993 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 3.62219 # 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 1.999345 -0.862864 -0.603466 2 6 0 1.256463 -1.411414 0.373888 3 6 0 1.446013 1.398300 0.119091 4 6 0 2.102177 0.588226 -0.729687 5 1 0 2.476878 -1.461556 -1.374533 6 1 0 2.661681 0.971550 -1.579188 7 6 0 0.722083 -0.622298 1.532801 8 1 0 -0.320611 -0.937274 1.746652 9 1 0 1.311605 -0.920391 2.427805 10 6 0 0.791146 0.911068 1.377619 11 1 0 -0.226797 1.349481 1.453650 12 1 0 1.361111 1.333479 2.233625 13 1 0 1.394409 2.475194 -0.034665 14 1 0 1.048213 -2.479744 0.413699 15 6 0 -0.796404 0.566146 -1.202593 16 1 0 -0.273636 1.266770 -1.816369 17 6 0 -0.849436 -0.771867 -1.069853 18 1 0 -0.408408 -1.618778 -1.548644 19 6 0 -2.377205 0.107782 0.387530 20 1 0 -3.424758 0.107483 0.057122 21 1 0 -2.211119 0.216507 1.465916 22 8 0 -1.754633 -1.132556 -0.054392 23 8 0 -1.680540 1.186195 -0.301725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344620 0.000000 3 C 2.437443 2.827605 0.000000 4 C 1.460195 2.435503 1.344319 0.000000 5 H 1.086745 2.132816 3.387089 2.181246 0.000000 6 H 2.180778 3.386394 2.131693 1.087030 2.448681 7 C 2.500581 1.500449 2.570111 2.913568 3.498035 8 H 3.303148 2.143934 3.350347 3.785407 4.224052 9 H 3.108842 2.112515 3.274837 3.587573 4.013539 10 C 2.920834 2.572531 1.500046 2.502751 4.005668 11 H 3.752586 3.314889 2.140496 3.281857 4.817718 12 H 3.644221 3.317230 2.117230 3.144169 4.698507 13 H 3.439783 3.910456 1.089038 2.131816 4.297091 14 H 2.133911 1.089165 3.909510 3.439565 2.505107 15 C 3.196441 3.257345 2.732721 2.936988 3.854285 16 H 3.342591 3.783002 2.592392 2.699220 3.899271 17 C 2.888139 2.632150 3.375248 3.267657 3.410698 18 H 2.694817 2.551651 3.914457 3.441597 2.894807 19 C 4.591123 3.938488 4.044069 4.641537 5.397204 20 H 5.549671 4.931655 5.039292 5.603320 6.272227 21 H 4.814082 3.983312 4.072492 4.854211 5.732483 22 O 3.803494 3.054159 4.084050 4.276927 4.444852 23 O 4.222705 3.978695 3.161868 3.853526 5.044366 6 7 8 9 10 6 H 0.000000 7 C 3.998358 0.000000 8 H 4.857868 1.110024 0.000000 9 H 4.632292 1.112397 1.768723 0.000000 10 C 3.499323 1.542744 2.188276 2.174398 0.000000 11 H 4.205264 2.189647 2.307358 2.909980 1.110944 12 H 4.044752 2.173609 2.867342 2.262761 1.111772 13 H 2.500495 3.536018 4.214180 4.195308 2.192022 14 H 4.299570 2.192910 2.455536 2.560777 3.534519 15 C 3.502075 3.346727 3.344353 4.453457 3.049062 16 H 2.959645 3.972024 4.189885 5.030872 3.385534 17 C 3.953083 3.043986 2.870491 4.114093 3.393213 18 H 4.016985 3.430202 3.366175 4.388431 4.049945 19 C 5.477632 3.383822 2.677487 4.339030 3.415259 20 H 6.361514 4.461670 3.685344 5.395350 4.490357 21 H 5.795423 3.051514 2.232497 3.824572 3.082824 22 O 5.124070 2.985577 2.310480 3.950713 3.564834 23 O 4.531321 3.522603 3.248750 4.565191 3.000854 11 12 13 14 15 11 H 0.000000 12 H 1.769200 0.000000 13 H 2.471966 2.539637 0.000000 14 H 4.167747 4.236827 4.987212 0.000000 15 C 2.827311 4.129317 3.131802 3.910557 0.000000 16 H 3.271399 4.367985 2.723441 4.555969 1.068121 17 C 3.354976 4.497995 4.080424 2.952768 1.345627 18 H 4.225791 5.113959 4.722593 2.591099 2.245926 19 C 2.702348 4.345734 4.473026 4.292956 2.288563 20 H 3.704025 5.398590 5.370182 5.179611 2.950508 21 H 2.285019 3.820710 4.511456 4.358919 3.040494 22 O 3.281612 4.585216 4.788811 3.144833 2.263218 23 O 2.285032 3.962490 3.344869 4.625692 1.406314 16 17 18 19 20 16 H 0.000000 17 C 2.246080 0.000000 18 H 2.901073 1.068178 0.000000 19 C 3.259666 2.287319 3.256676 0.000000 20 H 3.844930 2.945440 3.828425 1.098424 0.000000 21 H 3.953516 3.043220 3.963030 1.096505 1.862662 22 O 3.324858 1.407352 2.069185 1.456478 2.083134 23 O 2.068820 2.261584 3.322800 1.457185 2.081991 21 22 23 21 H 0.000000 22 O 2.083191 0.000000 23 O 2.084794 2.333081 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8066543 1.0086529 0.9532712 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.2524315740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000153 0.000001 0.000167 Rot= 1.000000 0.000020 0.000029 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.448524686884E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.33D-04 Max=6.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.38D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.22D-07 Max=6.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.18D-07 Max=1.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=2.01D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.06D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001226079 -0.000057135 0.000310547 2 6 0.008852821 -0.001016437 0.005103409 3 6 0.007468463 0.000758083 0.003995867 4 6 0.000758921 0.000183024 -0.000187044 5 1 -0.000016071 0.000019359 -0.000066176 6 1 -0.000067501 -0.000012813 -0.000112719 7 6 0.002612380 -0.000047803 0.001527072 8 1 0.000121705 -0.000018932 -0.000518193 9 1 -0.000368336 0.000091713 0.000471622 10 6 0.002158116 -0.000021950 0.000901034 11 1 0.000102046 -0.000143178 -0.000527053 12 1 -0.000388448 0.000101947 0.000337608 13 1 0.001164988 0.000096147 0.000679811 14 1 0.001346105 -0.000138349 0.000793333 15 6 -0.007256325 -0.000223380 -0.005111037 16 1 -0.000557993 -0.000012536 -0.000376958 17 6 -0.007375407 -0.000136565 -0.005289464 18 1 -0.000460644 -0.000009769 -0.000291814 19 6 -0.001852854 0.000221109 0.000441586 20 1 -0.000204923 0.000071798 0.000197203 21 1 0.000010181 -0.000031897 0.000013012 22 8 -0.004125864 0.000262755 -0.001813143 23 8 -0.003147439 0.000064807 -0.000478503 ------------------------------------------------------------------- Cartesian Forces: Max 0.008852821 RMS 0.002396998 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= -0.0000023349 Current lowest Hessian eigenvalue = 0.0000030448 Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 68 Maximum DWI gradient std dev = 0.003363539 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 3.88098 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.001772 -0.862916 -0.602919 2 6 0 1.272753 -1.413118 0.383260 3 6 0 1.459812 1.399559 0.126489 4 6 0 2.103702 0.588502 -0.730043 5 1 0 2.476795 -1.461234 -1.375931 6 1 0 2.660354 0.971316 -1.581694 7 6 0 0.727115 -0.622328 1.535634 8 1 0 -0.318479 -0.937894 1.735708 9 1 0 1.304459 -0.918672 2.438811 10 6 0 0.795333 0.910973 1.379339 11 1 0 -0.225039 1.346605 1.442319 12 1 0 1.353309 1.336011 2.241645 13 1 0 1.419958 2.478018 -0.019869 14 1 0 1.077577 -2.483589 0.431101 15 6 0 -0.809782 0.565724 -1.211914 16 1 0 -0.286093 1.266466 -1.824730 17 6 0 -0.862956 -0.772083 -1.079419 18 1 0 -0.418674 -1.618961 -1.555094 19 6 0 -2.380719 0.108189 0.388328 20 1 0 -3.429491 0.109104 0.061701 21 1 0 -2.210679 0.215815 1.466190 22 8 0 -1.760631 -1.132228 -0.057072 23 8 0 -1.685154 1.186283 -0.302564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344150 0.000000 3 C 2.438145 2.830561 0.000000 4 C 1.460536 2.436474 1.343895 0.000000 5 H 1.086820 2.132319 3.387574 2.181236 0.000000 6 H 2.180857 3.387035 2.131333 1.087068 2.448128 7 C 2.501208 1.500345 2.571102 2.914515 3.498907 8 H 3.295203 2.141722 3.348969 3.778462 4.215416 9 H 3.121133 2.114420 3.277981 3.598889 4.027530 10 C 2.920878 2.573228 1.499961 2.503060 4.005770 11 H 3.744819 3.313768 2.138442 3.273669 4.808991 12 H 3.653400 3.319307 2.118789 3.154804 4.708892 13 H 3.440973 3.914731 1.089074 2.131225 4.298083 14 H 2.133053 1.089170 3.913788 3.440775 2.503674 15 C 3.211966 3.285931 2.763632 2.953153 3.864847 16 H 3.355804 3.805967 2.621670 2.714608 3.908365 17 C 2.905507 2.666760 3.400808 3.282426 3.422979 18 H 2.708653 2.580796 3.932925 3.451954 2.905291 19 C 4.596939 3.957557 4.060281 4.646664 5.401031 20 H 5.557442 4.952944 5.057150 5.610072 6.278293 21 H 4.815560 3.995054 4.082714 4.855535 5.732587 22 O 3.811319 3.078020 4.100597 4.283325 4.450102 23 O 4.228813 3.997055 3.181256 3.859470 5.048097 6 7 8 9 10 6 H 0.000000 7 C 3.999356 0.000000 8 H 4.850122 1.110350 0.000000 9 H 4.644886 1.112148 1.768799 0.000000 10 C 3.499952 1.542756 2.187667 2.174693 0.000000 11 H 4.196545 2.189064 2.305156 2.909268 1.111261 12 H 4.057005 2.173860 2.867315 2.263815 1.111560 13 H 2.499606 3.537197 4.215764 4.194752 2.191704 14 H 4.300337 2.192512 2.457670 2.555648 3.535798 15 C 3.513273 3.364898 3.345253 4.472274 3.067602 16 H 2.971150 3.985747 4.187716 5.048015 3.400282 17 C 3.963008 3.064189 2.872088 4.134866 3.409999 18 H 4.023761 3.443647 3.362033 4.405776 4.060207 19 C 5.480729 3.392432 2.676296 4.340445 3.422554 20 H 6.366347 4.470441 3.684685 5.396041 4.497589 21 H 5.795459 3.055804 2.232511 3.819587 3.086567 22 O 5.127813 2.997597 2.309031 3.958511 3.573639 23 O 4.534956 3.531159 3.245687 4.569875 3.009553 11 12 13 14 15 11 H 0.000000 12 H 1.769242 0.000000 13 H 2.474692 2.534377 0.000000 14 H 4.170103 4.235970 4.993810 0.000000 15 C 2.827835 4.147213 3.170107 3.944608 0.000000 16 H 3.268601 4.384961 2.763330 4.583807 1.068098 17 C 3.354838 4.515015 4.110657 2.996097 1.345403 18 H 4.220967 5.127086 4.745811 2.632740 2.245793 19 C 2.700283 4.345722 4.497539 4.321916 2.288658 20 H 3.702165 5.397466 5.397736 5.212694 2.948469 21 H 2.285175 3.815518 4.528516 4.378449 3.042563 22 O 3.278845 4.590526 4.811590 3.181182 2.262921 23 O 2.280845 3.965813 3.374939 4.651765 1.406516 16 17 18 19 20 16 H 0.000000 17 C 2.245872 0.000000 18 H 2.901029 1.068109 0.000000 19 C 3.259860 2.287524 3.257232 0.000000 20 H 3.844354 2.943764 3.829524 1.098457 0.000000 21 H 3.954497 3.045066 3.963059 1.096487 1.862654 22 O 3.324546 1.407379 2.069257 1.456545 2.083292 23 O 2.069007 2.261573 3.322981 1.457199 2.082238 21 22 23 21 H 0.000000 22 O 2.083288 0.000000 23 O 2.084820 2.332693 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8011954 1.0012781 0.9477499 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.7589564496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000178 0.000000 0.000171 Rot= 1.000000 0.000020 0.000022 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.463694123725E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.70D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.33D-04 Max=6.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.49D-06 Max=3.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.03D-07 Max=6.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001214831 -0.000042918 0.000325524 2 6 0.007906155 -0.000758301 0.004490741 3 6 0.006721340 0.000557974 0.003575788 4 6 0.000774121 0.000144557 -0.000128662 5 1 0.000002746 0.000012992 -0.000045970 6 1 -0.000052568 -0.000009013 -0.000094543 7 6 0.002540311 -0.000039099 0.001432306 8 1 0.000140283 -0.000018068 -0.000443685 9 1 -0.000298423 0.000076966 0.000404186 10 6 0.002127894 -0.000020913 0.000896710 11 1 0.000119071 -0.000129813 -0.000457983 12 1 -0.000325440 0.000090083 0.000292833 13 1 0.001045612 0.000062882 0.000608242 14 1 0.001211857 -0.000095376 0.000706217 15 6 -0.006501302 -0.000175089 -0.004447738 16 1 -0.000524986 -0.000011855 -0.000352205 17 6 -0.006533225 -0.000111366 -0.004528171 18 1 -0.000436256 -0.000007415 -0.000275554 19 6 -0.001751576 0.000197676 0.000374153 20 1 -0.000196400 0.000067114 0.000198695 21 1 0.000025774 -0.000029074 0.000004600 22 8 -0.004064261 0.000199494 -0.001857440 23 8 -0.003145559 0.000038562 -0.000678044 ------------------------------------------------------------------- Cartesian Forces: Max 0.007906155 RMS 0.002158893 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 = 0.000000203 at pt 68 Maximum DWI gradient std dev = 0.003637442 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 4.13977 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004461 -0.862947 -0.602274 2 6 0 1.288935 -1.414518 0.392437 3 6 0 1.473616 1.400580 0.133848 4 6 0 2.105446 0.588731 -0.730307 5 1 0 2.477132 -1.461006 -1.377016 6 1 0 2.659247 0.971136 -1.584037 7 6 0 0.732561 -0.622349 1.538588 8 1 0 -0.315638 -0.938546 1.725335 9 1 0 1.298173 -0.917085 2.449382 10 6 0 0.799926 0.910873 1.381235 11 1 0 -0.222669 1.343733 1.431421 12 1 0 1.346180 1.338517 2.249458 13 1 0 1.445393 2.480403 -0.005207 14 1 0 1.106869 -2.486919 0.448292 15 6 0 -0.823112 0.565355 -1.220927 16 1 0 -0.299054 1.266148 -1.833341 17 6 0 -0.876298 -0.772279 -1.088539 18 1 0 -0.429441 -1.619093 -1.561803 19 6 0 -2.384420 0.108595 0.389079 20 1 0 -3.434563 0.110787 0.066811 21 1 0 -2.209824 0.215118 1.466314 22 8 0 -1.767190 -1.131958 -0.060104 23 8 0 -1.690284 1.186348 -0.303796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343747 0.000000 3 C 2.438694 2.832975 0.000000 4 C 1.460808 2.437262 1.343530 0.000000 5 H 1.086884 2.131885 3.387983 2.181239 0.000000 6 H 2.180932 3.387558 2.131026 1.087099 2.447721 7 C 2.501781 1.500248 2.571906 2.915375 3.499660 8 H 3.287300 2.139585 3.347502 3.771525 4.206793 9 H 3.132791 2.116258 3.280860 3.609652 4.040682 10 C 2.920899 2.573770 1.499882 2.503351 4.005843 11 H 3.737039 3.312459 2.136425 3.265458 4.800292 12 H 3.662261 3.321295 2.120353 3.165069 4.718865 13 H 3.441953 3.918292 1.089106 2.130696 4.298959 14 H 2.132286 1.089179 3.917400 3.441783 2.502372 15 C 3.227684 3.314149 2.794275 2.969462 3.875837 16 H 3.369682 3.829069 2.651465 2.730788 3.918266 17 C 2.922918 2.700740 3.426025 3.297192 3.435558 18 H 2.723294 2.610311 3.951618 3.462878 2.916728 19 C 4.603145 3.976609 4.076617 4.652145 5.405314 20 H 5.565862 4.974337 5.075262 5.617431 6.285166 21 H 4.816791 4.006275 4.092495 4.856571 5.732493 22 O 3.819904 3.102344 4.117547 4.290368 4.456097 23 O 4.235545 4.015594 3.201202 3.866087 5.052489 6 7 8 9 10 6 H 0.000000 7 C 4.000263 0.000000 8 H 4.842393 1.110664 0.000000 9 H 4.656863 1.111905 1.768923 0.000000 10 C 3.500507 1.542747 2.187061 2.174998 0.000000 11 H 4.187751 2.188477 2.303004 2.908695 1.111570 12 H 4.068759 2.174135 2.867291 2.264953 1.111344 13 H 2.498806 3.538150 4.217253 4.193996 2.191410 14 H 4.300975 2.192138 2.460045 2.550556 3.536889 15 C 3.524674 3.383147 3.346597 4.490952 3.086241 16 H 2.983409 4.000070 4.186303 5.065507 3.415769 17 C 3.973046 3.084267 2.873999 4.155259 3.426735 18 H 4.031101 3.457770 3.358776 4.423468 4.071062 19 C 5.484135 3.401649 2.676181 4.342621 3.430463 20 H 6.371815 4.479793 3.685037 5.397403 4.505413 21 H 5.795175 3.060099 2.232930 3.815016 3.090292 22 O 5.132127 3.010693 2.309158 3.967385 3.583393 23 O 4.539136 3.540613 3.243794 4.575510 3.019332 11 12 13 14 15 11 H 0.000000 12 H 1.769323 0.000000 13 H 2.477570 2.529281 0.000000 14 H 4.172302 4.235023 4.999455 0.000000 15 C 2.828666 4.164994 3.208036 3.978379 0.000000 16 H 3.266577 4.402418 2.803495 4.611722 1.068081 17 C 3.354837 4.531787 4.140507 3.038880 1.345222 18 H 4.216691 5.140622 4.769053 2.674669 2.245660 19 C 2.699112 4.346388 4.521991 4.350781 2.288762 20 H 3.701159 5.396923 5.425333 5.245781 2.946961 21 H 2.285557 3.810578 4.545053 4.397479 3.044159 22 O 3.277078 4.596782 4.834549 3.217857 2.262668 23 O 2.278078 3.970186 3.405321 4.677883 1.406681 16 17 18 19 20 16 H 0.000000 17 C 2.245691 0.000000 18 H 2.900922 1.068061 0.000000 19 C 3.260035 2.287733 3.257728 0.000000 20 H 3.844067 2.942679 3.830879 1.098482 0.000000 21 H 3.955178 3.046394 3.962776 1.096479 1.862655 22 O 3.324260 1.407386 2.069293 1.456609 2.083424 23 O 2.069154 2.261552 3.323072 1.457206 2.082472 21 22 23 21 H 0.000000 22 O 2.083385 0.000000 23 O 2.084826 2.332347 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7960216 0.9937473 0.9420648 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.2601299540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000204 0.000000 0.000175 Rot= 1.000000 0.000019 0.000014 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.477301792344E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.32D-04 Max=6.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.41D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.85D-07 Max=5.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.13D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001207986 -0.000034715 0.000345944 2 6 0.007034061 -0.000557262 0.003930355 3 6 0.006017332 0.000401808 0.003174702 4 6 0.000796883 0.000114956 -0.000061727 5 1 0.000017829 0.000008663 -0.000030075 6 1 -0.000038598 -0.000006380 -0.000077811 7 6 0.002461467 -0.000033247 0.001335114 8 1 0.000153842 -0.000016637 -0.000374757 9 1 -0.000234129 0.000064390 0.000344447 10 6 0.002088103 -0.000018502 0.000879121 11 1 0.000132137 -0.000116680 -0.000392035 12 1 -0.000265130 0.000078379 0.000251925 13 1 0.000928730 0.000036235 0.000537372 14 1 0.001079262 -0.000060216 0.000621093 15 6 -0.005797408 -0.000135483 -0.003843201 16 1 -0.000486514 -0.000010684 -0.000322063 17 6 -0.005779368 -0.000088754 -0.003866286 18 1 -0.000407392 -0.000005513 -0.000255046 19 6 -0.001653929 0.000176115 0.000314385 20 1 -0.000187039 0.000062117 0.000198156 21 1 0.000038131 -0.000026373 -0.000003145 22 8 -0.003973735 0.000144259 -0.001865767 23 8 -0.003132520 0.000023523 -0.000840701 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034061 RMS 0.001942508 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 = 0.000000200 at pt 68 Maximum DWI gradient std dev = 0.003883739 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 4.39856 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007454 -0.862965 -0.601504 2 6 0 1.304986 -1.415653 0.401396 3 6 0 1.487383 1.401391 0.141127 4 6 0 2.107460 0.588918 -0.730437 5 1 0 2.477901 -1.460847 -1.377808 6 1 0 2.658411 0.970998 -1.586187 7 6 0 0.738447 -0.622365 1.541658 8 1 0 -0.312070 -0.939213 1.715621 9 1 0 1.292855 -0.915621 2.459503 10 6 0 0.804950 0.910769 1.383300 11 1 0 -0.219662 1.340880 1.421074 12 1 0 1.339864 1.340968 2.257027 13 1 0 1.470518 2.482369 0.009175 14 1 0 1.135858 -2.489742 0.465117 15 6 0 -0.836367 0.565038 -1.229603 16 1 0 -0.312380 1.265832 -1.842055 17 6 0 -0.889481 -0.772454 -1.097232 18 1 0 -0.440614 -1.619181 -1.568678 19 6 0 -2.388322 0.108998 0.389782 20 1 0 -3.439987 0.112521 0.072466 21 1 0 -2.208556 0.214420 1.466278 22 8 0 -1.774328 -1.131749 -0.063480 23 8 0 -1.695978 1.186398 -0.305436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343403 0.000000 3 C 2.439115 2.834916 0.000000 4 C 1.461023 2.437892 1.343216 0.000000 5 H 1.086937 2.131510 3.388318 2.181251 0.000000 6 H 2.181001 3.387971 2.130764 1.087125 2.447423 7 C 2.502281 1.500157 2.572544 2.916131 3.500290 8 H 3.279493 2.137535 3.345967 3.764640 4.198255 9 H 3.143753 2.118014 3.283482 3.619798 4.052969 10 C 2.920889 2.574183 1.499807 2.503598 4.005877 11 H 3.729316 3.311008 2.134463 3.257290 4.791686 12 H 3.670720 3.323183 2.121897 3.174858 4.728352 13 H 3.442744 3.921201 1.089132 2.130230 4.299709 14 H 2.131611 1.089189 3.920390 3.442602 2.501215 15 C 3.243611 3.341958 2.824571 2.985942 3.887228 16 H 3.384135 3.852182 2.681517 2.747641 3.928864 17 C 2.940437 2.734095 3.450886 3.312027 3.448458 18 H 2.738672 2.640025 3.970449 3.474339 2.929032 19 C 4.609795 3.995651 4.093068 4.658033 5.410075 20 H 5.574981 4.995826 5.093611 5.625457 6.292867 21 H 4.817802 4.016976 4.101816 4.857344 5.732209 22 O 3.829307 3.127122 4.134903 4.298117 4.462871 23 O 4.242989 4.034362 3.221712 3.873467 5.057584 6 7 8 9 10 6 H 0.000000 7 C 4.001060 0.000000 8 H 4.834729 1.110965 0.000000 9 H 4.668156 1.111667 1.769096 0.000000 10 C 3.500971 1.542725 2.186460 2.175307 0.000000 11 H 4.178963 2.187886 2.300896 2.908236 1.111869 12 H 4.079918 2.174426 2.867268 2.266141 1.111126 13 H 2.498102 3.538899 4.218625 4.193090 2.191147 14 H 4.301481 2.191797 2.462600 2.545600 3.537802 15 C 3.536301 3.401449 3.348433 4.509483 3.104950 16 H 2.996330 4.014853 4.185604 5.083199 3.431823 17 C 3.983244 3.104258 2.876344 4.175337 3.443454 18 H 4.038972 3.472466 3.356412 4.441413 4.082432 19 C 5.487897 3.411510 2.677203 4.345647 3.439027 20 H 6.377975 4.489755 3.686457 5.399519 4.513865 21 H 5.794594 3.064428 2.233763 3.810953 3.094027 22 O 5.137058 3.024894 2.310946 3.977407 3.594124 23 O 4.543944 3.551030 3.243162 4.582193 3.030255 11 12 13 14 15 11 H 0.000000 12 H 1.769446 0.000000 13 H 2.480557 2.524421 0.000000 14 H 4.174321 4.234016 5.004176 0.000000 15 C 2.829902 4.182658 3.245373 4.011662 0.000000 16 H 3.265308 4.420183 2.843543 4.639480 1.068069 17 C 3.355100 4.548359 4.169844 3.080911 1.345075 18 H 4.213003 5.154473 4.792156 2.716517 2.245529 19 C 2.698923 4.347841 4.546251 4.379381 2.288875 20 H 3.701095 5.397069 5.452819 5.278665 2.946013 21 H 2.286187 3.806005 4.560956 4.415872 3.045260 22 O 3.276398 4.604049 4.857587 3.254650 2.262454 23 O 2.276886 3.975732 3.435872 4.703941 1.406807 16 17 18 19 20 16 H 0.000000 17 C 2.245532 0.000000 18 H 2.900772 1.068031 0.000000 19 C 3.260199 2.287945 3.258179 0.000000 20 H 3.844144 2.942185 3.832542 1.098499 0.000000 21 H 3.955504 3.047205 3.962154 1.096482 1.862664 22 O 3.324006 1.407370 2.069300 1.456670 2.083532 23 O 2.069264 2.261522 3.323100 1.457210 2.082688 21 22 23 21 H 0.000000 22 O 2.083479 0.000000 23 O 2.084813 2.332057 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7911345 0.9860610 0.9362026 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.7554588875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000232 0.000000 0.000181 Rot= 1.000000 0.000018 0.000006 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.489478710758E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.31D-04 Max=6.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.34D-06 Max=3.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.68D-07 Max=5.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.11D-07 Max=1.00D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.92D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001204902 -0.000029989 0.000368716 2 6 0.006231830 -0.000403400 0.003419393 3 6 0.005357355 0.000282402 0.002794583 4 6 0.000826750 0.000091917 0.000008500 5 1 0.000030344 0.000005807 -0.000017335 6 1 -0.000024780 -0.000004601 -0.000062252 7 6 0.002374971 -0.000029638 0.001237351 8 1 0.000162671 -0.000014806 -0.000311696 9 1 -0.000175986 0.000053564 0.000292014 10 6 0.002037920 -0.000015853 0.000850465 11 1 0.000141162 -0.000104045 -0.000330131 12 1 -0.000208638 0.000067281 0.000215083 13 1 0.000816433 0.000015880 0.000468713 14 1 0.000951252 -0.000032716 0.000539768 15 6 -0.005147861 -0.000103133 -0.003298596 16 1 -0.000444856 -0.000009254 -0.000288918 17 6 -0.005106478 -0.000069111 -0.003292980 18 1 -0.000376239 -0.000003989 -0.000232294 19 6 -0.001560773 0.000156022 0.000261693 20 1 -0.000176926 0.000056911 0.000195461 21 1 0.000047076 -0.000023818 -0.000010217 22 8 -0.003856223 0.000098582 -0.001842007 23 8 -0.003103905 0.000015989 -0.000965316 ------------------------------------------------------------------- Cartesian Forces: Max 0.006231830 RMS 0.001746280 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 = 0.000000191 at pt 68 Maximum DWI gradient std dev = 0.004084091 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 4.65734 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010800 -0.862974 -0.600578 2 6 0 1.320871 -1.416562 0.410105 3 6 0 1.501067 1.402022 0.148277 4 6 0 2.109804 0.589071 -0.730393 5 1 0 2.479133 -1.460739 -1.378313 6 1 0 2.657924 0.970889 -1.588103 7 6 0 0.744793 -0.622381 1.544839 8 1 0 -0.307770 -0.939877 1.706652 9 1 0 1.288602 -0.914275 2.469159 10 6 0 0.810425 0.910664 1.385527 11 1 0 -0.216001 1.338058 1.411394 12 1 0 1.334490 1.343339 2.264317 13 1 0 1.495134 2.483944 0.023136 14 1 0 1.164321 -2.492087 0.481428 15 6 0 -0.849524 0.564767 -1.237918 16 1 0 -0.325934 1.265530 -1.850733 17 6 0 -0.902519 -0.772605 -1.105515 18 1 0 -0.452116 -1.619231 -1.575634 19 6 0 -2.392445 0.109397 0.390434 20 1 0 -3.445770 0.114293 0.078664 21 1 0 -2.206896 0.213723 1.466068 22 8 0 -1.782054 -1.131598 -0.067185 23 8 0 -1.702275 1.186443 -0.307490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343109 0.000000 3 C 2.439430 2.836448 0.000000 4 C 1.461195 2.438384 1.342949 0.000000 5 H 1.086982 2.131187 3.388583 2.181267 0.000000 6 H 2.181061 3.388284 2.130543 1.087146 2.447202 7 C 2.502693 1.500070 2.573041 2.916771 3.500799 8 H 3.271848 2.135587 3.344385 3.757863 4.189884 9 H 3.153963 2.119678 3.285858 3.629264 4.064360 10 C 2.920840 2.574487 1.499734 2.503782 4.005864 11 H 3.721723 3.309454 2.132575 3.249247 4.783250 12 H 3.678700 3.324957 2.123397 3.184072 4.737279 13 H 3.443369 3.923526 1.089152 2.129828 4.300330 14 H 2.131026 1.089196 3.922814 3.443252 2.500208 15 C 3.259770 3.369311 2.854436 3.002631 3.899018 16 H 3.399080 3.875174 2.711569 2.765064 3.940067 17 C 2.958134 2.766812 3.475373 3.327006 3.461721 18 H 2.754744 2.669779 3.989331 3.486326 2.942155 19 C 4.616945 4.014680 4.109617 4.664396 5.415354 20 H 5.584853 5.017394 5.112170 5.634216 6.301427 21 H 4.818637 4.027161 4.110671 4.857904 5.731770 22 O 3.839585 3.152326 4.152654 4.306636 4.470470 23 O 4.251227 4.053392 3.242775 3.881706 5.063438 6 7 8 9 10 6 H 0.000000 7 C 4.001738 0.000000 8 H 4.827191 1.111250 0.000000 9 H 4.678703 1.111439 1.769314 0.000000 10 C 3.501336 1.542697 2.185861 2.175618 0.000000 11 H 4.170281 2.187294 2.298823 2.907869 1.112154 12 H 4.090395 2.174728 2.867243 2.267352 1.110911 13 H 2.497500 3.539470 4.219863 4.192085 2.190923 14 H 4.301861 2.191494 2.465275 2.540868 3.538552 15 C 3.548204 3.419781 3.350812 4.527865 3.123705 16 H 3.009850 4.029959 4.185587 5.100955 3.448277 17 C 3.993672 3.124192 2.879234 4.195160 3.460182 18 H 4.047373 3.487643 3.354960 4.459530 4.094246 19 C 5.492086 3.422049 2.679418 4.349610 3.448278 20 H 6.384900 4.500354 3.688993 5.402471 4.522974 21 H 5.793767 3.068834 2.235029 3.807502 3.097812 22 O 5.142670 3.040211 2.314469 3.988633 3.605850 23 O 4.549480 3.562458 3.243864 4.590004 3.042371 11 12 13 14 15 11 H 0.000000 12 H 1.769613 0.000000 13 H 2.483607 2.519857 0.000000 14 H 4.176139 4.232982 5.008029 0.000000 15 C 2.831640 4.200207 3.281908 4.044265 0.000000 16 H 3.264785 4.438096 2.883090 4.666853 1.068062 17 C 3.355746 4.564777 4.198536 3.121992 1.344954 18 H 4.209946 5.168559 4.814966 2.757943 2.245403 19 C 2.699792 4.350184 4.570193 4.407560 2.288995 20 H 3.702051 5.398011 5.480043 5.311156 2.945642 21 H 2.287090 3.801927 4.576132 4.433512 3.045855 22 O 3.276876 4.612381 4.880601 3.291358 2.262274 23 O 2.277402 3.982555 3.466446 4.729836 1.406897 16 17 18 19 20 16 H 0.000000 17 C 2.245393 0.000000 18 H 2.900594 1.068013 0.000000 19 C 3.260359 2.288158 3.258597 0.000000 20 H 3.844644 2.942277 3.834550 1.098507 0.000000 21 H 3.955437 3.047504 3.961177 1.096495 1.862683 22 O 3.323785 1.407333 2.069285 1.456729 2.083619 23 O 2.069339 2.261486 3.323085 1.457211 2.082882 21 22 23 21 H 0.000000 22 O 2.083565 0.000000 23 O 2.084787 2.331829 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7865367 0.9782213 0.9301526 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.2445185958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000262 0.000000 0.000189 Rot= 1.000000 0.000017 -0.000002 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.500351493587E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.30D-04 Max=6.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.13D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.28D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.52D-07 Max=5.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=1.09D-07 Max=9.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.90D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=3.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001204765 -0.000027060 0.000391002 2 6 0.005495689 -0.000287676 0.002955311 3 6 0.004742348 0.000192962 0.002437496 4 6 0.000862363 0.000073599 0.000077215 5 1 0.000041091 0.000003958 -0.000006948 6 1 -0.000010836 -0.000003445 -0.000047682 7 6 0.002279792 -0.000027619 0.001140140 8 1 0.000167127 -0.000012806 -0.000254603 9 1 -0.000124269 0.000044222 0.000246351 10 6 0.001976267 -0.000013693 0.000812509 11 1 0.000146229 -0.000092027 -0.000273000 12 1 -0.000156883 0.000057053 0.000182339 13 1 0.000710271 0.000001251 0.000403456 14 1 0.000829909 -0.000012333 0.000463519 15 6 -0.004554059 -0.000076749 -0.002813060 16 1 -0.000401922 -0.000007718 -0.000254724 17 6 -0.004507094 -0.000052339 -0.002797566 18 1 -0.000344304 -0.000002778 -0.000208662 19 6 -0.001472556 0.000137245 0.000215182 20 1 -0.000166166 0.000051606 0.000190510 21 1 0.000052564 -0.000021439 -0.000016618 22 8 -0.003714207 0.000062693 -0.001790225 23 8 -0.003056121 0.000013094 -0.001051941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005495689 RMS 0.001568569 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 = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.004221022 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 4.91611 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014553 -0.862980 -0.599471 2 6 0 1.336546 -1.417279 0.418530 3 6 0 1.514614 1.402499 0.155249 4 6 0 2.112547 0.589195 -0.730139 5 1 0 2.480877 -1.460667 -1.378525 6 1 0 2.657885 0.970799 -1.589738 7 6 0 0.751609 -0.622400 1.548121 8 1 0 -0.302740 -0.940526 1.698512 9 1 0 1.285504 -0.913044 2.478334 10 6 0 0.816362 0.910559 1.387901 11 1 0 -0.211686 1.335280 1.402490 12 1 0 1.330177 1.345609 2.271295 13 1 0 1.519050 2.485164 0.036534 14 1 0 1.192043 -2.493990 0.497083 15 6 0 -0.862564 0.564542 -1.245850 16 1 0 -0.339594 1.265252 -1.859248 17 6 0 -0.915427 -0.772731 -1.113401 18 1 0 -0.463877 -1.619249 -1.582594 19 6 0 -2.396809 0.109789 0.391030 20 1 0 -3.451919 0.116091 0.085384 21 1 0 -2.204888 0.213030 1.465675 22 8 0 -1.790370 -1.131500 -0.071198 23 8 0 -1.709202 1.186489 -0.309954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342858 0.000000 3 C 2.439659 2.837635 0.000000 4 C 1.461331 2.438761 1.342722 0.000000 5 H 1.087020 2.130912 3.388783 2.181285 0.000000 6 H 2.181112 3.388509 2.130355 1.087164 2.447033 7 C 2.503010 1.499987 2.573419 2.917291 3.501188 8 H 3.264443 2.133754 3.342783 3.751267 4.181773 9 H 3.163369 2.121237 3.288001 3.637997 4.074821 10 C 2.920744 2.574704 1.499664 2.503890 4.005800 11 H 3.714342 3.307837 2.130784 3.241421 4.775067 12 H 3.686127 3.326609 2.124830 3.192628 4.745575 13 H 3.443848 3.925340 1.089163 2.129490 4.300824 14 H 2.130527 1.089200 3.924732 3.443752 2.499351 15 C 3.276191 3.396154 2.883787 3.019578 3.911224 16 H 3.414442 3.897909 2.741373 2.782973 3.951808 17 C 2.976079 2.798863 3.499456 3.342208 3.475403 18 H 2.771478 2.699410 4.008178 3.498838 2.956073 19 C 4.624661 4.033688 4.126248 4.671311 5.421207 20 H 5.595527 5.039009 5.130904 5.643774 6.310885 21 H 4.819368 4.036852 4.119071 4.858327 5.731241 22 O 3.850794 3.177910 4.170773 4.315988 4.478952 23 O 4.260340 4.072699 3.264363 3.890897 5.070112 6 7 8 9 10 6 H 0.000000 7 C 4.002291 0.000000 8 H 4.819860 1.111518 0.000000 9 H 4.688443 1.111221 1.769575 0.000000 10 C 3.501595 1.542668 2.185264 2.175928 0.000000 11 H 4.161816 2.186700 2.296783 2.907573 1.112423 12 H 4.100106 2.175036 2.867213 2.268562 1.110702 13 H 2.496999 3.539890 4.220953 4.191032 2.190741 14 H 4.302125 2.191235 2.468007 2.536430 3.539158 15 C 3.560459 3.438119 3.353790 4.546098 3.142478 16 H 3.023941 4.045259 4.186224 5.118646 3.464971 17 C 4.004417 3.144091 2.882776 4.214776 3.476934 18 H 4.056329 3.503212 3.354444 4.477745 4.106432 19 C 5.496791 3.433293 2.682872 4.354590 3.458244 20 H 6.392673 4.511609 3.692690 5.406340 4.532765 21 H 5.792782 3.073372 2.236755 3.804781 3.101701 22 O 5.149039 3.056638 2.319783 4.001105 3.618567 23 O 4.555856 3.574928 3.245961 4.599006 3.055704 11 12 13 14 15 11 H 0.000000 12 H 1.769823 0.000000 13 H 2.486668 2.515635 0.000000 14 H 4.177742 4.231953 5.011089 0.000000 15 C 2.833970 4.217641 3.317437 4.076008 0.000000 16 H 3.264996 4.456005 2.921769 4.693624 1.068058 17 C 3.356883 4.581077 4.226453 3.161933 1.344855 18 H 4.207561 5.182806 4.837333 2.798625 2.245282 19 C 2.701785 4.353513 4.593695 4.435175 2.289123 20 H 3.704093 5.399849 5.506853 5.343071 2.945853 21 H 2.288294 3.798479 4.590507 4.450311 3.045942 22 O 3.278567 4.621813 4.903481 3.327779 2.262120 23 O 2.279727 3.990739 3.496888 4.755466 1.406952 16 17 18 19 20 16 H 0.000000 17 C 2.245272 0.000000 18 H 2.900401 1.068004 0.000000 19 C 3.260518 2.288372 3.258987 0.000000 20 H 3.845612 2.942938 3.836919 1.098506 0.000000 21 H 3.954947 3.047305 3.959837 1.096519 1.862710 22 O 3.323596 1.407277 2.069252 1.456785 2.083685 23 O 2.069382 2.261448 3.323043 1.457211 2.083052 21 22 23 21 H 0.000000 22 O 2.083642 0.000000 23 O 2.084750 2.331665 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822320 0.9702326 0.9239072 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.7270290711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000292 0.000000 0.000197 Rot= 1.000000 0.000016 -0.000010 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510040999578E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.76D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.29D-04 Max=6.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.08D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.25D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.22D-06 Max=2.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.36D-07 Max=5.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.07D-07 Max=9.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.87D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=3.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001206481 -0.000024918 0.000410320 2 6 0.004822647 -0.000202212 0.002535897 3 6 0.004173174 0.000127391 0.002105486 4 6 0.000901492 0.000058546 0.000140571 5 1 0.000050585 0.000002763 0.000001615 6 1 0.000003233 -0.000002712 -0.000034247 7 6 0.002175235 -0.000026560 0.001044080 8 1 0.000167638 -0.000010857 -0.000203506 9 1 -0.000079094 0.000036201 0.000206858 10 6 0.001902261 -0.000012384 0.000766685 11 1 0.000147564 -0.000080685 -0.000221213 12 1 -0.000110601 0.000047840 0.000153589 13 1 0.000611415 -0.000008377 0.000342545 14 1 0.000716691 0.000001736 0.000393222 15 6 -0.004015763 -0.000055252 -0.002384140 16 1 -0.000359302 -0.000006175 -0.000221029 17 6 -0.003973934 -0.000038132 -0.002369966 18 1 -0.000312599 -0.000001814 -0.000185083 19 6 -0.001389481 0.000119790 0.000173836 20 1 -0.000154902 0.000046308 0.000183267 21 1 0.000054676 -0.000019243 -0.000022326 22 8 -0.003550662 0.000035954 -0.001714656 23 8 -0.002986752 0.000012790 -0.001101804 ------------------------------------------------------------------- Cartesian Forces: Max 0.004822647 RMS 0.001407734 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 = 0.000000164 at pt 34 Maximum DWI gradient std dev = 0.004278677 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 5.17488 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018771 -0.862985 -0.598161 2 6 0 1.351964 -1.417838 0.426633 3 6 0 1.527970 1.402848 0.161990 4 6 0 2.115761 0.589292 -0.729645 5 1 0 2.483199 -1.460619 -1.378433 6 1 0 2.658410 0.970721 -1.591041 7 6 0 0.758893 -0.622428 1.551493 8 1 0 -0.296996 -0.941148 1.691284 9 1 0 1.283639 -0.911922 2.487011 10 6 0 0.822758 0.910451 1.390407 11 1 0 -0.206732 1.332559 1.394454 12 1 0 1.327019 1.347758 2.277933 13 1 0 1.542080 2.486072 0.049238 14 1 0 1.218820 -2.495497 0.511950 15 6 0 -0.875473 0.564361 -1.253385 16 1 0 -0.353248 1.265006 -1.867490 17 6 0 -0.928214 -0.772832 -1.120898 18 1 0 -0.475832 -1.619238 -1.589486 19 6 0 -2.401437 0.110174 0.391564 20 1 0 -3.458435 0.117898 0.092580 21 1 0 -2.202600 0.212343 1.465087 22 8 0 -1.799269 -1.131448 -0.075491 23 8 0 -1.716777 1.186539 -0.312811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342645 0.000000 3 C 2.439818 2.838535 0.000000 4 C 1.461438 2.439044 1.342529 0.000000 5 H 1.087053 2.130677 3.388924 2.181300 0.000000 6 H 2.181152 3.388661 2.130198 1.087179 2.446899 7 C 2.503232 1.499907 2.573701 2.917695 3.501465 8 H 3.257367 2.132052 3.341191 3.744935 4.174026 9 H 3.171923 2.122682 3.289920 3.645949 4.084320 10 C 2.920603 2.574849 1.499596 2.503921 4.005685 11 H 3.707262 3.306191 2.129108 3.233917 4.767229 12 H 3.692942 3.328132 2.126177 3.200455 4.753183 13 H 3.444204 3.926714 1.089168 2.129212 4.301199 14 H 2.130109 1.089200 3.926212 3.444123 2.498634 15 C 3.292914 3.422433 2.912540 3.036842 3.923883 16 H 3.430163 3.920255 2.770699 2.801301 3.964043 17 C 2.994345 2.830211 3.523099 3.357714 3.489572 18 H 2.788851 2.728761 4.026897 3.511878 2.970786 19 C 4.633016 4.052662 4.142940 4.678862 5.427702 20 H 5.607053 5.060634 5.149772 5.654196 6.321282 21 H 4.820093 4.046085 4.127048 4.858723 5.730717 22 O 3.862989 3.203812 4.189221 4.326236 4.488378 23 O 4.270397 4.092276 3.286428 3.901129 5.077676 6 7 8 9 10 6 H 0.000000 7 C 4.002725 0.000000 8 H 4.812828 1.111767 0.000000 9 H 4.697323 1.111017 1.769870 0.000000 10 C 3.501754 1.542642 2.184672 2.176233 0.000000 11 H 4.153691 2.186108 2.294776 2.907332 1.112673 12 H 4.108980 2.175343 2.867171 2.269747 1.110504 13 H 2.496597 3.540186 4.221889 4.189975 2.190603 14 H 4.302285 2.191021 2.470735 2.532347 3.539638 15 C 3.573159 3.456437 3.357419 4.564179 3.161235 16 H 3.038603 4.060629 4.187499 5.136155 3.481752 17 C 4.015579 3.163957 2.887063 4.234223 3.493709 18 H 4.065878 3.519080 3.354883 4.495983 4.118911 19 C 5.502119 3.445261 2.687605 4.360660 3.468943 20 H 6.401381 4.523534 3.697584 5.411200 4.543249 21 H 5.791759 3.078108 2.238981 3.802915 3.105757 22 O 5.156249 3.074145 2.326915 4.014838 3.632249 23 O 4.563191 3.588444 3.249496 4.609233 3.070247 11 12 13 14 15 11 H 0.000000 12 H 1.770072 0.000000 13 H 2.489687 2.511790 0.000000 14 H 4.179118 4.230960 5.013445 0.000000 15 C 2.836969 4.234960 3.351770 4.106726 0.000000 16 H 3.265932 4.473776 2.959242 4.719588 1.068058 17 C 3.358602 4.597285 4.253471 3.200551 1.344774 18 H 4.205880 5.197141 4.859110 2.838258 2.245169 19 C 2.704948 4.357911 4.616644 4.462094 2.289259 20 H 3.707270 5.402675 5.533107 5.374237 2.946632 21 H 2.289840 3.795800 4.604031 4.466205 3.045533 22 O 3.281500 4.632358 4.926115 3.363715 2.261990 23 O 2.283924 4.000329 3.527040 4.780727 1.406975 16 17 18 19 20 16 H 0.000000 17 C 2.245165 0.000000 18 H 2.900203 1.068002 0.000000 19 C 3.260681 2.288587 3.259353 0.000000 20 H 3.847066 2.944138 3.839650 1.098497 0.000000 21 H 3.954020 3.046629 3.958135 1.096552 1.862744 22 O 3.323436 1.407202 2.069204 1.456836 2.083734 23 O 2.069395 2.261409 3.322985 1.457211 2.083196 21 22 23 21 H 0.000000 22 O 2.083706 0.000000 23 O 2.084707 2.331564 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7782261 0.9621028 0.9174629 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.2029205438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000323 0.000000 0.000206 Rot= 1.000000 0.000014 -0.000018 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518661422928E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=6.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.02D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.16D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.22D-07 Max=5.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.05D-07 Max=9.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001208573 -0.000023018 0.000424699 2 6 0.004210365 -0.000140359 0.002159178 3 6 0.003650623 0.000080434 0.001800341 4 6 0.000941259 0.000045681 0.000195658 5 1 0.000059107 0.000001962 0.000008688 6 1 0.000017163 -0.000002256 -0.000022092 7 6 0.002061217 -0.000025914 0.000949463 8 1 0.000164706 -0.000009128 -0.000158411 9 1 -0.000040472 0.000029385 0.000172911 10 6 0.001815579 -0.000012004 0.000714213 11 1 0.000145520 -0.000070077 -0.000175220 12 1 -0.000070352 0.000039725 0.000128626 13 1 0.000520734 -0.000013821 0.000286694 14 1 0.000612600 0.000010442 0.000329445 15 6 -0.003531416 -0.000037742 -0.002008237 16 1 -0.000318251 -0.000004697 -0.000188985 17 6 -0.003500056 -0.000026158 -0.002000971 18 1 -0.000281813 -0.000001035 -0.000162207 19 6 -0.001311629 0.000103714 0.000136679 20 1 -0.000143335 0.000041124 0.000173776 21 1 0.000053610 -0.000017231 -0.000027292 22 8 -0.003368954 0.000017265 -0.001619653 23 8 -0.002894778 0.000013709 -0.001117302 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210365 RMS 0.001262194 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 = 0.000000149 at pt 34 Maximum DWI gradient std dev = 0.004246843 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 5.43365 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023515 -0.862993 -0.596628 2 6 0 1.367073 -1.418270 0.434371 3 6 0 1.541083 1.403091 0.168448 4 6 0 2.119522 0.589365 -0.728885 5 1 0 2.486177 -1.460589 -1.378017 6 1 0 2.659621 0.970647 -1.591964 7 6 0 0.766633 -0.622467 1.554935 8 1 0 -0.290567 -0.941738 1.685034 9 1 0 1.283061 -0.910901 2.495172 10 6 0 0.829598 0.910340 1.393021 11 1 0 -0.201170 1.329909 1.387357 12 1 0 1.325079 1.349773 2.284202 13 1 0 1.564052 2.486712 0.061128 14 1 0 1.244464 -2.496663 0.525910 15 6 0 -0.888238 0.564223 -1.260506 16 1 0 -0.366801 1.264799 -1.875363 17 6 0 -0.940885 -0.772905 -1.128010 18 1 0 -0.487918 -1.619201 -1.596239 19 6 0 -2.406354 0.110548 0.392027 20 1 0 -3.465314 0.119699 0.100179 21 1 0 -2.200129 0.211664 1.464296 22 8 0 -1.808733 -1.131435 -0.080029 23 8 0 -1.724999 1.186597 -0.316029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342464 0.000000 3 C 2.439921 2.839203 0.000000 4 C 1.461524 2.439250 1.342367 0.000000 5 H 1.087082 2.130478 3.389015 2.181312 0.000000 6 H 2.181183 3.388752 2.130067 1.087193 2.446787 7 C 2.503363 1.499831 2.573908 2.917992 3.501641 8 H 3.250716 2.130495 3.339640 3.738958 4.166749 9 H 3.179590 2.124001 3.291623 3.653082 4.092827 10 C 2.920419 2.574939 1.499531 2.503880 4.005523 11 H 3.700572 3.304550 2.127567 3.226840 4.759833 12 H 3.699098 3.329519 2.127420 3.207499 4.760056 13 H 3.444455 3.927722 1.089165 2.128989 4.301470 14 H 2.129763 1.089194 3.927320 3.444387 2.498047 15 C 3.309982 3.448088 2.940614 3.054484 3.937049 16 H 3.446196 3.942087 2.799341 2.820004 3.976755 17 C 3.012996 2.860804 3.546255 3.373599 3.504307 18 H 2.806843 2.757670 4.045394 3.525451 2.986306 19 C 4.642085 4.071588 4.159677 4.687138 5.434923 20 H 5.619472 5.082224 5.168730 5.665539 6.332664 21 H 4.820940 4.054918 4.134657 4.859227 5.730327 22 O 3.876217 3.229957 4.207948 4.337436 4.498818 23 O 4.281461 4.112097 3.308909 3.912477 5.086199 6 7 8 9 10 6 H 0.000000 7 C 4.003047 0.000000 8 H 4.806198 1.111994 0.000000 9 H 4.705297 1.110828 1.770192 0.000000 10 C 3.501822 1.542620 2.184086 2.176530 0.000000 11 H 4.146028 2.185519 2.292810 2.907133 1.112903 12 H 4.116965 2.175643 2.867113 2.270886 1.110318 13 H 2.496285 3.540386 4.222671 4.188950 2.190506 14 H 4.302360 2.190851 2.473395 2.528661 3.540009 15 C 3.586411 3.474699 3.361746 4.582101 3.179931 16 H 3.053861 4.075952 4.189397 5.153377 3.498478 17 C 4.027266 3.183778 2.892168 4.253520 3.510487 18 H 4.076068 3.535148 3.356286 4.514166 4.131598 19 C 5.508184 3.457963 2.693646 4.367879 3.480379 20 H 6.411107 4.536133 3.703706 5.417121 4.554429 21 H 5.790851 3.083126 2.241760 3.802036 3.110060 22 O 5.164386 3.092679 2.335864 4.029824 3.646849 23 O 4.571601 3.602978 3.254483 4.620690 3.085958 11 12 13 14 15 11 H 0.000000 12 H 1.770356 0.000000 13 H 2.492607 2.508346 0.000000 14 H 4.180263 4.230031 5.015196 0.000000 15 C 2.840690 4.252154 3.384732 4.136269 0.000000 16 H 3.267571 4.491287 2.995207 4.744563 1.068060 17 C 3.360964 4.613409 4.279470 3.237675 1.344707 18 H 4.204916 5.211486 4.880161 2.876560 2.245064 19 C 2.709310 4.363439 4.638941 4.488200 2.289402 20 H 3.711614 5.406562 5.558670 5.404499 2.947946 21 H 2.291774 3.794026 4.616686 4.481163 3.044651 22 O 3.285680 4.644002 4.948393 3.398973 2.261878 23 O 2.290004 4.011334 3.556741 4.805515 1.406967 16 17 18 19 20 16 H 0.000000 17 C 2.245072 0.000000 18 H 2.900006 1.068005 0.000000 19 C 3.260848 2.288799 3.259698 0.000000 20 H 3.849001 2.945833 3.842720 1.098479 0.000000 21 H 3.952659 3.045509 3.956085 1.096592 1.862785 22 O 3.323301 1.407113 2.069145 1.456883 2.083765 23 O 2.069382 2.261371 3.322922 1.457213 2.083314 21 22 23 21 H 0.000000 22 O 2.083758 0.000000 23 O 2.084658 2.331519 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7745265 0.9538435 0.9108210 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6723910771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000354 0.000000 0.000214 Rot= 1.000000 0.000013 -0.000026 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526319711537E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.27D-04 Max=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.97D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.11D-06 Max=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.02D-07 Max=9.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.81D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001209187 -0.000021151 0.000432773 2 6 0.003656953 -0.000096640 0.001823341 3 6 0.003175338 0.000047696 0.001523478 4 6 0.000978427 0.000034326 0.000240600 5 1 0.000066755 0.000001378 0.000014475 6 1 0.000030559 -0.000001973 -0.000011368 7 6 0.001938365 -0.000025293 0.000856435 8 1 0.000158888 -0.000007731 -0.000119305 9 1 -0.000008324 0.000023683 0.000143885 10 6 0.001716661 -0.000012383 0.000656192 11 1 0.000140570 -0.000060265 -0.000135340 12 1 -0.000036523 0.000032695 0.000107104 13 1 0.000438838 -0.000015974 0.000236407 14 1 0.000518300 0.000014823 0.000272506 15 6 -0.003098377 -0.000023490 -0.001681013 16 1 -0.000279703 -0.000003329 -0.000159381 17 6 -0.003079018 -0.000016076 -0.001682473 18 1 -0.000252396 -0.000000394 -0.000140470 19 6 -0.001239002 0.000089114 0.000102866 20 1 -0.000131721 0.000036140 0.000162178 21 1 0.000049667 -0.000015396 -0.000031431 22 8 -0.003172791 0.000005266 -0.001509557 23 8 -0.002780653 0.000014974 -0.001101900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003656953 RMS 0.001130483 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 = 0.000000135 at pt 34 Maximum DWI gradient std dev = 0.004126263 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 5.69241 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028842 -0.863006 -0.594862 2 6 0 1.381824 -1.418602 0.441707 3 6 0 1.553902 1.403249 0.174575 4 6 0 2.123900 0.589415 -0.727843 5 1 0 2.489896 -1.460575 -1.377258 6 1 0 2.661643 0.970572 -1.592463 7 6 0 0.774801 -0.622520 1.558423 8 1 0 -0.283496 -0.942296 1.679813 9 1 0 1.283803 -0.909972 2.502799 10 6 0 0.836849 0.910223 1.395711 11 1 0 -0.195051 1.327340 1.381237 12 1 0 1.324380 1.351643 2.290078 13 1 0 1.584825 2.487134 0.072104 14 1 0 1.268809 -2.497543 0.538862 15 6 0 -0.900849 0.564128 -1.267201 16 1 0 -0.380175 1.264636 -1.882790 17 6 0 -0.953441 -0.772950 -1.134732 18 1 0 -0.500074 -1.619137 -1.602782 19 6 0 -2.411589 0.110910 0.392405 20 1 0 -3.472554 0.121480 0.108078 21 1 0 -2.197600 0.210996 1.463297 22 8 0 -1.818736 -1.131451 -0.084768 23 8 0 -1.733854 1.186666 -0.319565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342310 0.000000 3 C 2.439982 2.839685 0.000000 4 C 1.461591 2.439397 1.342229 0.000000 5 H 1.087107 2.130310 3.389064 2.181319 0.000000 6 H 2.181205 3.388796 2.129958 1.087206 2.446689 7 C 2.503416 1.499759 2.574057 2.918196 3.501730 8 H 3.244586 2.129099 3.338166 3.733430 4.160048 9 H 3.186345 2.125185 3.293110 3.659368 4.100325 10 C 2.920201 2.574985 1.499471 2.503777 4.005322 11 H 3.694358 3.302945 2.126178 3.220292 4.752968 12 H 3.704567 3.330770 2.128543 3.213731 4.766167 13 H 3.444623 3.928433 1.089157 2.128814 4.301651 14 H 2.129481 1.089185 3.928124 3.444565 2.497573 15 C 3.327438 3.473066 2.967936 3.072565 3.950783 16 H 3.462511 3.963294 2.827122 2.839052 3.989943 17 C 3.032092 2.890587 3.568879 3.389930 3.519690 18 H 2.825430 2.785981 4.063574 3.539557 3.002652 19 C 4.651949 4.090454 4.176447 4.696230 5.442961 20 H 5.632823 5.103738 5.187737 5.677853 6.345071 21 H 4.822065 4.063436 4.141985 4.860005 5.730228 22 O 3.890516 3.256258 4.226896 4.349632 4.510339 23 O 4.293579 4.132119 3.331729 3.925004 5.095749 6 7 8 9 10 6 H 0.000000 7 C 4.003274 0.000000 8 H 4.800073 1.112198 0.000000 9 H 4.712331 1.110657 1.770531 0.000000 10 C 3.501814 1.542604 2.183509 2.176815 0.000000 11 H 4.138946 2.184940 2.290899 2.906971 1.113109 12 H 4.124028 2.175931 2.867027 2.271959 1.110149 13 H 2.496052 3.540512 4.223309 4.187985 2.190445 14 H 4.302366 2.190722 2.475927 2.525402 3.540289 15 C 3.600325 3.492863 3.366798 4.599846 3.198512 16 H 3.069759 4.091122 4.191901 5.170217 3.515015 17 C 4.039581 3.203519 2.898132 4.272666 3.527230 18 H 4.086949 3.551306 3.358638 4.532211 4.144393 19 C 5.515106 3.471397 2.701007 4.376287 3.492545 20 H 6.421928 4.549402 3.711072 5.424160 4.566296 21 H 5.790239 3.088521 2.245162 3.802276 3.114701 22 O 5.173533 3.112157 2.346590 4.046023 3.662292 23 O 4.581195 3.618472 3.260909 4.633345 3.102757 11 12 13 14 15 11 H 0.000000 12 H 1.770665 0.000000 13 H 2.495377 2.505310 0.000000 14 H 4.181173 4.229193 5.016445 0.000000 15 C 2.845148 4.269199 3.416177 4.164506 0.000000 16 H 3.269874 4.508426 3.029412 4.768389 1.068065 17 C 3.363997 4.629437 4.304346 3.273153 1.344653 18 H 4.204657 5.225756 4.900358 2.913277 2.244968 19 C 2.714872 4.370131 4.660510 4.513402 2.289549 20 H 3.717131 5.411562 5.583430 5.433725 2.949745 21 H 2.294158 3.793282 4.628494 4.495192 3.043335 22 O 3.291075 4.656697 4.970210 3.433373 2.261781 23 O 2.297919 4.023711 3.585840 4.829728 1.406934 16 17 18 19 20 16 H 0.000000 17 C 2.244990 0.000000 18 H 2.899815 1.068010 0.000000 19 C 3.261018 2.289006 3.260019 0.000000 20 H 3.851385 2.947967 3.846092 1.098454 0.000000 21 H 3.950885 3.043984 3.953710 1.096639 1.862831 22 O 3.323188 1.407012 2.069076 1.456924 2.083780 23 O 2.069347 2.261335 3.322859 1.457216 2.083406 21 22 23 21 H 0.000000 22 O 2.083796 0.000000 23 O 2.084608 2.331523 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7711425 0.9454704 0.9039873 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1359488341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000383 0.000000 0.000223 Rot= 1.000000 0.000011 -0.000032 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.533115215190E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.25D-04 Max=6.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=5.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.00D-07 Max=9.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.79D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001206204 -0.000019292 0.000433809 2 6 0.003160758 -0.000066637 0.001526593 3 6 0.002747662 0.000025596 0.001275748 4 6 0.001009769 0.000024122 0.000274482 5 1 0.000073489 0.000000908 0.000019097 6 1 0.000042987 -0.000001790 -0.000002177 7 6 0.001807947 -0.000024486 0.000765159 8 1 0.000150782 -0.000006713 -0.000086144 9 1 0.000017518 0.000019015 0.000119167 10 6 0.001606711 -0.000013287 0.000593671 11 1 0.000133278 -0.000051333 -0.000101736 12 1 -0.000009258 0.000026758 0.000088666 13 1 0.000366107 -0.000015737 0.000191990 14 1 0.000434178 0.000015937 0.000222502 15 6 -0.002713256 -0.000011914 -0.001397778 16 1 -0.000244256 -0.000002099 -0.000132665 17 6 -0.002704976 -0.000007608 -0.001407429 18 1 -0.000224659 0.000000147 -0.000120170 19 6 -0.001171558 0.000076024 0.000071754 20 1 -0.000120365 0.000031429 0.000148717 21 1 0.000043249 -0.000013721 -0.000034633 22 8 -0.002966071 -0.000001423 -0.001388648 23 8 -0.002646242 0.000016102 -0.001059974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160758 RMS 0.001011276 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 = 0.000000123 at pt 45 Maximum DWI gradient std dev = 0.003930235 at pt 47 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 5.95117 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034807 -0.863028 -0.592858 2 6 0 1.396175 -1.418860 0.448604 3 6 0 1.566389 1.403338 0.180330 4 6 0 2.128960 0.589443 -0.726511 5 1 0 2.494440 -1.460575 -1.376138 6 1 0 2.664592 0.970494 -1.592502 7 6 0 0.783357 -0.622588 1.561925 8 1 0 -0.275840 -0.942828 1.675638 9 1 0 1.285861 -0.909120 2.509876 10 6 0 0.844462 0.910100 1.398437 11 1 0 -0.188442 1.324863 1.376087 12 1 0 1.324897 1.353365 2.295540 13 1 0 1.604293 2.487381 0.082092 14 1 0 1.291727 -2.498193 0.550729 15 6 0 -0.913299 0.564077 -1.273457 16 1 0 -0.393313 1.264523 -1.889710 17 6 0 -0.965877 -0.772964 -1.141055 18 1 0 -0.512238 -1.619046 -1.609049 19 6 0 -2.417173 0.111258 0.392683 20 1 0 -3.480147 0.123223 0.116145 21 1 0 -2.195167 0.210341 1.462088 22 8 0 -1.829242 -1.131487 -0.089657 23 8 0 -1.743308 1.186746 -0.323363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342179 0.000000 3 C 2.440010 2.840026 0.000000 4 C 1.461643 2.439498 1.342114 0.000000 5 H 1.087130 2.130167 3.389081 2.181322 0.000000 6 H 2.181220 3.388807 2.129868 1.087218 2.446602 7 C 2.503404 1.499693 2.574164 2.918322 3.501749 8 H 3.239064 2.127875 3.336803 3.728436 4.154017 9 H 3.192179 2.126228 3.294381 3.664793 4.106808 10 C 2.919959 2.575000 1.499416 2.503629 4.005096 11 H 3.688692 3.301401 2.124953 3.214359 4.746711 12 H 3.709341 3.331889 2.129537 3.219143 4.771510 13 H 3.444727 3.928914 1.089145 2.128681 4.301762 14 H 2.129254 1.089173 3.928686 3.444676 2.497196 15 C 3.345321 3.497314 2.994446 3.091137 3.965154 16 H 3.479090 3.983783 2.853904 2.858430 4.003628 17 C 3.051678 2.919502 3.590922 3.406760 3.535798 18 H 2.844582 2.813548 4.081345 3.554184 3.019847 19 C 4.662688 4.109259 4.193249 4.706228 5.451911 20 H 5.647131 5.125140 5.206759 5.691178 6.358538 21 H 4.823650 4.071754 4.149150 4.861250 5.730611 22 O 3.905913 3.282624 4.246003 4.362859 4.523003 23 O 4.306780 4.152285 3.354805 3.938751 5.106384 6 7 8 9 10 6 H 0.000000 7 C 4.003420 0.000000 8 H 4.794547 1.112377 0.000000 9 H 4.718406 1.110505 1.770876 0.000000 10 C 3.501748 1.542593 2.182947 2.177084 0.000000 11 H 4.132541 2.184375 2.289059 2.906842 1.113291 12 H 4.130163 2.176200 2.866904 2.272950 1.109998 13 H 2.495886 3.540586 4.223816 4.187094 2.190416 14 H 4.302323 2.190629 2.478276 2.522587 3.540497 15 C 3.615005 3.510870 3.372578 4.617383 3.216904 16 H 3.086352 4.106035 4.194986 5.186589 3.531233 17 C 4.052623 3.223125 2.904956 4.291639 3.543875 18 H 4.098565 3.567433 3.361894 4.550022 4.157185 19 C 5.523005 3.485549 2.709682 4.385903 3.505417 20 H 6.433906 4.563329 3.719686 5.432358 4.578830 21 H 5.790130 3.094405 2.249270 3.803763 3.119784 22 O 5.183764 3.132471 2.359007 4.063359 3.678477 23 O 4.592065 3.634837 3.268723 4.647125 3.120526 11 12 13 14 15 11 H 0.000000 12 H 1.770988 0.000000 13 H 2.497953 2.502679 0.000000 14 H 4.181851 4.228471 5.017297 0.000000 15 C 2.850316 4.286052 3.445995 4.191335 0.000000 16 H 3.272773 4.525091 3.061669 4.790943 1.068072 17 C 3.367683 4.645332 4.328015 3.306861 1.344609 18 H 4.205055 5.239858 4.919594 2.948191 2.244883 19 C 2.721611 4.377989 4.681306 4.537638 2.289696 20 H 3.723804 5.417699 5.607311 5.461819 2.951958 21 H 2.297064 3.793678 4.639525 4.508344 3.041632 22 O 3.297619 4.670358 4.991479 3.466760 2.261697 23 O 2.307556 4.037363 3.614206 4.853272 1.406880 16 17 18 19 20 16 H 0.000000 17 C 2.244920 0.000000 18 H 2.899636 1.068018 0.000000 19 C 3.261189 2.289206 3.260317 0.000000 20 H 3.854162 2.950467 3.849712 1.098421 0.000000 21 H 3.948737 3.042104 3.951050 1.096691 1.862881 22 O 3.323093 1.406903 2.069001 1.456960 2.083780 23 O 2.069294 2.261301 3.322799 1.457220 2.083472 21 22 23 21 H 0.000000 22 O 2.083823 0.000000 23 O 2.084557 2.331567 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7680857 0.9370033 0.8969727 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.5944293107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000410 0.000000 0.000229 Rot= 1.000000 0.000010 -0.000037 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539139490812E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=6.09D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.84D-07 Max=5.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.82D-08 Max=9.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.76D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.90D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001197481 -0.000017498 0.000427687 2 6 0.002720104 -0.000046793 0.001267041 3 6 0.002367453 0.000011242 0.001057348 4 6 0.001032459 0.000014978 0.000297250 5 1 0.000079165 0.000000501 0.000022629 6 1 0.000054045 -0.000001666 0.000005451 7 6 0.001671806 -0.000023425 0.000675942 8 1 0.000141008 -0.000006066 -0.000058811 9 1 0.000037321 0.000015293 0.000098178 10 6 0.001487641 -0.000014430 0.000527731 11 1 0.000124249 -0.000043369 -0.000074404 12 1 0.000011514 0.000021831 0.000072911 13 1 0.000302671 -0.000013967 0.000153544 14 1 0.000360357 0.000014812 0.000179333 15 6 -0.002372142 -0.000002539 -0.001153720 16 1 -0.000212212 -0.000001021 -0.000109006 17 6 -0.002372762 -0.000000516 -0.001169883 18 1 -0.000198792 0.000000607 -0.000101487 19 6 -0.001109202 0.000064442 0.000042906 20 1 -0.000109587 0.000027038 0.000133728 21 1 0.000034837 -0.000012184 -0.000036779 22 8 -0.002752768 -0.000004135 -0.001261023 23 8 -0.002494645 0.000016865 -0.000996566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752768 RMS 0.000903407 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 = 0.000000112 at pt 45 Maximum DWI gradient std dev = 0.003687633 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 6.20993 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041453 -0.863061 -0.590620 2 6 0 1.410094 -1.419066 0.455033 3 6 0 1.578520 1.403373 0.185681 4 6 0 2.134754 0.589449 -0.724888 5 1 0 2.499888 -1.460590 -1.374645 6 1 0 2.668572 0.970408 -1.592055 7 6 0 0.792246 -0.622672 1.565401 8 1 0 -0.267670 -0.943344 1.672493 9 1 0 1.289193 -0.908328 2.516389 10 6 0 0.852373 0.909968 1.401148 11 1 0 -0.181426 1.322481 1.371851 12 1 0 1.326548 1.354944 2.300571 13 1 0 1.622400 2.487498 0.091051 14 1 0 1.313137 -2.498668 0.561463 15 6 0 -0.925579 0.564070 -1.279261 16 1 0 -0.406170 1.264464 -1.896073 17 6 0 -0.978183 -0.772944 -1.146966 18 1 0 -0.524349 -1.618926 -1.614974 19 6 0 -2.423145 0.111590 0.392842 20 1 0 -3.488090 0.124913 0.124220 21 1 0 -2.193012 0.209702 1.460672 22 8 0 -1.840205 -1.131534 -0.094642 23 8 0 -1.753318 1.186837 -0.327355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342068 0.000000 3 C 2.440016 2.840261 0.000000 4 C 1.461683 2.439566 1.342016 0.000000 5 H 1.087152 2.130047 3.389074 2.181322 0.000000 6 H 2.181229 3.388794 2.129792 1.087230 2.446522 7 C 2.503344 1.499632 2.574240 2.918388 3.501717 8 H 3.234220 2.126832 3.335582 3.724048 4.148732 9 H 3.197101 2.127125 3.295433 3.669359 4.112290 10 C 2.919707 2.574993 1.499367 2.503451 4.004857 11 H 3.683623 3.299935 2.123900 3.209103 4.741115 12 H 3.713438 3.332885 2.130398 3.223753 4.776104 13 H 3.444782 3.929224 1.089131 2.128580 4.301819 14 H 2.129073 1.089160 3.929067 3.444738 2.496898 15 C 3.363660 3.520792 3.020099 3.110243 3.980222 16 H 3.495916 4.003479 2.879581 2.878126 4.017832 17 C 3.071782 2.947497 3.612345 3.424126 3.552699 18 H 2.864257 2.840236 4.098622 3.569313 3.037900 19 C 4.674374 4.128013 4.210099 4.717214 5.461869 20 H 5.662414 5.146408 5.225779 5.705537 6.373092 21 H 4.825901 4.080021 4.156309 4.863172 5.731685 22 O 3.922415 3.308967 4.265210 4.377133 4.536860 23 O 4.321074 4.172534 3.378052 3.953734 5.118149 6 7 8 9 10 6 H 0.000000 7 C 4.003502 0.000000 8 H 4.789701 1.112530 0.000000 9 H 4.723521 1.110376 1.771217 0.000000 10 C 3.501642 1.542589 2.182404 2.177332 0.000000 11 H 4.126885 2.183831 2.287310 2.906751 1.113447 12 H 4.135388 2.176446 2.866730 2.273845 1.109868 13 H 2.495773 3.540624 4.224216 4.186279 2.190411 14 H 4.302248 2.190566 2.480397 2.520216 3.540646 15 C 3.630546 3.528652 3.379052 4.634667 3.235020 16 H 3.103696 4.120593 4.198602 5.202413 3.547008 17 C 4.066473 3.242520 2.912595 4.310393 3.560339 18 H 4.110951 3.583397 3.365967 4.567499 4.169851 19 C 5.531994 3.500397 2.719644 4.396719 3.518964 20 H 6.447088 4.577900 3.729534 5.441736 4.592001 21 H 5.790752 3.100900 2.254180 3.806611 3.125426 22 O 5.195139 3.153487 2.372983 4.081720 3.695280 23 O 4.604282 3.651951 3.277837 4.661917 3.139109 11 12 13 14 15 11 H 0.000000 12 H 1.771317 0.000000 13 H 2.500300 2.500438 0.000000 14 H 4.182299 4.227884 5.017847 0.000000 15 C 2.856107 4.302646 3.474122 4.216690 0.000000 16 H 3.276156 4.541180 3.091855 4.812137 1.068080 17 C 3.371953 4.661030 4.350425 3.338712 1.344573 18 H 4.206019 5.253686 4.937789 2.981137 2.244807 19 C 2.729472 4.386976 4.701324 4.560886 2.289841 20 H 3.731592 5.424963 5.630276 5.488728 2.954502 21 H 2.300575 3.795302 4.649902 4.520722 3.039605 22 O 3.305199 4.684863 5.012136 3.499013 2.261623 23 O 2.318737 4.052139 3.641738 4.876073 1.406811 16 17 18 19 20 16 H 0.000000 17 C 2.244859 0.000000 18 H 2.899469 1.068027 0.000000 19 C 3.261355 2.289393 3.260588 0.000000 20 H 3.857252 2.953251 3.853509 1.098382 0.000000 21 H 3.946272 3.039931 3.948153 1.096745 1.862933 22 O 3.323014 1.406789 2.068922 1.456989 2.083767 23 O 2.069229 2.261269 3.322745 1.457226 2.083515 21 22 23 21 H 0.000000 22 O 2.083840 0.000000 23 O 2.084506 2.331641 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7653694 0.9284651 0.8897922 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.0489842032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000434 0.000000 0.000233 Rot= 1.000000 0.000009 -0.000041 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544476234956E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.19D-05 Max=1.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.62D-08 Max=9.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.73D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001181144 -0.000015878 0.000414813 2 6 0.002332964 -0.000034240 0.001042557 3 6 0.002033888 0.000002327 0.000867730 4 6 0.001044388 0.000006985 0.000309581 5 1 0.000083609 0.000000140 0.000025137 6 1 0.000063415 -0.000001574 0.000011547 7 6 0.001532178 -0.000022156 0.000589248 8 1 0.000130166 -0.000005748 -0.000037081 9 1 0.000051473 0.000012421 0.000080380 10 6 0.001361889 -0.000015572 0.000459536 11 1 0.000114079 -0.000036451 -0.000053143 12 1 0.000026108 0.000017819 0.000059444 13 1 0.000248410 -0.000011437 0.000120978 14 1 0.000296707 0.000012377 0.000142717 15 6 -0.002070882 0.000005016 -0.000944140 16 1 -0.000183621 -0.000000100 -0.000088359 17 6 -0.002077825 0.000005379 -0.000964782 18 1 -0.000174912 0.000001003 -0.000084516 19 6 -0.001051747 0.000054279 0.000016095 20 1 -0.000099693 0.000023002 0.000117629 21 1 0.000024972 -0.000010760 -0.000037771 22 8 -0.002536828 -0.000004075 -0.001130522 23 8 -0.002329881 0.000017242 -0.000917076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536828 RMS 0.000805854 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.003437745 at pt 47 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 6.46869 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048810 -0.863108 -0.588160 2 6 0 1.423566 -1.419240 0.460973 3 6 0 1.590287 1.403366 0.190608 4 6 0 2.141322 0.589431 -0.722986 5 1 0 2.506302 -1.460621 -1.372776 6 1 0 2.673668 0.970313 -1.591106 7 6 0 0.801405 -0.622772 1.568804 8 1 0 -0.259066 -0.943860 1.670316 9 1 0 1.293713 -0.907576 2.522331 10 6 0 0.860504 0.909825 1.403787 11 1 0 -0.174101 1.320190 1.368415 12 1 0 1.329197 1.356391 2.305159 13 1 0 1.639148 2.487520 0.098972 14 1 0 1.333010 -2.499018 0.571050 15 6 0 -0.937681 0.564108 -1.284598 16 1 0 -0.418712 1.264463 -1.901841 17 6 0 -0.990345 -0.772889 -1.152444 18 1 0 -0.536347 -1.618773 -1.620494 19 6 0 -2.429543 0.111906 0.392857 20 1 0 -3.496384 0.126535 0.132119 21 1 0 -2.191341 0.209081 1.459057 22 8 0 -1.851574 -1.131582 -0.099661 23 8 0 -1.763824 1.186940 -0.331467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341974 0.000000 3 C 2.440006 2.840422 0.000000 4 C 1.461713 2.439609 1.341933 0.000000 5 H 1.087172 2.129945 3.389052 2.181319 0.000000 6 H 2.181234 3.388768 2.129730 1.087242 2.446451 7 C 2.503253 1.499578 2.574295 2.918409 3.501650 8 H 3.230097 2.125970 3.334534 3.720314 4.144238 9 H 3.201141 2.127876 3.296262 3.673084 4.116805 10 C 2.919455 2.574972 1.499323 2.503260 4.004618 11 H 3.679173 3.298555 2.123020 3.204551 4.736201 12 H 3.716896 3.333774 2.131127 3.227605 4.779993 13 H 3.444806 3.929414 1.089116 2.128506 4.301839 14 H 2.128929 1.089146 3.929317 3.444766 2.496666 15 C 3.382469 3.543469 3.044866 3.129905 3.996038 16 H 3.512973 4.022330 2.904086 2.898127 4.032580 17 C 3.092413 2.974534 3.633117 3.442047 3.570442 18 H 2.884403 2.865935 4.115336 3.584912 3.056810 19 C 4.687078 4.146746 4.227034 4.729265 5.472922 20 H 5.678677 5.167541 5.244801 5.720944 6.388741 21 H 4.829034 4.088418 4.163652 4.865999 5.733676 22 O 3.940013 3.335206 4.284463 4.392452 4.551941 23 O 4.336446 4.192803 3.401392 3.969946 5.131070 6 7 8 9 10 6 H 0.000000 7 C 4.003538 0.000000 8 H 4.785588 1.112655 0.000000 9 H 4.727695 1.110268 1.771544 0.000000 10 C 3.501514 1.542588 2.181886 2.177558 0.000000 11 H 4.122010 2.183315 2.285669 2.906706 1.113578 12 H 4.139750 2.176664 2.866489 2.274635 1.109759 13 H 2.495698 3.540641 4.224537 4.185531 2.190422 14 H 4.302155 2.190529 2.482259 2.518279 3.540752 15 C 3.647024 3.546125 3.386148 4.651632 3.252753 16 H 3.121841 4.134696 4.202675 5.217609 3.562209 17 C 4.081197 3.261609 2.920954 4.328860 3.576519 18 H 4.124127 3.599057 3.370730 4.584530 4.182257 19 C 5.542178 3.515911 2.730845 4.408701 3.533138 20 H 6.461501 4.593094 3.740591 5.452295 4.605774 21 H 5.792347 3.108143 2.259998 3.810916 3.131750 22 O 5.207704 3.175052 2.388334 4.100957 3.712555 23 O 4.617894 3.669671 3.288121 4.677573 3.158322 11 12 13 14 15 11 H 0.000000 12 H 1.771638 0.000000 13 H 2.502403 2.498556 0.000000 14 H 4.182526 4.227449 5.018181 0.000000 15 C 2.862376 4.318889 3.500547 4.240543 0.000000 16 H 3.279865 4.556587 3.119922 4.831926 1.068089 17 C 3.376680 4.676444 4.371561 3.368668 1.344544 18 H 4.207410 5.267124 4.954895 3.012007 2.244741 19 C 2.738373 4.397018 4.720610 4.583174 2.289977 20 H 3.740428 5.433311 5.652348 5.514457 2.957282 21 H 2.304786 3.798210 4.659803 4.532484 3.037327 22 O 3.313661 4.700050 5.032146 3.530057 2.261557 23 O 2.331217 4.067835 3.668379 4.898082 1.406731 16 17 18 19 20 16 H 0.000000 17 C 2.244808 0.000000 18 H 2.899317 1.068037 0.000000 19 C 3.261513 2.289566 3.260832 0.000000 20 H 3.860561 2.956231 3.857404 1.098338 0.000000 21 H 3.943562 3.037532 3.945084 1.096798 1.862985 22 O 3.322947 1.406673 2.068842 1.457013 2.083742 23 O 2.069157 2.261240 3.322697 1.457232 2.083539 21 22 23 21 H 0.000000 22 O 2.083848 0.000000 23 O 2.084456 2.331733 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7630093 0.9198815 0.8824643 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.5010405735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000453 0.000000 0.000234 Rot= 1.000000 0.000008 -0.000043 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549201358170E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.42D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.71D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001155902 -0.000014522 0.000396029 2 6 0.001996724 -0.000026706 0.000850647 3 6 0.001745261 -0.000002968 0.000705634 4 6 0.001044397 0.000000288 0.000312649 5 1 0.000086653 -0.000000175 0.000026688 6 1 0.000070891 -0.000001497 0.000016219 7 6 0.001391523 -0.000020785 0.000505718 8 1 0.000118793 -0.000005688 -0.000020593 9 1 0.000060501 0.000010293 0.000065300 10 6 0.001232233 -0.000016542 0.000390333 11 1 0.000103312 -0.000030621 -0.000037558 12 1 0.000035055 0.000014621 0.000047909 13 1 0.000202950 -0.000008756 0.000094005 14 1 0.000242826 0.000009417 0.000112211 15 6 -0.001805284 0.000011056 -0.000764601 16 1 -0.000158345 0.000000669 -0.000070526 17 6 -0.001816164 0.000010221 -0.000787830 18 1 -0.000153064 0.000001342 -0.000069279 19 6 -0.000998887 0.000045423 -0.000008732 20 1 -0.000090928 0.000019330 0.000100890 21 1 0.000014219 -0.000009426 -0.000037558 22 8 -0.002322042 -0.000002290 -0.001000649 23 8 -0.002156528 0.000017316 -0.000826906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322042 RMS 0.000717731 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 = 0.000000094 at pt 45 Maximum DWI gradient std dev = 0.003217040 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 6.72745 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056891 -0.863172 -0.585499 2 6 0 1.436596 -1.419397 0.466415 3 6 0 1.601707 1.403325 0.195103 4 6 0 2.148686 0.589389 -0.720820 5 1 0 2.513722 -1.460672 -1.370537 6 1 0 2.679944 0.970207 -1.589650 7 6 0 0.810759 -0.622888 1.572079 8 1 0 -0.250117 -0.944396 1.669002 9 1 0 1.299297 -0.906839 2.527698 10 6 0 0.868767 0.909670 1.406284 11 1 0 -0.166573 1.317976 1.365611 12 1 0 1.332651 1.357727 2.309293 13 1 0 1.654602 2.487478 0.105886 14 1 0 1.351379 -2.499285 0.579507 15 6 0 -0.949594 0.564191 -1.289449 16 1 0 -0.430915 1.264522 -1.906980 17 6 0 -1.002346 -0.772797 -1.157469 18 1 0 -0.548176 -1.618584 -1.625548 19 6 0 -2.436414 0.112205 0.392706 20 1 0 -3.505035 0.128074 0.139644 21 1 0 -2.190375 0.208481 1.457259 22 8 0 -1.863292 -1.131623 -0.104652 23 8 0 -1.774761 1.187055 -0.335619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341893 0.000000 3 C 2.439988 2.840534 0.000000 4 C 1.461736 2.439635 1.341862 0.000000 5 H 1.087191 2.129859 3.389023 2.181314 0.000000 6 H 2.181236 3.388735 2.129678 1.087255 2.446387 7 C 2.503143 1.499530 2.574335 2.918398 3.501564 8 H 3.226710 2.125286 3.333680 3.717257 4.140549 9 H 3.204349 2.128486 3.296864 3.676007 4.120412 10 C 2.919214 2.574944 1.499286 2.503067 4.004389 11 H 3.675327 3.297259 2.122307 3.200696 4.731952 12 H 3.719776 3.334579 2.131729 3.230764 4.783246 13 H 3.444808 3.929526 1.089102 2.128451 4.301836 14 H 2.128815 1.089132 3.929478 3.444772 2.496484 15 C 3.401744 3.565331 3.068742 3.150129 4.012630 16 H 3.530237 4.040300 2.927383 2.918411 4.047881 17 C 3.113559 3.000588 3.653225 3.460522 3.589053 18 H 2.904948 2.890555 4.131429 3.600937 3.076555 19 C 4.700855 4.165507 4.244109 4.742446 5.485145 20 H 5.695913 5.188561 5.263854 5.737401 6.405482 21 H 4.833278 4.097155 4.171400 4.869966 5.736814 22 O 3.958676 3.361279 4.303723 4.408799 4.568259 23 O 4.352865 4.213036 3.424760 3.987358 5.145153 6 7 8 9 10 6 H 0.000000 7 C 4.003540 0.000000 8 H 4.782235 1.112753 0.000000 9 H 4.730966 1.110183 1.771850 0.000000 10 C 3.501378 1.542591 2.181394 2.177758 0.000000 11 H 4.117908 2.182833 2.284152 2.906720 1.113685 12 H 4.143322 2.176853 2.866164 2.275318 1.109670 13 H 2.495652 3.540645 4.224813 4.184830 2.190445 14 H 4.302057 2.190510 2.483841 2.516753 3.540826 15 C 3.664493 3.563193 3.393749 4.668196 3.269980 16 H 3.140822 4.148243 4.207095 5.232094 3.576704 17 C 4.096840 3.280282 2.929885 4.346950 3.592295 18 H 4.138102 3.614268 3.376007 4.600999 4.194258 19 C 5.553649 3.532056 2.743216 4.421785 3.547889 20 H 6.477161 4.608893 3.752815 5.464014 4.620109 21 H 5.795161 3.116274 2.266840 3.816751 3.138887 22 O 5.221484 3.196996 2.404835 4.120893 3.730140 23 O 4.632927 3.687834 3.299413 4.693912 3.177957 11 12 13 14 15 11 H 0.000000 12 H 1.771944 0.000000 13 H 2.504260 2.496996 0.000000 14 H 4.182537 4.227180 5.018372 0.000000 15 C 2.868913 4.334661 3.525312 4.262905 0.000000 16 H 3.283685 4.571193 3.145891 4.850302 1.068099 17 C 3.381683 4.691458 4.391449 3.396743 1.344522 18 H 4.209043 5.280048 4.970899 3.040758 2.244684 19 C 2.748202 4.408003 4.739262 4.604579 2.290104 20 H 3.750226 5.442668 5.673604 5.539066 2.960201 21 H 2.309795 3.802426 4.669463 4.543838 3.034877 22 O 3.322810 4.715723 5.051514 3.559870 2.261499 23 O 2.344696 4.084202 3.694125 4.919279 1.406646 16 17 18 19 20 16 H 0.000000 17 C 2.244765 0.000000 18 H 2.899182 1.068047 0.000000 19 C 3.261659 2.289721 3.261046 0.000000 20 H 3.863988 2.959312 3.861312 1.098291 0.000000 21 H 3.940689 3.034983 3.941914 1.096849 1.863037 22 O 3.322890 1.406559 2.068764 1.457032 2.083708 23 O 2.069082 2.261213 3.322655 1.457239 2.083546 21 22 23 21 H 0.000000 22 O 2.083850 0.000000 23 O 2.084408 2.331835 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7610232 0.9112790 0.8750097 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.9522397850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000468 -0.000001 0.000232 Rot= 1.000000 0.000007 -0.000043 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553383248031E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.93D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.54D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.23D-08 Max=8.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.68D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001121270 -0.000013488 0.000372446 2 6 0.001707979 -0.000022412 0.000688449 3 6 0.001498904 -0.000006014 0.000569125 4 6 0.001032352 -0.000004999 0.000307983 5 1 0.000088207 -0.000000435 0.000027381 6 1 0.000076408 -0.000001431 0.000019628 7 6 0.001252356 -0.000019411 0.000426080 8 1 0.000107342 -0.000005810 -0.000008837 9 1 0.000065060 0.000008793 0.000052530 10 6 0.001101532 -0.000017243 0.000321423 11 1 0.000092402 -0.000025882 -0.000027069 12 1 0.000039075 0.000012129 0.000038004 13 1 0.000165672 -0.000006352 0.000072184 14 1 0.000198050 0.000006506 0.000087241 15 6 -0.001571296 0.000015830 -0.000610992 16 1 -0.000136124 0.000001297 -0.000055230 17 6 -0.001584224 0.000014132 -0.000635358 18 1 -0.000133237 0.000001631 -0.000055739 19 6 -0.000950182 0.000037725 -0.000031487 20 1 -0.000083442 0.000016032 0.000084010 21 1 0.000003145 -0.000008170 -0.000036163 22 8 -0.002111937 0.000000359 -0.000874461 23 8 -0.001979311 0.000017212 -0.000731147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111937 RMS 0.000638267 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 = 0.000000087 at pt 45 Maximum DWI gradient std dev = 0.003039949 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 6.98621 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.065694 -0.863254 -0.582666 2 6 0 1.449206 -1.419550 0.471359 3 6 0 1.612815 1.403256 0.199172 4 6 0 2.156855 0.589323 -0.718414 5 1 0 2.522166 -1.460742 -1.367947 6 1 0 2.687444 0.970088 -1.587692 7 6 0 0.820231 -0.623020 1.575169 8 1 0 -0.240916 -0.944974 1.668405 9 1 0 1.305782 -0.906093 2.532495 10 6 0 0.877063 0.909499 1.408567 11 1 0 -0.158956 1.315816 1.363217 12 1 0 1.336671 1.358980 2.312967 13 1 0 1.668885 2.487391 0.111857 14 1 0 1.368331 -2.499502 0.586882 15 6 0 -0.961305 0.564322 -1.293794 16 1 0 -0.442752 1.264645 -1.911457 17 6 0 -1.014165 -0.772665 -1.162013 18 1 0 -0.559780 -1.618357 -1.630079 19 6 0 -2.443806 0.112483 0.392362 20 1 0 -3.514058 0.129514 0.146588 21 1 0 -2.190343 0.207905 1.455298 22 8 0 -1.875301 -1.131651 -0.109554 23 8 0 -1.786061 1.187182 -0.339733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341824 0.000000 3 C 2.439967 2.840614 0.000000 4 C 1.461752 2.439651 1.341802 0.000000 5 H 1.087210 2.129786 3.388992 2.181309 0.000000 6 H 2.181237 3.388701 2.129635 1.087267 2.446331 7 C 2.503027 1.499489 2.574364 2.918367 3.501471 8 H 3.224042 2.124772 3.333039 3.714873 4.137641 9 H 3.206794 2.128964 3.297235 3.678179 4.123187 10 C 2.918990 2.574913 1.499254 2.502884 4.004177 11 H 3.672040 3.296031 2.121749 3.197493 4.728313 12 H 3.722162 3.335328 2.132216 3.233319 4.785955 13 H 3.444800 3.929592 1.089090 2.128410 4.301821 14 H 2.128724 1.089120 3.929582 3.444765 2.496341 15 C 3.421462 3.586374 3.091739 3.170900 4.030006 16 H 3.547668 4.057366 2.949461 2.938940 4.063727 17 C 3.135185 3.025652 3.672667 3.479535 3.608532 18 H 2.925811 2.914034 4.146863 3.617331 3.097087 19 C 4.715755 4.184366 4.261408 4.756815 5.498601 20 H 5.714108 5.209517 5.282993 5.754903 6.423296 21 H 4.838857 4.106466 4.179800 4.875309 5.741328 22 O 3.978356 3.387136 4.322964 4.426143 4.585801 23 O 4.370278 4.233188 3.448111 4.005924 5.160382 6 7 8 9 10 6 H 0.000000 7 C 4.003519 0.000000 8 H 4.779636 1.112825 0.000000 9 H 4.733390 1.110118 1.772128 0.000000 10 C 3.501245 1.542595 2.180932 2.177932 0.000000 11 H 4.114533 2.182387 2.282768 2.906810 1.113771 12 H 4.146199 2.177012 2.865737 2.275896 1.109601 13 H 2.495624 3.540643 4.225081 4.184144 2.190475 14 H 4.301963 2.190505 2.485141 2.515607 3.540876 15 C 3.682986 3.579748 3.401699 4.684259 3.286563 16 H 3.160651 4.161125 4.211717 5.245777 3.590348 17 C 4.113429 3.298419 2.939196 4.364556 3.607534 18 H 4.152867 3.628876 3.381584 4.616780 4.205703 19 C 5.566492 3.548793 2.756669 4.435885 3.563156 20 H 6.494068 4.625279 3.766153 5.476850 4.634966 21 H 5.799441 3.125437 2.274821 3.824164 3.146967 22 O 5.236491 3.219143 2.422229 4.141326 3.747864 23 O 4.649385 3.706270 3.311522 4.710731 3.197795 11 12 13 14 15 11 H 0.000000 12 H 1.772227 0.000000 13 H 2.505891 2.495709 0.000000 14 H 4.182339 4.227087 5.018475 0.000000 15 C 2.875450 4.349816 3.548513 4.283826 0.000000 16 H 3.287346 4.584867 3.169845 4.867291 1.068109 17 C 3.386728 4.705936 4.410155 3.422995 1.344505 18 H 4.210683 5.292322 4.985825 3.067401 2.244637 19 C 2.758824 4.419784 4.757426 4.625225 2.290217 20 H 3.760879 5.452922 5.694180 5.562671 2.963158 21 H 2.315703 3.807939 4.679159 4.555037 3.032338 22 O 3.332415 4.731661 5.070280 3.588480 2.261446 23 O 2.358826 4.100950 3.719023 4.939681 1.406560 16 17 18 19 20 16 H 0.000000 17 C 2.244729 0.000000 18 H 2.899064 1.068057 0.000000 19 C 3.261790 2.289857 3.261232 0.000000 20 H 3.867427 2.962402 3.865146 1.098241 0.000000 21 H 3.937742 3.032364 3.938721 1.096897 1.863086 22 O 3.322843 1.406448 2.068689 1.457048 2.083667 23 O 2.069008 2.261187 3.322620 1.457247 2.083541 21 22 23 21 H 0.000000 22 O 2.083848 0.000000 23 O 2.084362 2.331937 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7594311 0.9026843 0.8674501 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.4043761692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000476 -0.000001 0.000224 Rot= 1.000000 0.000007 -0.000041 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557083258763E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.70D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.46D-07 Max=4.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.04D-08 Max=8.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.66D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001077683 -0.000012786 0.000345325 2 6 0.001462501 -0.000020028 0.000552764 3 6 0.001291221 -0.000007791 0.000455741 4 6 0.001009103 -0.000008855 0.000297284 5 1 0.000088276 -0.000000632 0.000027342 6 1 0.000080040 -0.000001376 0.000021978 7 6 0.001117071 -0.000018094 0.000351081 8 1 0.000096154 -0.000006047 -0.000001165 9 1 0.000065916 0.000007806 0.000041729 10 6 0.000972523 -0.000017625 0.000254078 11 1 0.000081697 -0.000022183 -0.000020951 12 1 0.000039015 0.000010235 0.000029483 13 1 0.000135750 -0.000004456 0.000054941 14 1 0.000161482 0.000003999 0.000067136 15 6 -0.001365152 0.000019537 -0.000479640 16 1 -0.000116642 0.000001793 -0.000042151 17 6 -0.001378788 0.000017227 -0.000504175 18 1 -0.000115371 0.000001875 -0.000043809 19 6 -0.000905054 0.000031054 -0.000051985 20 1 -0.000077264 0.000013103 0.000067488 21 1 -0.000007721 -0.000006990 -0.000033700 22 8 -0.001909686 0.000003197 -0.000754512 23 8 -0.001802752 0.000017038 -0.000634282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909686 RMS 0.000566789 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 = 0.000000080 at pt 45 Maximum DWI gradient std dev = 0.002887391 at pt 71 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 7.24498 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075201 -0.863356 -0.579693 2 6 0 1.461433 -1.419708 0.475813 3 6 0 1.623665 1.403162 0.202829 4 6 0 2.165826 0.589232 -0.715796 5 1 0 2.531627 -1.460832 -1.365035 6 1 0 2.696195 0.969955 -1.585243 7 6 0 0.829739 -0.623166 1.578014 8 1 0 -0.231559 -0.945618 1.668349 9 1 0 1.312981 -0.905310 2.536729 10 6 0 0.885291 0.909312 1.410554 11 1 0 -0.151368 1.313677 1.360968 12 1 0 1.340979 1.360186 2.316178 13 1 0 1.682169 2.487274 0.116976 14 1 0 1.383999 -2.499696 0.593246 15 6 0 -0.972795 0.564500 -1.297605 16 1 0 -0.454196 1.264835 -1.915234 17 6 0 -1.025781 -0.772490 -1.166049 18 1 0 -0.571103 -1.618086 -1.634030 19 6 0 -2.451770 0.112742 0.391801 20 1 0 -3.523473 0.130840 0.152745 21 1 0 -2.191472 0.207356 1.453199 22 8 0 -1.887545 -1.131658 -0.114305 23 8 0 -1.797655 1.187320 -0.343732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341764 0.000000 3 C 2.439945 2.840675 0.000000 4 C 1.461763 2.439660 1.341750 0.000000 5 H 1.087228 2.129725 3.388961 2.181304 0.000000 6 H 2.181237 3.388669 2.129599 1.087281 2.446283 7 C 2.502912 1.499454 2.574385 2.918322 3.501378 8 H 3.222050 2.124412 3.332623 3.713135 4.135464 9 H 3.208555 2.129323 3.297371 3.679663 4.125223 10 C 2.918787 2.574881 1.499227 2.502715 4.003985 11 H 3.669230 3.294848 2.121328 3.194864 4.725194 12 H 3.724151 3.336055 2.132605 3.235369 4.788228 13 H 3.444785 3.929631 1.089079 2.128379 4.301800 14 H 2.128651 1.089110 3.929652 3.444753 2.496228 15 C 3.441577 3.606599 3.113881 3.192186 4.048146 16 H 3.565209 4.073513 2.970324 2.959662 4.080088 17 C 3.157239 3.049727 3.691456 3.499052 3.628851 18 H 2.946891 2.936323 4.161610 3.634031 3.118336 19 C 4.731811 4.203405 4.279026 4.772421 5.513334 20 H 5.733241 5.230475 5.302296 5.773440 6.442151 21 H 4.845986 4.116593 4.189111 4.882255 5.747431 22 O 3.998990 3.412750 4.342174 4.444442 4.604536 23 O 4.388618 4.253223 3.471419 4.025584 5.176723 6 7 8 9 10 6 H 0.000000 7 C 4.003485 0.000000 8 H 4.777764 1.112874 0.000000 9 H 4.735034 1.110073 1.772375 0.000000 10 C 3.501121 1.542601 2.180500 2.178082 0.000000 11 H 4.111802 2.181981 2.281519 2.906998 1.113837 12 H 4.148491 2.177140 2.865187 2.276378 1.109547 13 H 2.495607 3.540637 4.225384 4.183435 2.190508 14 H 4.301878 2.190510 2.486168 2.514803 3.540908 15 C 3.702515 3.595673 3.409805 4.699705 3.302348 16 H 3.181322 4.173226 4.216365 5.258556 3.602982 17 C 4.130974 3.315891 2.948656 4.381554 3.622090 18 H 4.168402 3.642725 3.387212 4.631744 4.216433 19 C 5.580776 3.566085 2.771107 4.450898 3.578877 20 H 6.512219 4.642238 3.780545 5.490745 4.650302 21 H 5.805427 3.135771 2.284053 3.833178 3.156111 22 O 5.252724 3.241317 2.440237 4.162041 3.765551 23 O 4.667257 3.724804 3.324237 4.727813 3.217609 11 12 13 14 15 11 H 0.000000 12 H 1.772481 0.000000 13 H 2.507330 2.494640 0.000000 14 H 4.181933 4.227178 5.018526 0.000000 15 C 2.881669 4.364183 3.570285 4.303382 0.000000 16 H 3.290530 4.597455 3.191910 4.882942 1.068119 17 C 3.391535 4.719721 4.427777 3.447520 1.344492 18 H 4.212057 5.303801 4.999724 3.091993 2.244598 19 C 2.770087 4.432188 4.775289 4.645270 2.290316 20 H 3.772267 5.463939 5.714261 5.585432 2.966064 21 H 2.322602 3.814703 4.689202 4.566360 3.029794 22 O 3.342216 4.747621 5.088518 3.615958 2.261398 23 O 2.373232 4.117770 3.743169 4.959329 1.406476 16 17 18 19 20 16 H 0.000000 17 C 2.244701 0.000000 18 H 2.898962 1.068068 0.000000 19 C 3.261906 2.289973 3.261389 0.000000 20 H 3.870781 2.965416 3.868824 1.098191 0.000000 21 H 3.934810 3.029752 3.935583 1.096938 1.863133 22 O 3.322802 1.406344 2.068621 1.457060 2.083622 23 O 2.068940 2.261162 3.322590 1.457255 2.083527 21 22 23 21 H 0.000000 22 O 2.083843 0.000000 23 O 2.084318 2.332033 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7582557 0.8941237 0.8598078 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.8593552938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000479 -0.000002 0.000212 Rot= 1.000000 0.000007 -0.000037 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560356416923E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.66D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.88D-06 Max=2.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=8.86D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.63D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001026398 -0.000012389 0.000316009 2 6 0.001255380 -0.000018640 0.000440175 3 6 0.001117852 -0.000008941 0.000362716 4 6 0.000976351 -0.000011373 0.000282241 5 1 0.000086967 -0.000000764 0.000026687 6 1 0.000081940 -0.000001329 0.000023484 7 6 0.000987807 -0.000016832 0.000281417 8 1 0.000085464 -0.000006328 0.000003166 9 1 0.000063907 0.000007224 0.000032624 10 6 0.000847696 -0.000017702 0.000189497 11 1 0.000071471 -0.000019431 -0.000018394 12 1 0.000035765 0.000008834 0.000022122 13 1 0.000112193 -0.000003112 0.000041620 14 1 0.000132043 0.000002064 0.000051171 15 6 -0.001183436 0.000022338 -0.000367311 16 1 -0.000099571 0.000002171 -0.000030978 17 6 -0.001197027 0.000019571 -0.000391414 18 1 -0.000099353 0.000002082 -0.000033363 19 6 -0.000862826 0.000025250 -0.000069974 20 1 -0.000072295 0.000010535 0.000051787 21 1 -0.000017914 -0.000005884 -0.000030372 22 8 -0.001717954 0.000005784 -0.000642898 23 8 -0.001630857 0.000016873 -0.000540013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717954 RMS 0.000502717 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 = 0.000000073 at pt 45 Maximum DWI gradient std dev = 0.002721399 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 7.50374 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085380 -0.863479 -0.576620 2 6 0 1.473322 -1.419876 0.479790 3 6 0 1.634321 1.403045 0.206096 4 6 0 2.175585 0.589118 -0.712996 5 1 0 2.542075 -1.460944 -1.361838 6 1 0 2.706213 0.969807 -1.582316 7 6 0 0.839202 -0.623327 1.580552 8 1 0 -0.222139 -0.946354 1.668642 9 1 0 1.320696 -0.904461 2.540410 10 6 0 0.893345 0.909105 1.412161 11 1 0 -0.143930 1.311518 1.358570 12 1 0 1.345270 1.361385 2.318922 13 1 0 1.694660 2.487135 0.121352 14 1 0 1.398539 -2.499882 0.598682 15 6 0 -0.984039 0.564727 -1.300851 16 1 0 -0.465208 1.265095 -1.918267 17 6 0 -1.037163 -0.772272 -1.169541 18 1 0 -0.582088 -1.617768 -1.637341 19 6 0 -2.460353 0.112977 0.390999 20 1 0 -3.533306 0.132042 0.157922 21 1 0 -2.193977 0.206836 1.450991 22 8 0 -1.899970 -1.131643 -0.118853 23 8 0 -1.809478 1.187471 -0.347543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341714 0.000000 3 C 2.439925 2.840724 0.000000 4 C 1.461770 2.439665 1.341706 0.000000 5 H 1.087245 2.129675 3.388934 2.181299 0.000000 6 H 2.181237 3.388641 2.129570 1.087294 2.446243 7 C 2.502803 1.499425 2.574398 2.918270 3.501291 8 H 3.220670 2.124189 3.332441 3.712001 4.133944 9 H 3.209719 2.129578 3.297266 3.680524 4.126619 10 C 2.918605 2.574848 1.499204 2.502563 4.003813 11 H 3.666797 3.293671 2.121025 3.192709 4.722477 12 H 3.725849 3.336798 2.132913 3.237027 4.790186 13 H 3.444770 3.929657 1.089069 2.128354 4.301778 14 H 2.128591 1.089101 3.929702 3.444738 2.496138 15 C 3.462025 3.626010 3.135199 3.213936 4.067006 16 H 3.582784 4.088721 2.989978 2.980505 4.096907 17 C 3.179646 3.072819 3.709610 3.519028 3.649957 18 H 2.968074 2.957383 4.175649 3.650961 3.140205 19 C 4.749047 4.222715 4.297071 4.789304 5.529372 20 H 5.753282 5.251511 5.321855 5.793000 6.462007 21 H 4.854861 4.127772 4.199588 4.891016 5.755318 22 O 4.020507 3.438102 4.361358 4.463650 4.624415 23 O 4.407811 4.273115 3.494673 4.046271 5.194123 6 7 8 9 10 6 H 0.000000 7 C 4.003441 0.000000 8 H 4.776573 1.112902 0.000000 9 H 4.735969 1.110045 1.772589 0.000000 10 C 3.501009 1.542607 2.180096 2.178209 0.000000 11 H 4.109610 2.181616 2.280405 2.907308 1.113889 12 H 4.150320 2.177241 2.864489 2.276778 1.109508 13 H 2.495597 3.540627 4.225763 4.182656 2.190541 14 H 4.301803 2.190522 2.486938 2.514306 3.540927 15 C 3.723073 3.610839 3.417857 4.714403 3.317167 16 H 3.202807 4.184418 4.220842 5.270315 3.614436 17 C 4.149468 3.332558 2.958015 4.397807 3.635805 18 H 4.184674 3.655655 3.392622 4.645750 4.226282 19 C 5.596565 3.583886 2.786424 4.466707 3.594980 20 H 6.531607 4.659752 3.795925 5.505626 4.666068 21 H 5.813341 3.147400 2.294638 3.843792 3.166425 22 O 5.270175 3.263346 2.458574 4.182819 3.783023 23 O 4.686525 3.743267 3.337343 4.744939 3.237175 11 12 13 14 15 11 H 0.000000 12 H 1.772704 0.000000 13 H 2.508624 2.493732 0.000000 14 H 4.181317 4.227464 5.018552 0.000000 15 C 2.887212 4.377567 3.590784 4.321658 0.000000 16 H 3.292876 4.608782 3.212235 4.897309 1.068130 17 C 3.395790 4.732637 4.444434 3.470431 1.344482 18 H 4.212859 5.314328 5.012665 3.114612 2.244566 19 C 2.781817 4.445017 4.793064 4.664892 2.290401 20 H 3.784256 5.475556 5.734059 5.607530 2.968839 21 H 2.330570 3.822637 4.699914 4.578092 3.027320 22 O 3.351938 4.763351 5.106330 3.642403 2.261354 23 O 2.387522 4.134334 3.766692 4.978282 1.406398 16 17 18 19 20 16 H 0.000000 17 C 2.244680 0.000000 18 H 2.898876 1.068079 0.000000 19 C 3.262007 2.290071 3.261522 0.000000 20 H 3.873965 2.968278 3.872273 1.098143 0.000000 21 H 3.931978 3.027220 3.932577 1.096972 1.863176 22 O 3.322768 1.406247 2.068560 1.457071 2.083576 23 O 2.068880 2.261138 3.322565 1.457264 2.083509 21 22 23 21 H 0.000000 22 O 2.083836 0.000000 23 O 2.084277 2.332119 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7575220 0.8856231 0.8521052 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.3191908976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000477 -0.000003 0.000195 Rot= 1.000000 0.000007 -0.000030 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.563252258614E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.62D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=8.69D-08 Max=8.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.61D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000969266 -0.000012218 0.000285712 2 6 0.001081291 -0.000017631 0.000347227 3 6 0.000974011 -0.000009826 0.000287114 4 6 0.000936297 -0.000012720 0.000264492 5 1 0.000084479 -0.000000838 0.000025604 6 1 0.000082376 -0.000001298 0.000024377 7 6 0.000866354 -0.000015579 0.000217657 8 1 0.000075433 -0.000006614 0.000004946 9 1 0.000059873 0.000006942 0.000024969 10 6 0.000729109 -0.000017468 0.000128702 11 1 0.000061930 -0.000017511 -0.000018547 12 1 0.000030219 0.000007817 0.000015722 13 1 0.000093946 -0.000002265 0.000031542 14 1 0.000108578 0.000000699 0.000038624 15 6 -0.001023184 0.000024363 -0.000271231 16 1 -0.000084602 0.000002439 -0.000021417 17 6 -0.001036318 0.000021266 -0.000294628 18 1 -0.000085060 0.000002258 -0.000024255 19 6 -0.000822747 0.000020217 -0.000085202 20 1 -0.000068324 0.000008318 0.000037312 21 1 -0.000027058 -0.000004873 -0.000026461 22 8 -0.001538915 0.000007818 -0.000541080 23 8 -0.001466952 0.000016703 -0.000451182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538915 RMS 0.000445538 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 = 0.000000066 at pt 45 Maximum DWI gradient std dev = 0.002513311 at pt 47 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 7.76250 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.096190 -0.863622 -0.573487 2 6 0 1.484916 -1.420058 0.483301 3 6 0 1.644852 1.402907 0.208998 4 6 0 2.186114 0.588980 -0.710040 5 1 0 2.553465 -1.461078 -1.358399 6 1 0 2.717507 0.969643 -1.578923 7 6 0 0.848541 -0.623500 1.582723 8 1 0 -0.212745 -0.947206 1.669091 9 1 0 1.328729 -0.903517 2.543544 10 6 0 0.901118 0.908879 1.413304 11 1 0 -0.136762 1.309291 1.355714 12 1 0 1.349229 1.362622 2.321190 13 1 0 1.706572 2.486976 0.125099 14 1 0 1.412110 -2.500072 0.603271 15 6 0 -0.995002 0.565004 -1.303492 16 1 0 -0.475740 1.265424 -1.920504 17 6 0 -1.048276 -0.772009 -1.172451 18 1 0 -0.592669 -1.617401 -1.639951 19 6 0 -2.469598 0.113188 0.389938 20 1 0 -3.543582 0.133106 0.161952 21 1 0 -2.198041 0.206346 1.448705 22 8 0 -1.912528 -1.131602 -0.123147 23 8 0 -1.821469 1.187635 -0.351104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341670 0.000000 3 C 2.439907 2.840766 0.000000 4 C 1.461776 2.439668 1.341668 0.000000 5 H 1.087262 2.129633 3.388911 2.181296 0.000000 6 H 2.181237 3.388616 2.129547 1.087308 2.446210 7 C 2.502704 1.499402 2.574403 2.918214 3.501213 8 H 3.219833 2.124085 3.332502 3.711423 4.132998 9 H 3.210369 2.129744 3.296912 3.680825 4.127470 10 C 2.918441 2.574815 1.499185 2.502427 4.003658 11 H 3.664620 3.292459 2.120818 3.190915 4.720028 12 H 3.727368 3.337597 2.133160 3.238404 4.791956 13 H 3.444755 3.929676 1.089061 2.128334 4.301758 14 H 2.128542 1.089093 3.929741 3.444723 2.496067 15 C 3.482722 3.644598 3.155715 3.236087 4.086519 16 H 3.600295 4.102958 3.008420 3.001377 4.114105 17 C 3.202315 3.094922 3.727144 3.539406 3.671774 18 H 2.989230 2.977164 4.188958 3.668036 3.162573 19 C 4.767470 4.242374 4.315647 4.807492 5.546724 20 H 5.774199 5.272701 5.341766 5.813572 6.482814 21 H 4.865647 4.140213 4.211468 4.901776 5.765149 22 O 4.042826 3.463179 4.380526 4.483717 4.645373 23 O 4.427772 4.292840 3.517873 4.067916 5.212520 6 7 8 9 10 6 H 0.000000 7 C 4.003391 0.000000 8 H 4.776011 1.112912 0.000000 9 H 4.736261 1.110030 1.772771 0.000000 10 C 3.500912 1.542612 2.179718 2.178319 0.000000 11 H 4.107835 2.181292 2.279420 2.907769 1.113930 12 H 4.151807 2.177315 2.863616 2.277113 1.109479 13 H 2.495592 3.540613 4.226262 4.181756 2.190575 14 H 4.301738 2.190539 2.487472 2.514081 3.540934 15 C 3.744639 3.625111 3.425632 4.728210 3.330841 16 H 3.225057 4.194562 4.224937 5.280922 3.624519 17 C 4.168895 3.348277 2.967014 4.413170 3.648514 18 H 4.201641 3.667500 3.397538 4.658651 4.235075 19 C 5.613910 3.602151 2.802508 4.483190 3.611388 20 H 6.552227 4.677798 3.812220 5.521411 4.682208 21 H 5.823381 3.160423 2.306654 3.855979 3.177986 22 O 5.288832 3.285067 2.476970 4.203452 3.800112 23 O 4.707161 3.761495 3.350630 4.761895 3.256274 11 12 13 14 15 11 H 0.000000 12 H 1.772895 0.000000 13 H 2.509828 2.492927 0.000000 14 H 4.180481 4.227955 5.018566 0.000000 15 C 2.891698 4.389753 3.610174 4.338736 0.000000 16 H 3.294000 4.618650 3.230970 4.910436 1.068142 17 C 3.399160 4.744493 4.460248 3.491832 1.344475 18 H 4.212764 5.323734 5.024721 3.135330 2.244541 19 C 2.793834 4.458055 4.810967 4.684260 2.290474 20 H 3.796696 5.487588 5.753798 5.629145 2.971417 21 H 2.339660 3.831622 4.711604 4.590496 3.024984 22 O 3.361299 4.778598 5.123829 3.667917 2.261314 23 O 2.401304 4.150313 3.789740 4.996603 1.406328 16 17 18 19 20 16 H 0.000000 17 C 2.244664 0.000000 18 H 2.898804 1.068092 0.000000 19 C 3.262095 2.290151 3.261633 0.000000 20 H 3.876910 2.970929 3.875437 1.098097 0.000000 21 H 3.929318 3.024831 3.929767 1.097000 1.863217 22 O 3.322738 1.406158 2.068507 1.457081 2.083532 23 O 2.068829 2.261116 3.322544 1.457275 2.083491 21 22 23 21 H 0.000000 22 O 2.083828 0.000000 23 O 2.084238 2.332191 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7572577 0.8772090 0.8443658 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.7860326095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000468 -0.000004 0.000174 Rot= 1.000000 0.000008 -0.000022 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565815664750E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.59D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=8.52D-08 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.58D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908479 -0.000012185 0.000255603 2 6 0.000934860 -0.000016645 0.000270582 3 6 0.000854817 -0.000010625 0.000226093 4 6 0.000891414 -0.000013102 0.000245508 5 1 0.000081071 -0.000000859 0.000024224 6 1 0.000081643 -0.000001292 0.000024886 7 6 0.000754066 -0.000014262 0.000160221 8 1 0.000066157 -0.000006870 0.000004948 9 1 0.000054603 0.000006885 0.000018550 10 6 0.000618370 -0.000016914 0.000072500 11 1 0.000053255 -0.000016296 -0.000020602 12 1 0.000023176 0.000007072 0.000010069 13 1 0.000079956 -0.000001796 0.000024051 14 1 0.000089922 -0.000000171 0.000028804 15 6 -0.000881834 0.000025711 -0.000189044 16 1 -0.000071476 0.000002605 -0.000013220 17 6 -0.000894420 0.000022379 -0.000211687 18 1 -0.000072349 0.000002411 -0.000016331 19 6 -0.000784080 0.000015844 -0.000097462 20 1 -0.000065054 0.000006428 0.000024388 21 1 -0.000034886 -0.000003972 -0.000022300 22 8 -0.001374127 0.000009188 -0.000450015 23 8 -0.001313562 0.000016465 -0.000369766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374127 RMS 0.000394796 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 = 0.000000059 at pt 45 Maximum DWI gradient std dev = 0.002277487 at pt 47 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 8.02126 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.107582 -0.863786 -0.570332 2 6 0 1.496248 -1.420255 0.486357 3 6 0 1.655322 1.402748 0.211559 4 6 0 2.197392 0.588821 -0.706956 5 1 0 2.565737 -1.461231 -1.354761 6 1 0 2.730083 0.969461 -1.575071 7 6 0 0.857681 -0.623682 1.584469 8 1 0 -0.203461 -0.948195 1.669521 9 1 0 1.336900 -0.902445 2.546135 10 6 0 0.908503 0.908633 1.413897 11 1 0 -0.129982 1.306945 1.352094 12 1 0 1.352541 1.363943 2.322973 13 1 0 1.718116 2.486800 0.128330 14 1 0 1.424850 -2.500271 0.607086 15 6 0 -1.005643 0.565329 -1.305484 16 1 0 -0.485729 1.265826 -1.921884 17 6 0 -1.059077 -0.771701 -1.174737 18 1 0 -0.602777 -1.616980 -1.641792 19 6 0 -2.479533 0.113372 0.388607 20 1 0 -3.554320 0.134026 0.164700 21 1 0 -2.203811 0.205884 1.446375 22 8 0 -1.925175 -1.131537 -0.127147 23 8 0 -1.833569 1.187811 -0.354358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341633 0.000000 3 C 2.439891 2.840803 0.000000 4 C 1.461780 2.439669 1.341636 0.000000 5 H 1.087279 2.129601 3.388892 2.181294 0.000000 6 H 2.181239 3.388595 2.129530 1.087322 2.446183 7 C 2.502613 1.499383 2.574400 2.918154 3.501146 8 H 3.219470 2.124083 3.332816 3.711356 4.132547 9 H 3.210578 2.129837 3.296293 3.680614 4.127865 10 C 2.918292 2.574780 1.499169 2.502306 4.003517 11 H 3.662579 3.291161 2.120686 3.189366 4.717707 12 H 3.728817 3.338498 2.133366 3.239607 4.793660 13 H 3.444741 3.929692 1.089054 2.128317 4.301740 14 H 2.128502 1.089086 3.929773 3.444709 2.496010 15 C 3.503568 3.662335 3.175441 3.258561 4.106596 16 H 3.617624 4.116173 3.025629 3.022173 4.131576 17 C 3.225137 3.116013 3.744062 3.560116 3.694203 18 H 3.010211 2.995600 4.201509 3.685163 3.185298 19 C 4.787068 4.262440 4.334843 4.827001 5.565380 20 H 5.795950 5.294099 5.362110 5.835136 6.504514 21 H 4.878464 4.154082 4.224946 4.914679 5.777043 22 O 4.065861 3.487961 4.399690 4.504594 4.667335 23 O 4.448411 4.312364 3.541020 4.090448 5.231838 6 7 8 9 10 6 H 0.000000 7 C 4.003335 0.000000 8 H 4.776030 1.112908 0.000000 9 H 4.735961 1.110027 1.772924 0.000000 10 C 3.500827 1.542617 2.179362 2.178414 0.000000 11 H 4.106356 2.181008 2.278556 2.908415 1.113967 12 H 4.153069 2.177367 2.862538 2.277402 1.109457 13 H 2.495590 3.540591 4.226928 4.180680 2.190609 14 H 4.301684 2.190559 2.487792 2.514100 3.540930 15 C 3.767180 3.638345 3.432916 4.740975 3.343179 16 H 3.248009 4.203511 4.228446 5.290233 3.633030 17 C 4.189229 3.362899 2.975404 4.427492 3.660043 18 H 4.219251 3.678089 3.401694 4.670294 4.242632 19 C 5.632852 3.620819 2.819250 4.500220 3.628009 20 H 6.574076 4.696341 3.829353 5.538008 4.698648 21 H 5.835709 3.174899 2.320149 3.869691 3.190832 22 O 5.308681 3.306332 2.495181 4.223748 3.816652 23 O 4.729137 3.779336 3.363905 4.778483 3.274694 11 12 13 14 15 11 H 0.000000 12 H 1.773056 0.000000 13 H 2.511000 2.492169 0.000000 14 H 4.179406 4.228670 5.018575 0.000000 15 C 2.894736 4.400513 3.628600 4.354668 0.000000 16 H 3.293505 4.626842 3.248244 4.922346 1.068154 17 C 3.401302 4.755086 4.475333 3.511800 1.344470 18 H 4.211440 5.331841 5.035959 3.154192 2.244522 19 C 2.805943 4.471072 4.829199 4.703517 2.290538 20 H 3.809427 5.499829 5.773686 5.650430 2.973755 21 H 2.349892 3.841506 4.724546 4.603789 3.022836 22 O 3.370024 4.793112 5.141128 3.692587 2.261277 23 O 2.414204 4.165383 3.812457 5.014342 1.406267 16 17 18 19 20 16 H 0.000000 17 C 2.244653 0.000000 18 H 2.898744 1.068105 0.000000 19 C 3.262172 2.290217 3.261725 0.000000 20 H 3.879568 2.973327 3.878279 1.098056 0.000000 21 H 3.926888 3.022634 3.927203 1.097020 1.863257 22 O 3.322714 1.406077 2.068464 1.457091 2.083492 23 O 2.068791 2.261094 3.322527 1.457287 2.083475 21 22 23 21 H 0.000000 22 O 2.083819 0.000000 23 O 2.084202 2.332250 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7574919 0.8689095 0.8366148 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.2622075719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000456 -0.000006 0.000148 Rot= 1.000000 0.000008 -0.000013 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568087556781E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.56D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=8.36D-08 Max=7.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.56D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846163 -0.000012202 0.000226630 2 6 0.000811090 -0.000015488 0.000207234 3 6 0.000755735 -0.000011401 0.000177083 4 6 0.000844074 -0.000012726 0.000226546 5 1 0.000077006 -0.000000837 0.000022680 6 1 0.000080026 -0.000001324 0.000025213 7 6 0.000651858 -0.000012781 0.000109353 8 1 0.000057706 -0.000007075 0.000003865 9 1 0.000048775 0.000006991 0.000013174 10 6 0.000516615 -0.000016005 0.000021453 11 1 0.000045622 -0.000015666 -0.000023832 12 1 0.000015310 0.000006482 0.000004938 13 1 0.000069244 -0.000001578 0.000018557 14 1 0.000075003 -0.000000662 0.000021093 15 6 -0.000757298 0.000026457 -0.000118856 16 1 -0.000059975 0.000002673 -0.000006173 17 6 -0.000769374 0.000022972 -0.000140762 18 1 -0.000061101 0.000002548 -0.000009455 19 6 -0.000746184 0.000012041 -0.000106654 20 1 -0.000062150 0.000004850 0.000013231 21 1 -0.000041244 -0.000003207 -0.000018238 22 8 -0.001224512 0.000009895 -0.000370124 23 8 -0.001172388 0.000016041 -0.000296957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224512 RMS 0.000350064 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 = 0.000000052 at pt 45 Maximum DWI gradient std dev = 0.002113403 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 8.28001 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119497 -0.863969 -0.567196 2 6 0 1.507331 -1.420465 0.488957 3 6 0 1.665784 1.402570 0.213801 4 6 0 2.209396 0.588642 -0.703762 5 1 0 2.578818 -1.461405 -1.350971 6 1 0 2.743947 0.969261 -1.570760 7 6 0 0.866548 -0.623870 1.585741 8 1 0 -0.194364 -0.949342 1.669789 9 1 0 1.345060 -0.901212 2.548176 10 6 0 0.915394 0.908366 1.413860 11 1 0 -0.123702 1.304429 1.347421 12 1 0 1.354906 1.365394 2.324250 13 1 0 1.729476 2.486607 0.131148 14 1 0 1.436860 -2.500482 0.610177 15 6 0 -1.015906 0.565702 -1.306783 16 1 0 -0.495103 1.266297 -1.922341 17 6 0 -1.069514 -0.771348 -1.176354 18 1 0 -0.612331 -1.616505 -1.642799 19 6 0 -2.490169 0.113525 0.387002 20 1 0 -3.565524 0.134797 0.166077 21 1 0 -2.211376 0.205445 1.444031 22 8 0 -1.937867 -1.131449 -0.130822 23 8 0 -1.845725 1.187998 -0.357260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341601 0.000000 3 C 2.439879 2.840835 0.000000 4 C 1.461783 2.439669 1.341609 0.000000 5 H 1.087295 2.129576 3.388878 2.181294 0.000000 6 H 2.181241 3.388576 2.129519 1.087337 2.446163 7 C 2.502532 1.499368 2.574385 2.918091 3.501088 8 H 3.219525 2.124168 3.333398 3.711766 4.132523 9 H 3.210402 2.129869 3.295389 3.679925 4.127872 10 C 2.918153 2.574741 1.499154 2.502197 4.003384 11 H 3.660553 3.289724 2.120610 3.187954 4.715376 12 H 3.730297 3.339543 2.133548 3.240734 4.795415 13 H 3.444728 3.929706 1.089047 2.128301 4.301727 14 H 2.128468 1.089080 3.929800 3.444696 2.495967 15 C 3.524443 3.679167 3.194367 3.281270 4.127125 16 H 3.634636 4.128292 3.041562 3.042772 4.149194 17 C 3.247990 3.136039 3.760359 3.581084 3.717122 18 H 3.030860 3.012604 4.213262 3.702243 3.208216 19 C 4.807807 4.282935 4.354719 4.847825 5.585301 20 H 5.818478 5.315727 5.382946 5.857670 6.527039 21 H 4.893377 4.169477 4.240158 4.929815 5.791061 22 O 4.089519 3.512413 4.418859 4.526231 4.690211 23 O 4.469633 4.331645 3.564105 4.113793 5.251988 6 7 8 9 10 6 H 0.000000 7 C 4.003273 0.000000 8 H 4.776596 1.112893 0.000000 9 H 4.735102 1.110033 1.773050 0.000000 10 C 3.500753 1.542620 2.179024 2.178500 0.000000 11 H 4.105062 2.180763 2.277806 2.909283 1.114002 12 H 4.154210 2.177398 2.861217 2.277662 1.109440 13 H 2.495592 3.540558 4.227804 4.179368 2.190644 14 H 4.301637 2.190583 2.487912 2.514345 3.540914 15 C 3.790652 3.650398 3.439516 4.752548 3.353988 16 H 3.271587 4.211112 4.231182 5.298096 3.639760 17 C 4.210435 3.376278 2.982968 4.440625 3.670219 18 H 4.237449 3.687259 3.404856 4.680523 4.248774 19 C 5.653414 3.639818 2.836538 4.517671 3.644732 20 H 6.597148 4.715324 3.847236 5.555317 4.715294 21 H 5.850437 3.190840 2.335131 3.884851 3.204949 22 O 5.329708 3.327006 2.512999 4.243542 3.832491 23 O 4.752422 3.796648 3.377002 4.794525 3.292239 11 12 13 14 15 11 H 0.000000 12 H 1.773188 0.000000 13 H 2.512197 2.491409 0.000000 14 H 4.178065 4.229629 5.018580 0.000000 15 C 2.895953 4.409610 3.646182 4.369471 0.000000 16 H 3.291009 4.633130 3.264157 4.933026 1.068167 17 C 3.401889 4.764211 4.489785 3.530369 1.344466 18 H 4.208566 5.338467 5.046431 3.171198 2.244506 19 C 2.817947 4.483828 4.847926 4.722753 2.290594 20 H 3.822270 5.512052 5.793898 5.671487 2.975827 21 H 2.361246 3.852095 4.738953 4.618114 3.020912 22 O 3.377854 4.806658 5.158330 3.716465 2.261243 23 O 2.425872 4.179235 3.834969 5.031518 1.406216 16 17 18 19 20 16 H 0.000000 17 C 2.244647 0.000000 18 H 2.898695 1.068119 0.000000 19 C 3.262244 2.290271 3.261805 0.000000 20 H 3.881916 2.975447 3.880779 1.098020 0.000000 21 H 3.924724 3.020660 3.924916 1.097035 1.863296 22 O 3.322694 1.406004 2.068430 1.457100 2.083458 23 O 2.068765 2.261073 3.322515 1.457301 2.083464 21 22 23 21 H 0.000000 22 O 2.083808 0.000000 23 O 2.084169 2.332295 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7582537 0.8607547 0.8288805 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.7502339846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000439 -0.000007 0.000120 Rot= 1.000000 0.000009 -0.000002 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570105360602E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=8.20D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.53D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.58D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000784169 -0.000012206 0.000199525 2 6 0.000705589 -0.000014038 0.000154587 3 6 0.000672796 -0.000012146 0.000137873 4 6 0.000796329 -0.000011753 0.000208633 5 1 0.000072527 -0.000000783 0.000021093 6 1 0.000077784 -0.000001405 0.000025538 7 6 0.000560228 -0.000011041 0.000065122 8 1 0.000050127 -0.000007217 0.000002279 9 1 0.000042927 0.000007219 0.000008657 10 6 0.000424515 -0.000014676 -0.000024102 11 1 0.000039201 -0.000015526 -0.000027628 12 1 0.000007151 0.000005931 0.000000094 13 1 0.000060984 -0.000001529 0.000014581 14 1 0.000062908 -0.000000887 0.000014972 15 6 -0.000647893 0.000026643 -0.000059156 16 1 -0.000049931 0.000002646 -0.000000110 17 6 -0.000659571 0.000023082 -0.000080377 18 1 -0.000051215 0.000002677 -0.000003512 19 6 -0.000708578 0.000008696 -0.000112824 20 1 -0.000059289 0.000003560 0.000003946 21 1 -0.000046096 -0.000002594 -0.000014591 22 8 -0.001090340 0.000010035 -0.000301326 23 8 -0.001044320 0.000015311 -0.000233270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090340 RMS 0.000310919 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 = 0.000000045 at pt 45 Maximum DWI gradient std dev = 0.002227107 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 8.53875 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.131868 -0.864167 -0.564113 2 6 0 1.518156 -1.420687 0.491096 3 6 0 1.676273 1.402376 0.215742 4 6 0 2.222097 0.588446 -0.700473 5 1 0 2.592621 -1.461595 -1.347075 6 1 0 2.759103 0.969045 -1.565979 7 6 0 0.875078 -0.624057 1.586497 8 1 0 -0.185520 -0.950660 1.669799 9 1 0 1.353096 -0.899784 2.549657 10 6 0 0.921694 0.908082 1.413119 11 1 0 -0.118026 1.301695 1.341439 12 1 0 1.356053 1.367022 2.325001 13 1 0 1.740804 2.486398 0.133641 14 1 0 1.448187 -2.500701 0.612575 15 6 0 -1.025734 0.566120 -1.307343 16 1 0 -0.503780 1.266835 -1.921813 17 6 0 -1.079531 -0.770953 -1.177260 18 1 0 -0.621251 -1.615976 -1.642909 19 6 0 -2.501491 0.113644 0.385130 20 1 0 -3.577181 0.135420 0.166045 21 1 0 -2.220760 0.205023 1.441703 22 8 0 -1.950566 -1.131345 -0.134151 23 8 0 -1.857882 1.188192 -0.359777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341574 0.000000 3 C 2.439869 2.840864 0.000000 4 C 1.461787 2.439669 1.341587 0.000000 5 H 1.087310 2.129559 3.388867 2.181296 0.000000 6 H 2.181244 3.388558 2.129513 1.087351 2.446149 7 C 2.502458 1.499358 2.574357 2.918022 3.501038 8 H 3.219958 2.124330 3.334267 3.712635 4.132875 9 H 3.209878 2.129850 3.294168 3.678768 4.127539 10 C 2.918019 2.574696 1.499142 2.502096 4.003253 11 H 3.658431 3.288091 2.120576 3.186582 4.712907 12 H 3.731899 3.340779 2.133721 3.241867 4.797324 13 H 3.444718 3.929715 1.089041 2.128289 4.301717 14 H 2.128440 1.089074 3.929823 3.444685 2.495936 15 C 3.545217 3.695019 3.212469 3.304118 4.147975 16 H 3.651187 4.139219 3.056165 3.063053 4.166816 17 C 3.270738 3.154924 3.776013 3.602227 3.740391 18 H 3.051014 3.028065 4.224175 3.719179 3.231149 19 C 4.829616 4.303831 4.375298 4.869933 5.606415 20 H 5.841708 5.337564 5.404297 5.881132 6.550301 21 H 4.910380 4.186416 4.257170 4.947212 5.807197 22 O 4.113699 3.536479 4.438032 4.548573 4.713894 23 O 4.491330 4.350617 3.587109 4.137874 5.272865 6 7 8 9 10 6 H 0.000000 7 C 4.003203 0.000000 8 H 4.777691 1.112869 0.000000 9 H 4.733692 1.110047 1.773155 0.000000 10 C 3.500687 1.542622 2.178700 2.178579 0.000000 11 H 4.103853 2.180557 2.277165 2.910412 1.114041 12 H 4.155318 2.177411 2.859613 2.277913 1.109425 13 H 2.495597 3.540509 4.228934 4.177761 2.190682 14 H 4.301597 2.190610 2.487840 2.514809 3.540885 15 C 3.815001 3.661136 3.445281 4.762789 3.363083 16 H 3.295710 4.217222 4.232996 5.304364 3.644510 17 C 4.232471 3.388278 2.989532 4.452436 3.678876 18 H 4.256177 3.694857 3.406837 4.689199 4.253334 19 C 5.675596 3.659057 2.854267 4.535422 3.661432 20 H 6.621430 4.734669 3.865774 5.573229 4.732026 21 H 5.867616 3.208200 2.351560 3.901359 3.220268 22 O 5.351892 3.346973 2.530270 4.262702 3.847490 23 O 4.776976 3.813305 3.389789 4.809868 3.308725 11 12 13 14 15 11 H 0.000000 12 H 1.773294 0.000000 13 H 2.513473 2.490602 0.000000 14 H 4.176420 4.230859 5.018581 0.000000 15 C 2.895005 4.416818 3.663009 4.383122 0.000000 16 H 3.286159 4.637289 3.278778 4.942432 1.068182 17 C 3.400619 4.771671 4.503675 3.547520 1.344463 18 H 4.203853 5.343437 5.056175 3.186302 2.244494 19 C 2.829646 4.496076 4.867265 4.741992 2.290646 20 H 3.835036 5.524014 5.814560 5.692349 2.977626 21 H 2.373653 3.863165 4.754964 4.633526 3.019227 22 O 3.384561 4.819024 5.175518 3.739553 2.261212 23 O 2.436005 4.191586 3.857375 5.048118 1.406174 16 17 18 19 20 16 H 0.000000 17 C 2.244645 0.000000 18 H 2.898653 1.068135 0.000000 19 C 3.262313 2.290316 3.261875 0.000000 20 H 3.883947 2.977287 3.882940 1.097990 0.000000 21 H 3.922844 3.018924 3.922920 1.097044 1.863337 22 O 3.322679 1.405938 2.068404 1.457110 2.083432 23 O 2.068752 2.261053 3.322506 1.457317 2.083460 21 22 23 21 H 0.000000 22 O 2.083795 0.000000 23 O 2.084138 2.332327 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595692 0.8527773 0.8211941 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.2527723157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000419 -0.000008 0.000089 Rot= 1.000000 0.000011 0.000010 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571903223519E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.79D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.10D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=8.04D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.51D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000723878 -0.000012118 0.000174825 2 6 0.000614780 -0.000012266 0.000110471 3 6 0.000602775 -0.000012862 0.000106737 4 6 0.000749737 -0.000010317 0.000192481 5 1 0.000067828 -0.000000704 0.000019530 6 1 0.000075113 -0.000001556 0.000026021 7 6 0.000479275 -0.000008946 0.000027475 8 1 0.000043441 -0.000007283 0.000000626 9 1 0.000037451 0.000007543 0.000004851 10 6 0.000342404 -0.000012853 -0.000064022 11 1 0.000034156 -0.000015795 -0.000031522 12 1 -0.000000934 0.000005313 -0.000004692 13 1 0.000054519 -0.000001575 0.000011730 14 1 0.000052904 -0.000000917 0.000010019 15 6 -0.000552231 0.000026306 -0.000008747 16 1 -0.000041236 0.000002519 0.000005087 17 6 -0.000563702 0.000022735 -0.000029385 18 1 -0.000042603 0.000002799 0.000001602 19 6 -0.000670980 0.000005757 -0.000116178 20 1 -0.000056218 0.000002517 -0.000003481 21 1 -0.000049506 -0.000002137 -0.000011607 22 8 -0.000971312 0.000009706 -0.000243155 23 8 -0.000929540 0.000014132 -0.000178666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971312 RMS 0.000276919 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.002952050 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 8.79748 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.144619 -0.864379 -0.561115 2 6 0 1.528688 -1.420915 0.492764 3 6 0 1.686812 1.402171 0.217402 4 6 0 2.235464 0.588237 -0.697092 5 1 0 2.607038 -1.461799 -1.343120 6 1 0 2.775546 0.968812 -1.560712 7 6 0 0.883217 -0.624234 1.586710 8 1 0 -0.176979 -0.952159 1.669508 9 1 0 1.360942 -0.898123 2.550563 10 6 0 0.927315 0.907785 1.411614 11 1 0 -0.113040 1.298701 1.333938 12 1 0 1.355748 1.368868 2.325200 13 1 0 1.752214 2.486179 0.135886 14 1 0 1.458830 -2.500924 0.614287 15 6 0 -1.035067 0.566574 -1.307133 16 1 0 -0.511686 1.267433 -1.920252 17 6 0 -1.089073 -0.770524 -1.177427 18 1 0 -0.629464 -1.615399 -1.642073 19 6 0 -2.513455 0.113725 0.383010 20 1 0 -3.589253 0.135897 0.164621 21 1 0 -2.231916 0.204607 1.439417 22 8 0 -1.963231 -1.131231 -0.137123 23 8 0 -1.869988 1.188390 -0.361886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341553 0.000000 3 C 2.439862 2.840888 0.000000 4 C 1.461791 2.439668 1.341569 0.000000 5 H 1.087324 2.129549 3.388860 2.181299 0.000000 6 H 2.181250 3.388541 2.129514 1.087366 2.446142 7 C 2.502391 1.499351 2.574313 2.917946 3.500997 8 H 3.220746 2.124561 3.335446 3.713960 4.133571 9 H 3.209023 2.129786 3.292596 3.677135 4.126894 10 C 2.917885 2.574641 1.499132 2.502000 4.003118 11 H 3.656113 3.286207 2.120572 3.185171 4.710184 12 H 3.733701 3.342247 2.133899 3.243075 4.799476 13 H 3.444710 3.929721 1.089034 2.128278 4.301710 14 H 2.128417 1.089068 3.929841 3.444676 2.495918 15 C 3.565750 3.709796 3.229715 3.327009 4.168996 16 H 3.667128 4.148854 3.069384 3.082898 4.184284 17 C 3.293237 3.172573 3.791001 3.623465 3.763849 18 H 3.070511 3.041870 4.234208 3.735882 3.253908 19 C 4.852393 4.325054 4.396563 4.893262 5.628611 20 H 5.865538 5.359540 5.426150 5.905463 6.574188 21 H 4.929393 4.204832 4.275969 4.966822 5.825367 22 O 4.138286 3.560081 4.457200 4.571561 4.738256 23 O 4.513382 4.369199 3.610000 4.162605 5.294345 6 7 8 9 10 6 H 0.000000 7 C 4.003120 0.000000 8 H 4.779315 1.112837 0.000000 9 H 4.731716 1.110067 1.773240 0.000000 10 C 3.500629 1.542622 2.178386 2.178656 0.000000 11 H 4.102652 2.180390 2.276635 2.911845 1.114086 12 H 4.156462 2.177408 2.857682 2.278171 1.109410 13 H 2.495607 3.540440 4.230360 4.175795 2.190723 14 H 4.301562 2.190640 2.487577 2.515496 3.540838 15 C 3.840165 3.670445 3.450110 4.771585 3.370305 16 H 3.320292 4.221723 4.233792 5.308913 3.647109 17 C 4.255288 3.398791 2.994986 4.462820 3.685874 18 H 4.275378 3.700764 3.407521 4.696211 4.256174 19 C 5.699365 3.678432 2.872334 4.553359 3.677969 20 H 6.646893 4.754274 3.884863 5.591632 4.748704 21 H 5.887228 3.226875 2.369348 3.919092 3.236660 22 O 5.375202 3.366142 2.546895 4.281136 3.861532 23 O 4.802747 3.829199 3.402174 4.824397 3.323995 11 12 13 14 15 11 H 0.000000 12 H 1.773376 0.000000 13 H 2.514877 2.489712 0.000000 14 H 4.174426 4.232391 5.018580 0.000000 15 C 2.891608 4.421935 3.679147 4.395558 0.000000 16 H 3.278666 4.639123 3.292156 4.950489 1.068197 17 C 3.397246 4.777294 4.517058 3.563192 1.344460 18 H 4.197060 5.346603 5.065222 3.199421 2.244484 19 C 2.840849 4.507573 4.887284 4.761191 2.290696 20 H 3.847528 5.535463 5.835746 5.712983 2.979163 21 H 2.387007 3.874460 4.772636 4.649983 3.017781 22 O 3.389955 4.830025 5.192757 3.761806 2.261185 23 O 2.444351 4.202186 3.879740 5.064088 1.406144 16 17 18 19 20 16 H 0.000000 17 C 2.244645 0.000000 18 H 2.898616 1.068153 0.000000 19 C 3.262382 2.290355 3.261940 0.000000 20 H 3.885678 2.978857 3.884782 1.097965 0.000000 21 H 3.921245 3.017423 3.921206 1.097050 1.863381 22 O 3.322668 1.405879 2.068388 1.457121 2.083413 23 O 2.068752 2.261035 3.322501 1.457335 2.083465 21 22 23 21 H 0.000000 22 O 2.083779 0.000000 23 O 2.084109 2.332350 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614580 0.8450103 0.8135894 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.7724864121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000396 -0.000009 0.000057 Rot= 1.000000 0.000012 0.000022 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573512027532E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.77D-06 Max=2.07D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=7.89D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.49D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666147 -0.000011907 0.000152769 2 6 0.000535882 -0.000010137 0.000073232 3 6 0.000543215 -0.000013512 0.000082358 4 6 0.000705310 -0.000008498 0.000178548 5 1 0.000063049 -0.000000614 0.000018041 6 1 0.000072148 -0.000001795 0.000026769 7 6 0.000408791 -0.000006407 -0.000003790 8 1 0.000037657 -0.000007266 -0.000000787 9 1 0.000032593 0.000007950 0.000001628 10 6 0.000270289 -0.000010464 -0.000098310 11 1 0.000030615 -0.000016411 -0.000035159 12 1 -0.000008691 0.000004532 -0.000009609 13 1 0.000049370 -0.000001700 0.000009756 14 1 0.000044459 -0.000000804 0.000005928 15 6 -0.000469227 0.000025447 0.000033233 16 1 -0.000033799 0.000002292 0.000009502 17 6 -0.000480668 0.000021930 0.000013138 18 1 -0.000035209 0.000002915 0.000005950 19 6 -0.000633333 0.000003149 -0.000117079 20 1 -0.000052779 0.000001695 -0.000009161 21 1 -0.000051612 -0.000001834 -0.000009425 22 8 -0.000866594 0.000009017 -0.000194806 23 8 -0.000827612 0.000012421 -0.000132730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866594 RMS 0.000247587 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 = 0.000000034 at pt 35 Maximum DWI gradient std dev = 0.004233553 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 9.05621 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157659 -0.864596 -0.558232 2 6 0 1.538874 -1.421142 0.493947 3 6 0 1.697410 1.401963 0.218804 4 6 0 2.249455 0.588020 -0.693619 5 1 0 2.621943 -1.462012 -1.339153 6 1 0 2.793258 0.968566 -1.554933 7 6 0 0.890927 -0.624388 1.586373 8 1 0 -0.168776 -0.953837 1.668927 9 1 0 1.368581 -0.896195 2.550880 10 6 0 0.932188 0.907481 1.409305 11 1 0 -0.108806 1.295414 1.324761 12 1 0 1.353807 1.370969 2.324824 13 1 0 1.763795 2.485953 0.137955 14 1 0 1.468743 -2.501146 0.615306 15 6 0 -1.043855 0.567056 -1.306138 16 1 0 -0.518762 1.268078 -1.917635 17 6 0 -1.098094 -0.770069 -1.176839 18 1 0 -0.636915 -1.614783 -1.640267 19 6 0 -2.525993 0.113762 0.380668 20 1 0 -3.601681 0.136236 0.161873 21 1 0 -2.244730 0.204184 1.437192 22 8 0 -1.975824 -1.131117 -0.139739 23 8 0 -1.881988 1.188583 -0.363579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341536 0.000000 3 C 2.439857 2.840908 0.000000 4 C 1.461797 2.439666 1.341556 0.000000 5 H 1.087338 2.129546 3.388856 2.181306 0.000000 6 H 2.181257 3.388523 2.129521 1.087381 2.446143 7 C 2.502326 1.499348 2.574249 2.917858 3.500962 8 H 3.221878 2.124858 3.336960 3.715749 4.134598 9 H 3.207838 2.129682 3.290629 3.674998 4.125946 10 C 2.917745 2.574574 1.499123 2.501907 4.002973 11 H 3.653515 3.284018 2.120592 3.183655 4.707104 12 H 3.735765 3.343986 2.134090 3.244409 4.801945 13 H 3.444704 3.929721 1.089026 2.128270 4.301709 14 H 2.128401 1.089061 3.929855 3.444669 2.495912 15 C 3.585901 3.723402 3.246082 3.349853 4.190022 16 H 3.682323 4.157101 3.081187 3.102212 4.201436 17 C 3.315348 3.188889 3.805309 3.644721 3.787322 18 H 3.089211 3.053919 4.243344 3.752282 3.276304 19 C 4.875993 4.346481 4.418460 4.917715 5.651734 20 H 5.889840 5.381542 5.448455 5.930579 6.598559 21 H 4.950256 4.224577 4.296465 4.988526 5.845409 22 O 4.163153 3.583123 4.476348 4.595128 4.763145 23 O 4.535657 4.387289 3.632738 4.187891 5.316277 6 7 8 9 10 6 H 0.000000 7 C 4.003019 0.000000 8 H 4.781480 1.112800 0.000000 9 H 4.729137 1.110093 1.773311 0.000000 10 C 3.500574 1.542621 2.178080 2.178733 0.000000 11 H 4.101395 2.180263 2.276220 2.913621 1.114140 12 H 4.157698 2.177388 2.855378 2.278454 1.109395 13 H 2.495622 3.540344 4.232123 4.173407 2.190770 14 H 4.301531 2.190676 2.487117 2.516416 3.540771 15 C 3.866076 3.678252 3.453968 4.778864 3.375540 16 H 3.345256 4.224538 4.233535 5.311663 3.647439 17 C 4.278834 3.407750 2.999297 4.471720 3.691119 18 H 4.295004 3.704914 3.406871 4.701500 4.257204 19 C 5.724654 3.697828 2.890648 4.571382 3.694198 20 H 6.673487 4.774021 3.904395 5.610416 4.765173 21 H 5.909180 3.246711 2.388367 3.937911 3.253953 22 O 5.399590 3.384449 2.562835 4.298798 3.874526 23 O 4.829664 3.844247 3.414109 4.838033 3.337922 11 12 13 14 15 11 H 0.000000 12 H 1.773434 0.000000 13 H 2.516451 2.488709 0.000000 14 H 4.172033 4.234257 5.018573 0.000000 15 C 2.885560 4.424810 3.694654 4.406695 0.000000 16 H 3.268324 4.638486 3.304351 4.957117 1.068214 17 C 3.391595 4.780952 4.529985 3.577298 1.344457 18 H 4.188024 5.347863 5.073610 3.210459 2.244474 19 C 2.851386 4.518092 4.908001 4.780242 2.290747 20 H 3.859557 5.546150 5.857480 5.733288 2.980459 21 H 2.401166 3.885711 4.791947 4.667353 3.016561 22 O 3.393902 4.839519 5.210092 3.783135 2.261160 23 O 2.450731 4.210836 3.902107 5.079342 1.406123 16 17 18 19 20 16 H 0.000000 17 C 2.244648 0.000000 18 H 2.898582 1.068173 0.000000 19 C 3.262455 2.290389 3.262003 0.000000 20 H 3.887133 2.980183 3.886336 1.097944 0.000000 21 H 3.919911 3.016140 3.919753 1.097054 1.863430 22 O 3.322661 1.405824 2.068379 1.457132 2.083403 23 O 2.068766 2.261018 3.322499 1.457355 2.083477 21 22 23 21 H 0.000000 22 O 2.083759 0.000000 23 O 2.084083 2.332363 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7639286 0.8374849 0.8061009 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3118079468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000373 -0.000010 0.000025 Rot= 1.000000 0.000013 0.000034 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574959274539E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.45D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.02D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=7.75D-08 Max=7.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.46D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611374 -0.000011519 0.000133397 2 6 0.000466810 -0.000007656 0.000041604 3 6 0.000492288 -0.000014058 0.000063808 4 6 0.000663567 -0.000006373 0.000167023 5 1 0.000058272 -0.000000519 0.000016634 6 1 0.000068960 -0.000002139 0.000027845 7 6 0.000348320 -0.000003360 -0.000028936 8 1 0.000032761 -0.000007150 -0.000001779 9 1 0.000028476 0.000008429 -0.000001112 10 6 0.000208000 -0.000007459 -0.000127026 11 1 0.000028660 -0.000017312 -0.000038292 12 1 -0.000015947 0.000003513 -0.000014792 13 1 0.000045195 -0.000001896 0.000008472 14 1 0.000037190 -0.000000569 0.000002468 15 6 -0.000397934 0.000024045 0.000067429 16 1 -0.000027547 0.000001965 0.000013184 17 6 -0.000409509 0.000020642 0.000047893 18 1 -0.000028974 0.000003018 0.000009581 19 6 -0.000595749 0.000000799 -0.000115972 20 1 -0.000048938 0.000001059 -0.000013283 21 1 -0.000052594 -0.000001661 -0.000008069 22 8 -0.000775005 0.000008051 -0.000155256 23 8 -0.000737678 0.000010149 -0.000094822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775005 RMS 0.000222415 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 = 0.000000030 at pt 37 Maximum DWI gradient std dev = 0.006111241 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 9.31493 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170887 -0.864812 -0.555487 2 6 0 1.548646 -1.421358 0.494634 3 6 0 1.708069 1.401760 0.219978 4 6 0 2.264024 0.587804 -0.690043 5 1 0 2.637185 -1.462225 -1.335227 6 1 0 2.812201 0.968309 -1.548616 7 6 0 0.898189 -0.624506 1.585498 8 1 0 -0.160923 -0.955686 1.668123 9 1 0 1.376041 -0.893965 2.550602 10 6 0 0.936274 0.907179 1.406178 11 1 0 -0.105349 1.291812 1.313823 12 1 0 1.350114 1.373355 2.323859 13 1 0 1.775611 2.485729 0.139922 14 1 0 1.477848 -2.501354 0.615612 15 6 0 -1.052065 0.567550 -1.304369 16 1 0 -0.524978 1.268752 -1.913974 17 6 0 -1.106564 -0.769603 -1.175507 18 1 0 -0.643580 -1.614143 -1.637499 19 6 0 -2.539010 0.113752 0.378137 20 1 0 -3.614385 0.136449 0.157913 21 1 0 -2.259030 0.203740 1.435042 22 8 0 -1.988306 -1.131014 -0.142011 23 8 0 -1.893831 1.188762 -0.364862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341522 0.000000 3 C 2.439856 2.840924 0.000000 4 C 1.461805 2.439664 1.341547 0.000000 5 H 1.087350 2.129549 3.388854 2.181314 0.000000 6 H 2.181267 3.388503 2.129533 1.087396 2.446153 7 C 2.502263 1.499350 2.574160 2.917753 3.500930 8 H 3.223358 2.125218 3.338833 3.718020 4.135952 9 H 3.206309 2.129540 3.288222 3.672320 4.124691 10 C 2.917594 2.574490 1.499115 2.501812 4.002809 11 H 3.650562 3.281473 2.120630 3.181986 4.703582 12 H 3.738140 3.346027 2.134303 3.245909 4.804787 13 H 3.444701 3.929716 1.089018 2.128264 4.301711 14 H 2.128390 1.089054 3.929864 3.444664 2.495921 15 C 3.605538 3.735755 3.261576 3.372573 4.210879 16 H 3.696657 4.163892 3.091592 3.120934 4.218110 17 C 3.336941 3.203794 3.818947 3.665937 3.810629 18 H 3.107004 3.064150 4.251605 3.768343 3.298161 19 C 4.900242 4.367958 4.440907 4.943163 5.675589 20 H 5.914460 5.403428 5.471141 5.956378 6.623243 21 H 4.972743 4.245433 4.318507 5.012136 5.867090 22 O 4.188163 3.605502 4.495461 4.619197 4.788385 23 O 4.558008 4.404782 3.655282 4.213626 5.338487 6 7 8 9 10 6 H 0.000000 7 C 4.002895 0.000000 8 H 4.784206 1.112756 0.000000 9 H 4.725908 1.110125 1.773369 0.000000 10 C 3.500520 1.542616 2.177779 2.178812 0.000000 11 H 4.100038 2.180177 2.275932 2.915778 1.114204 12 H 4.159065 2.177352 2.852657 2.278777 1.109379 13 H 2.495644 3.540215 4.234253 4.170536 2.190825 14 H 4.301505 2.190718 2.486452 2.517589 3.540678 15 C 3.892661 3.684538 3.456891 4.784614 3.378743 16 H 3.370536 4.225651 4.232266 5.312594 3.645463 17 C 4.303053 3.415148 3.002514 4.479138 3.694575 18 H 4.315018 3.707310 3.404947 4.705074 4.256404 19 C 5.751356 3.717133 2.909133 4.589414 3.709986 20 H 6.701137 4.793785 3.924270 5.629482 4.781285 21 H 5.933309 3.267516 2.408453 3.957672 3.271946 22 O 5.424994 3.401866 2.578111 4.315691 3.886424 23 O 4.857634 3.858396 3.425588 4.850747 3.350428 11 12 13 14 15 11 H 0.000000 12 H 1.773470 0.000000 13 H 2.518232 2.487570 0.000000 14 H 4.169188 4.236484 5.018560 0.000000 15 C 2.876762 4.425361 3.709601 4.416443 0.000000 16 H 3.255041 4.635314 3.315454 4.962239 1.068233 17 C 3.383582 4.782583 4.542519 3.589743 1.344454 18 H 4.176670 5.347179 5.081404 3.219334 2.244464 19 C 2.861125 4.527440 4.929399 4.798992 2.290801 20 H 3.870959 5.555854 5.879753 5.753116 2.981544 21 H 2.415975 3.896655 4.812810 4.685430 3.015543 22 O 3.396332 4.847415 5.227561 3.803426 2.261138 23 O 2.455050 4.217401 3.924504 5.093772 1.406111 16 17 18 19 20 16 H 0.000000 17 C 2.244653 0.000000 18 H 2.898549 1.068194 0.000000 19 C 3.262533 2.290420 3.262064 0.000000 20 H 3.888349 2.981293 3.887642 1.097928 0.000000 21 H 3.918813 3.015052 3.918531 1.097057 1.863484 22 O 3.322658 1.405773 2.068377 1.457145 2.083399 23 O 2.068793 2.261002 3.322500 1.457378 2.083498 21 22 23 21 H 0.000000 22 O 2.083736 0.000000 23 O 2.084057 2.332370 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7669749 0.8302263 0.7987606 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.8726366795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000349 -0.000010 -0.000006 Rot= 1.000000 0.000015 0.000045 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576268925446E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=9.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.98D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.61D-08 Max=6.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.44D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000559608 -0.000010891 0.000116570 2 6 0.000405998 -0.000004845 0.000014648 3 6 0.000448618 -0.000014437 0.000050412 4 6 0.000624630 -0.000004019 0.000157864 5 1 0.000053547 -0.000000427 0.000015282 6 1 0.000065575 -0.000002603 0.000029264 7 6 0.000297216 0.000000222 -0.000048286 8 1 0.000028722 -0.000006920 -0.000002270 9 1 0.000025135 0.000008968 -0.000003449 10 6 0.000155264 -0.000003836 -0.000150233 11 1 0.000028296 -0.000018426 -0.000040732 12 1 -0.000022571 0.000002207 -0.000020299 13 1 0.000041762 -0.000002163 0.000007759 14 1 0.000030841 -0.000000209 -0.000000520 15 6 -0.000337468 0.000022065 0.000094303 16 1 -0.000022404 0.000001540 0.000016150 17 6 -0.000349318 0.000018825 0.000075469 18 1 -0.000023835 0.000003092 0.000012522 19 6 -0.000558432 -0.000001321 -0.000113331 20 1 -0.000044760 0.000000579 -0.000016072 21 1 -0.000052639 -0.000001590 -0.000007455 22 8 -0.000695138 0.000006843 -0.000123385 23 8 -0.000658644 0.000007345 -0.000064211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695138 RMS 0.000200863 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.008673195 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 9.57366 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184195 -0.865016 -0.552900 2 6 0 1.557935 -1.421552 0.494823 3 6 0 1.718795 1.401574 0.220969 4 6 0 2.279112 0.587598 -0.686347 5 1 0 2.652591 -1.462429 -1.331398 6 1 0 2.832315 0.968049 -1.541733 7 6 0 0.905010 -0.624569 1.584122 8 1 0 -0.153407 -0.957683 1.667207 9 1 0 1.383396 -0.891407 2.549733 10 6 0 0.939568 0.906892 1.402249 11 1 0 -0.102655 1.287889 1.301110 12 1 0 1.344624 1.376045 2.322306 13 1 0 1.787719 2.485517 0.141864 14 1 0 1.486052 -2.501538 0.615186 15 6 0 -1.059688 0.568036 -1.301870 16 1 0 -0.530343 1.269429 -1.909329 17 6 0 -1.114481 -0.769146 -1.173468 18 1 0 -0.649474 -1.613502 -1.633815 19 6 0 -2.552400 0.113689 0.375452 20 1 0 -3.627276 0.136550 0.152885 21 1 0 -2.274601 0.203264 1.432969 22 8 0 -2.000645 -1.130935 -0.143960 23 8 0 -1.905470 1.188915 -0.365758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341513 0.000000 3 C 2.439857 2.840936 0.000000 4 C 1.461816 2.439661 1.341542 0.000000 5 H 1.087362 2.129560 3.388854 2.181327 0.000000 6 H 2.181279 3.388481 2.129551 1.087411 2.446173 7 C 2.502197 1.499355 2.574041 2.917625 3.500900 8 H 3.225189 2.125641 3.341084 3.720787 4.137635 9 H 3.204420 2.129360 3.285331 3.669057 4.123118 10 C 2.917424 2.574384 1.499110 2.501712 4.002619 11 H 3.647195 3.278525 2.120686 3.180127 4.699545 12 H 3.740861 3.348395 2.134543 3.247600 4.808041 13 H 3.444701 3.929704 1.089009 2.128262 4.301719 14 H 2.128387 1.089047 3.929868 3.444661 2.495946 15 C 3.624551 3.746801 3.276247 3.395120 4.231392 16 H 3.710050 4.169200 3.100686 3.139047 4.234161 17 C 3.357910 3.217240 3.831963 3.687075 3.833591 18 H 3.123826 3.072555 4.259062 3.784066 3.319324 19 C 4.924940 4.389313 4.463813 4.969458 5.699949 20 H 5.939231 5.425036 5.494125 5.982740 6.648049 21 H 4.996575 4.267139 4.341902 5.037412 5.890117 22 O 4.213174 3.627119 4.514534 4.643691 4.813783 23 O 4.580286 4.421574 3.677604 4.239704 5.360784 6 7 8 9 10 6 H 0.000000 7 C 4.002737 0.000000 8 H 4.787512 1.112706 0.000000 9 H 4.721974 1.110163 1.773417 0.000000 10 C 3.500467 1.542609 2.177483 2.178894 0.000000 11 H 4.098549 2.180133 2.275784 2.918345 1.114278 12 H 4.160587 2.177299 2.849480 2.279159 1.109360 13 H 2.495674 3.540045 4.236776 4.167125 2.190888 14 H 4.301483 2.190767 2.485571 2.519034 3.540552 15 C 3.919851 3.689348 3.458985 4.788891 3.379957 16 H 3.396090 4.225122 4.230096 5.311764 3.641239 17 C 4.327894 3.421045 3.004770 4.485149 3.696287 18 H 4.335406 3.708035 3.401900 4.707022 4.253836 19 C 5.779333 3.736253 2.927735 4.607407 3.725228 20 H 6.729743 4.813456 3.944399 5.648753 4.796916 21 H 5.959391 3.289085 2.429429 3.978242 3.290428 22 O 5.451331 3.418407 2.592804 4.331869 3.897224 23 O 4.886544 3.871634 3.436648 4.862558 3.361492 11 12 13 14 15 11 H 0.000000 12 H 1.773480 0.000000 13 H 2.520253 2.486280 0.000000 14 H 4.165842 4.239093 5.018541 0.000000 15 C 2.865240 4.423601 3.724088 4.424724 0.000000 16 H 3.238853 4.629644 3.325609 4.965804 1.068253 17 C 3.373236 4.782205 4.554745 3.600450 1.344450 18 H 4.163035 5.344596 5.088704 3.226001 2.244454 19 C 2.869989 4.535480 4.951441 4.817259 2.290857 20 H 3.881618 5.564399 5.902537 5.772292 2.982448 21 H 2.431286 3.907062 4.835089 4.703960 3.014700 22 O 3.397249 4.853684 5.245201 3.822554 2.261119 23 O 2.457313 4.221826 3.946962 5.107261 1.406109 16 17 18 19 20 16 H 0.000000 17 C 2.244659 0.000000 18 H 2.898515 1.068217 0.000000 19 C 3.262617 2.290450 3.262126 0.000000 20 H 3.889361 2.982220 3.888738 1.097915 0.000000 21 H 3.917920 3.014129 3.917504 1.097059 1.863544 22 O 3.322658 1.405726 2.068381 1.457158 2.083401 23 O 2.068832 2.260987 3.322505 1.457402 2.083526 21 22 23 21 H 0.000000 22 O 2.083709 0.000000 23 O 2.084031 2.332372 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7705735 0.8232503 0.7915946 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.4560292365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000326 -0.000009 -0.000035 Rot= 1.000000 0.000017 0.000056 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577461268621E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=9.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.95D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.47D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.42D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510658 -0.000009934 0.000102025 2 6 0.000352240 -0.000001768 -0.000008323 3 6 0.000411130 -0.000014565 0.000041680 4 6 0.000588300 -0.000001539 0.000150813 5 1 0.000048902 -0.000000341 0.000013944 6 1 0.000061996 -0.000003193 0.000030992 7 6 0.000254695 0.000004306 -0.000062207 8 1 0.000025495 -0.000006544 -0.000002249 9 1 0.000022532 0.000009543 -0.000005450 10 6 0.000111774 0.000000364 -0.000167963 11 1 0.000029432 -0.000019658 -0.000042338 12 1 -0.000028431 0.000000595 -0.000026088 13 1 0.000038908 -0.000002496 0.000007536 14 1 0.000025239 0.000000302 -0.000003145 15 6 -0.000286931 0.000019443 0.000114224 16 1 -0.000018288 0.000001026 0.000018395 17 6 -0.000299156 0.000016433 0.000096365 18 1 -0.000019706 0.000003111 0.000014801 19 6 -0.000521624 -0.000003209 -0.000109585 20 1 -0.000040387 0.000000223 -0.000017760 21 1 -0.000051908 -0.000001581 -0.000007425 22 8 -0.000625547 0.000005401 -0.000098046 23 8 -0.000589321 0.000004081 -0.000040194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625547 RMS 0.000182375 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 = 0.000000025 at pt 16 Maximum DWI gradient std dev = 0.012006091 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 9.83240 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197470 -0.865195 -0.550489 2 6 0 1.566677 -1.421710 0.494515 3 6 0 1.729603 1.401420 0.221833 4 6 0 2.294661 0.587414 -0.682508 5 1 0 2.667979 -1.462608 -1.327725 6 1 0 2.853520 0.967792 -1.534261 7 6 0 0.911421 -0.624558 1.582303 8 1 0 -0.146192 -0.959792 1.666322 9 1 0 1.390752 -0.888503 2.548291 10 6 0 0.942107 0.906631 1.397568 11 1 0 -0.100657 1.283656 1.286685 12 1 0 1.337378 1.379043 2.320185 13 1 0 1.800176 2.485329 0.143873 14 1 0 1.493261 -2.501679 0.614008 15 6 0 -1.066750 0.568488 -1.298713 16 1 0 -0.534912 1.270075 -1.903803 17 6 0 -1.121873 -0.768723 -1.170788 18 1 0 -0.654655 -1.612891 -1.629294 19 6 0 -2.566053 0.113571 0.372646 20 1 0 -3.640263 0.136552 0.146954 21 1 0 -2.291205 0.202749 1.430971 22 8 0 -2.012819 -1.130893 -0.145614 23 8 0 -1.916872 1.189029 -0.366306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341507 0.000000 3 C 2.439862 2.840944 0.000000 4 C 1.461830 2.439656 1.341540 0.000000 5 H 1.087372 2.129576 3.388855 2.181343 0.000000 6 H 2.181296 3.388453 2.129575 1.087426 2.446207 7 C 2.502125 1.499365 2.573885 2.917464 3.500870 8 H 3.227375 2.126128 3.343722 3.724058 4.139649 9 H 3.202151 2.129145 3.281916 3.665166 4.121214 10 C 2.917230 2.574251 1.499106 2.501604 4.002393 11 H 3.643372 3.275140 2.120761 3.178054 4.694939 12 H 3.743946 3.351100 2.134812 3.249497 4.811728 13 H 3.444705 3.929685 1.088998 2.128263 4.301731 14 H 2.128390 1.089037 3.929866 3.444661 2.495988 15 C 3.642859 3.756526 3.290201 3.417477 4.251399 16 H 3.722466 4.173046 3.108635 3.156592 4.249463 17 C 3.378183 3.229230 3.844454 3.708130 3.856045 18 H 3.139664 3.079193 4.265844 3.799501 3.339675 19 C 4.949880 4.410373 4.487088 4.996440 5.724569 20 H 5.963980 5.446210 5.517333 6.009543 6.672774 21 H 5.021443 4.289413 4.366431 5.064082 5.914162 22 O 4.238048 3.647894 4.533580 4.668535 4.839141 23 O 4.602344 4.437576 3.699702 4.266021 5.382969 6 7 8 9 10 6 H 0.000000 7 C 4.002537 0.000000 8 H 4.791407 1.112648 0.000000 9 H 4.717282 1.110207 1.773457 0.000000 10 C 3.500409 1.542598 2.177191 2.178980 0.000000 11 H 4.096910 2.180131 2.275798 2.921340 1.114361 12 H 4.162279 2.177229 2.845816 2.279616 1.109339 13 H 2.495714 3.539825 4.239700 4.163124 2.190963 14 H 4.301465 2.190826 2.484469 2.520773 3.540384 15 C 3.947587 3.692800 3.460419 4.791825 3.379317 16 H 3.421902 4.223085 4.227198 5.309311 3.634932 17 C 4.353315 3.425577 3.006269 4.489898 3.696388 18 H 4.356174 3.707256 3.397963 4.707509 4.249651 19 C 5.808421 3.755120 2.946427 4.625353 3.739866 20 H 6.759191 4.832944 3.964718 5.668181 4.811983 21 H 5.987160 3.311215 2.451117 3.999505 3.309210 22 O 5.478510 3.434130 2.607045 4.347433 3.906981 23 O 4.916269 3.883994 3.447364 4.873540 3.371166 11 12 13 14 15 11 H 0.000000 12 H 1.773462 0.000000 13 H 2.522539 2.484830 0.000000 14 H 4.161950 4.242092 5.018514 0.000000 15 C 2.851155 4.419644 3.738261 4.431488 0.000000 16 H 3.219934 4.621625 3.335035 4.967795 1.068273 17 C 3.360701 4.779928 4.566789 3.609372 1.344447 18 H 4.147267 5.340248 5.095657 3.230463 2.244442 19 C 2.877975 4.542147 4.974085 4.834855 2.290917 20 H 3.891484 5.571681 5.925803 5.790637 2.983202 21 H 2.446973 3.916757 4.858619 4.722663 3.014005 22 O 3.396746 4.858370 5.263059 3.840401 2.261102 23 O 2.457635 4.224155 3.969524 5.119702 1.406115 16 17 18 19 20 16 H 0.000000 17 C 2.244667 0.000000 18 H 2.898479 1.068241 0.000000 19 C 3.262706 2.290477 3.262188 0.000000 20 H 3.890203 2.982995 3.889661 1.097904 0.000000 21 H 3.917201 3.013344 3.916639 1.097062 1.863609 22 O 3.322662 1.405679 2.068390 1.457172 2.083408 23 O 2.068883 2.260974 3.322511 1.457428 2.083560 21 22 23 21 H 0.000000 22 O 2.083679 0.000000 23 O 2.084005 2.332369 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7746825 0.8165592 0.7846197 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.0619499399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000304 -0.000008 -0.000061 Rot= 1.000000 0.000018 0.000064 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578552885629E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.39D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=9.85D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.73D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.92D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.34D-08 Max=6.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.39D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464246 -0.000008561 0.000089378 2 6 0.000304557 0.000001531 -0.000027772 3 6 0.000378924 -0.000014327 0.000037161 4 6 0.000554191 0.000000961 0.000145530 5 1 0.000044338 -0.000000251 0.000012574 6 1 0.000058212 -0.000003908 0.000032927 7 6 0.000219892 0.000008788 -0.000071130 8 1 0.000023034 -0.000006006 -0.000001769 9 1 0.000020570 0.000010136 -0.000007180 10 6 0.000077175 0.000005047 -0.000180182 11 1 0.000031864 -0.000020899 -0.000043002 12 1 -0.000033363 -0.000001302 -0.000032013 13 1 0.000036509 -0.000002914 0.000007744 14 1 0.000020270 0.000000976 -0.000005478 15 6 -0.000245418 0.000016142 0.000127518 16 1 -0.000015088 0.000000441 0.000019906 17 6 -0.000258031 0.000013398 0.000111058 18 1 -0.000016495 0.000003053 0.000016430 19 6 -0.000485519 -0.000004858 -0.000105075 20 1 -0.000035990 -0.000000028 -0.000018564 21 1 -0.000050536 -0.000001593 -0.000007779 22 8 -0.000564822 0.000003709 -0.000078097 23 8 -0.000528522 0.000000466 -0.000022182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564822 RMS 0.000166403 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 = 0.000000025 at pt 14 Maximum DWI gradient std dev = 0.016095102 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 10.09114 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210607 -0.865331 -0.548266 2 6 0 1.574822 -1.421815 0.493721 3 6 0 1.740519 1.401313 0.222643 4 6 0 2.310610 0.587265 -0.678500 5 1 0 2.683161 -1.462744 -1.324273 6 1 0 2.875717 0.967549 -1.526182 7 6 0 0.917480 -0.624453 1.580117 8 1 0 -0.139218 -0.961967 1.665628 9 1 0 1.398242 -0.885250 2.546307 10 6 0 0.943976 0.906414 1.392218 11 1 0 -0.099241 1.279142 1.270690 12 1 0 1.328502 1.382339 2.317537 13 1 0 1.813044 2.485178 0.146052 14 1 0 1.499393 -2.501761 0.612065 15 6 0 -1.073305 0.568873 -1.295005 16 1 0 -0.538783 1.270646 -1.897546 17 6 0 -1.128797 -0.768365 -1.167554 18 1 0 -0.659223 -1.612348 -1.624046 19 6 0 -2.579864 0.113396 0.369750 20 1 0 -3.653265 0.136473 0.140295 21 1 0 -2.308594 0.202197 1.429033 22 8 0 -2.024816 -1.130902 -0.147005 23 8 0 -1.928016 1.189086 -0.366565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341505 0.000000 3 C 2.439869 2.840948 0.000000 4 C 1.461847 2.439649 1.341542 0.000000 5 H 1.087380 2.129599 3.388856 2.181365 0.000000 6 H 2.181316 3.388421 2.129604 1.087440 2.446256 7 C 2.502042 1.499380 2.573685 2.917263 3.500835 8 H 3.229914 2.126677 3.346745 3.727829 4.141993 9 H 3.199487 2.128895 3.277947 3.660615 4.118969 10 C 2.917004 2.574085 1.499104 2.501483 4.002124 11 H 3.639061 3.271290 2.120859 3.175755 4.689727 12 H 3.747394 3.354140 2.135111 3.251602 4.815846 13 H 3.444713 3.929659 1.088986 2.128269 4.301749 14 H 2.128403 1.089026 3.929857 3.444665 2.496051 15 C 3.660415 3.764963 3.303606 3.439665 4.270756 16 H 3.733912 4.175503 3.115684 3.173660 4.263916 17 C 3.397725 3.239812 3.856568 3.729132 3.877854 18 H 3.154561 3.084184 4.272139 3.814743 3.359133 19 C 4.974864 4.430987 4.510662 5.023954 5.749205 20 H 5.988550 5.466815 5.540713 6.036675 6.697220 21 H 5.047030 4.311977 4.391875 5.091858 5.938884 22 O 4.262669 3.667772 4.552636 4.693666 4.864270 23 O 4.624051 4.452726 3.721607 4.292487 5.404847 6 7 8 9 10 6 H 0.000000 7 C 4.002281 0.000000 8 H 4.795885 1.112582 0.000000 9 H 4.711790 1.110257 1.773489 0.000000 10 C 3.500346 1.542582 2.176903 2.179068 0.000000 11 H 4.095114 2.180170 2.275993 2.924765 1.114449 12 H 4.164144 2.177140 2.841646 2.280166 1.109315 13 H 2.495763 3.539546 4.243023 4.158494 2.191052 14 H 4.301451 2.190898 2.483144 2.522822 3.540167 15 C 3.975821 3.695075 3.461407 4.793610 3.377059 16 H 3.447983 4.219744 4.223792 5.305449 3.626815 17 C 4.379285 3.428944 3.007270 4.493591 3.695092 18 H 4.377356 3.705211 3.393429 4.706770 4.244085 19 C 5.838450 3.773702 2.965208 4.643277 3.753900 20 H 6.789362 4.852196 3.985190 5.687754 4.826463 21 H 6.016323 3.333727 2.473348 4.021378 3.328136 22 O 5.506437 3.449138 2.621004 4.362523 3.915813 23 O 4.946680 3.895555 3.457837 4.883820 3.379580 11 12 13 14 15 11 H 0.000000 12 H 1.773412 0.000000 13 H 2.525108 2.483221 0.000000 14 H 4.157481 4.245476 5.018476 0.000000 15 C 2.834797 4.413713 3.752317 4.436720 0.000000 16 H 3.198592 4.611524 3.344020 4.968235 1.068295 17 C 3.346237 4.775951 4.578813 3.616502 1.344443 18 H 4.129624 5.334349 5.102457 3.232780 2.244428 19 C 2.885159 4.547462 4.997302 4.851608 2.290980 20 H 3.900586 5.577685 5.949536 5.807989 2.983832 21 H 2.462950 3.925639 4.883231 4.741265 3.013432 22 O 3.394998 4.861594 5.281201 3.856875 2.261087 23 O 2.456244 4.224531 3.992263 5.131004 1.406129 16 17 18 19 20 16 H 0.000000 17 C 2.244676 0.000000 18 H 2.898441 1.068267 0.000000 19 C 3.262801 2.290502 3.262251 0.000000 20 H 3.890906 2.983646 3.890446 1.097895 0.000000 21 H 3.916624 3.012669 3.915902 1.097065 1.863680 22 O 3.322668 1.405633 2.068401 1.457187 2.083418 23 O 2.068943 2.260962 3.322519 1.457455 2.083599 21 22 23 21 H 0.000000 22 O 2.083646 0.000000 23 O 2.083977 2.332364 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7792433 0.8101407 0.7778413 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.6891422067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000286 -0.000006 -0.000083 Rot= 1.000000 0.000019 0.000071 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579556770322E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.76D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.05D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=9.77D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.89D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.29D-08 Max=6.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.37D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420045 -0.000006667 0.000078246 2 6 0.000262158 0.000004962 -0.000044027 3 6 0.000351184 -0.000013605 0.000036417 4 6 0.000521779 0.000003344 0.000141554 5 1 0.000039861 -0.000000144 0.000011122 6 1 0.000054236 -0.000004727 0.000034935 7 6 0.000191873 0.000013477 -0.000075522 8 1 0.000021281 -0.000005281 -0.000000922 9 1 0.000019126 0.000010698 -0.000008697 10 6 0.000051105 0.000010066 -0.000186837 11 1 0.000035301 -0.000022003 -0.000042656 12 1 -0.000037199 -0.000003428 -0.000037832 13 1 0.000034442 -0.000003416 0.000008311 14 1 0.000015842 0.000001856 -0.000007571 15 6 -0.000211895 0.000012075 0.000134496 16 1 -0.000012689 -0.000000194 0.000020671 17 6 -0.000224914 0.000009683 0.000120039 18 1 -0.000014085 0.000002893 0.000017443 19 6 -0.000450237 -0.000006259 -0.000100049 20 1 -0.000031745 -0.000000195 -0.000018664 21 1 -0.000048616 -0.000001582 -0.000008317 22 8 -0.000511673 0.000001786 -0.000062504 23 8 -0.000475179 -0.000003337 -0.000009637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521779 RMS 0.000152427 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 = 0.000000025 at pt 12 Maximum DWI gradient std dev = 0.020862871 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 10.34991 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.223506 -0.865406 -0.546245 2 6 0 1.582332 -1.421848 0.492458 3 6 0 1.751587 1.401270 0.223483 4 6 0 2.326904 0.587170 -0.674292 5 1 0 2.697955 -1.462811 -1.321110 6 1 0 2.898799 0.967332 -1.517481 7 6 0 0.923267 -0.624236 1.577653 8 1 0 -0.132409 -0.964145 1.665288 9 1 0 1.406009 -0.881662 2.543825 10 6 0 0.945299 0.906255 1.386313 11 1 0 -0.098246 1.274400 1.253337 12 1 0 1.318205 1.385902 2.314429 13 1 0 1.826397 2.485078 0.148514 14 1 0 1.504377 -2.501761 0.609345 15 6 0 -1.079437 0.569151 -1.290874 16 1 0 -0.542087 1.271089 -1.890741 17 6 0 -1.135339 -0.768108 -1.163870 18 1 0 -0.663312 -1.611923 -1.618200 19 6 0 -2.593742 0.113168 0.366790 20 1 0 -3.666216 0.136330 0.133085 21 1 0 -2.326532 0.201620 1.427136 22 8 0 -2.036643 -1.130977 -0.148169 23 8 0 -1.938904 1.189072 -0.366608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341505 0.000000 3 C 2.439879 2.840949 0.000000 4 C 1.461870 2.439641 1.341548 0.000000 5 H 1.087387 2.129629 3.388855 2.181392 0.000000 6 H 2.181341 3.388380 2.129638 1.087453 2.446322 7 C 2.501944 1.499400 2.573434 2.917011 3.500793 8 H 3.232795 2.127289 3.350138 3.732082 4.144659 9 H 3.196419 2.128613 3.273406 3.655378 4.116379 10 C 2.916740 2.573879 1.499104 2.501348 4.001801 11 H 3.634253 3.266961 2.120984 3.173231 4.683892 12 H 3.751189 3.357500 2.135442 3.253906 4.820376 13 H 3.444725 3.929623 1.088971 2.128280 4.301771 14 H 2.128424 1.089013 3.929841 3.444672 2.496137 15 C 3.677208 3.772183 3.316684 3.461742 4.289344 16 H 3.744434 4.176686 3.122152 3.190393 4.277448 17 C 3.416543 3.249082 3.868500 3.750146 3.898908 18 H 3.168610 3.087705 4.278184 3.829930 3.377663 19 C 4.999712 4.451030 4.534493 5.051860 5.773627 20 H 6.012802 5.486741 5.564246 6.064042 6.721206 21 H 5.073029 4.334569 4.418030 5.120461 5.963946 22 O 4.286941 3.686732 4.571770 4.719044 4.889000 23 O 4.645299 4.466990 3.743389 4.319037 5.426234 6 7 8 9 10 6 H 0.000000 7 C 4.001958 0.000000 8 H 4.800921 1.112506 0.000000 9 H 4.705466 1.110314 1.773516 0.000000 10 C 3.500273 1.542562 2.176620 2.179159 0.000000 11 H 4.093165 2.180250 2.276391 2.928609 1.114541 12 H 4.166175 2.177033 2.836967 2.280829 1.109288 13 H 2.495825 3.539197 4.246724 4.153213 2.191156 14 H 4.301442 2.190984 2.481602 2.525195 3.539889 15 C 4.004530 3.696409 3.462189 4.794498 3.373503 16 H 3.474376 4.215361 4.220124 5.300452 3.617251 17 C 4.405799 3.431400 3.008062 4.496481 3.692693 18 H 4.399015 3.702192 3.388623 4.705084 4.237445 19 C 5.869249 3.792005 2.984102 4.661242 3.767390 20 H 6.820143 4.871200 4.005806 5.707490 4.840396 21 H 6.046583 3.356469 2.495977 4.043805 3.347097 22 O 5.535025 3.463570 2.634876 4.377310 3.923892 23 O 4.977655 3.906438 3.468194 4.893567 3.386938 11 12 13 14 15 11 H 0.000000 12 H 1.773326 0.000000 13 H 2.527969 2.481459 0.000000 14 H 4.152411 4.249223 5.018428 0.000000 15 C 2.816579 4.406130 3.766495 4.440430 0.000000 16 H 3.175253 4.599710 3.352917 4.967176 1.068317 17 C 3.330209 4.770556 4.591019 3.621870 1.344439 18 H 4.110460 5.327188 5.109339 3.233054 2.244412 19 C 2.891700 4.551536 5.021079 4.867367 2.291045 20 H 3.909038 5.582486 5.973747 5.824206 2.984362 21 H 2.479178 3.933691 4.908755 4.759507 3.012956 22 O 3.392262 4.863546 5.299713 3.871911 2.261073 23 O 2.453472 4.223205 4.015281 5.141100 1.406149 16 17 18 19 20 16 H 0.000000 17 C 2.244686 0.000000 18 H 2.898401 1.068292 0.000000 19 C 3.262900 2.290525 3.262313 0.000000 20 H 3.891495 2.984198 3.891121 1.097886 0.000000 21 H 3.916161 3.012080 3.915266 1.097069 1.863755 22 O 3.322675 1.405585 2.068414 1.457202 2.083429 23 O 2.069011 2.260951 3.322528 1.457482 2.083642 21 22 23 21 H 0.000000 22 O 2.083611 0.000000 23 O 2.083947 2.332358 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7841823 0.8039682 0.7712532 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.3351752785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000271 -0.000003 -0.000100 Rot= 1.000000 0.000020 0.000077 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580482637914E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.36D-05 Max=1.05D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=9.67D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.87D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.25D-08 Max=6.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.35D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377731 -0.000004154 0.000068241 2 6 0.000224377 0.000008454 -0.000057361 3 6 0.000327191 -0.000012299 0.000039028 4 6 0.000490497 0.000005466 0.000138315 5 1 0.000035490 0.000000007 0.000009589 6 1 0.000050021 -0.000005647 0.000036883 7 6 0.000169672 0.000018124 -0.000075929 8 1 0.000020166 -0.000004355 0.000000177 9 1 0.000018058 0.000011169 -0.000010050 10 6 0.000033087 0.000015260 -0.000187982 11 1 0.000039337 -0.000022836 -0.000041286 12 1 -0.000039783 -0.000005678 -0.000043229 13 1 0.000032661 -0.000004006 0.000009208 14 1 0.000011941 0.000002967 -0.000009422 15 6 -0.000185418 0.000007295 0.000135660 16 1 -0.000010961 -0.000000867 0.000020688 17 6 -0.000198742 0.000005268 0.000123835 18 1 -0.000012355 0.000002606 0.000017878 19 6 -0.000415832 -0.000007273 -0.000094664 20 1 -0.000027791 -0.000000304 -0.000018205 21 1 -0.000046218 -0.000001522 -0.000008863 22 8 -0.000464929 -0.000000402 -0.000050333 23 8 -0.000428201 -0.000007272 -0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490497 RMS 0.000139982 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 = 0.000000011 at pt 63 Maximum DWI gradient std dev = 0.026154048 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 10.60868 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.236079 -0.865395 -0.544437 2 6 0 1.589190 -1.421789 0.490746 3 6 0 1.762868 1.401310 0.224453 4 6 0 2.343494 0.587147 -0.669853 5 1 0 2.712188 -1.462778 -1.318306 6 1 0 2.922649 0.967157 -1.508157 7 6 0 0.928874 -0.623888 1.575002 8 1 0 -0.125679 -0.966254 1.665451 9 1 0 1.414194 -0.877773 2.540893 10 6 0 0.946238 0.906172 1.379993 11 1 0 -0.097476 1.269501 1.234890 12 1 0 1.306763 1.389690 2.310953 13 1 0 1.840324 2.485046 0.151390 14 1 0 1.508168 -2.501653 0.605837 15 6 0 -1.085253 0.569277 -1.286465 16 1 0 -0.544985 1.271339 -1.883600 17 6 0 -1.141608 -0.767996 -1.159849 18 1 0 -0.667082 -1.611672 -1.611892 19 6 0 -2.607615 0.112892 0.363783 20 1 0 -3.679069 0.136139 0.125493 21 1 0 -2.344795 0.201039 1.425255 22 8 0 -2.048323 -1.131129 -0.149140 23 8 0 -1.949553 1.188967 -0.366524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341508 0.000000 3 C 2.439892 2.840945 0.000000 4 C 1.461898 2.439629 1.341556 0.000000 5 H 1.087392 2.129665 3.388852 2.181426 0.000000 6 H 2.181372 3.388332 2.129675 1.087466 2.446410 7 C 2.501826 1.499425 2.573123 2.916699 3.500740 8 H 3.235996 2.127961 3.353870 3.736778 4.147629 9 H 3.192947 2.128305 3.268286 3.649450 4.113446 10 C 2.916430 2.573626 1.499106 2.501194 4.001415 11 H 3.628948 3.262152 2.121141 3.170487 4.677432 12 H 3.755301 3.361151 2.135802 3.256393 4.825279 13 H 3.444742 3.929579 1.088954 2.128296 4.301798 14 H 2.128456 1.088998 3.929816 3.444683 2.496248 15 C 3.693255 3.778289 3.329707 3.483796 4.307066 16 H 3.754105 4.176741 3.128413 3.206963 4.290003 17 C 3.434674 3.257172 3.880485 3.771265 3.919128 18 H 3.181939 3.089969 4.284260 3.845232 3.395265 19 C 5.024269 4.470408 4.558570 5.080040 5.797626 20 H 6.036626 5.505916 5.587946 6.091572 6.744572 21 H 5.099154 4.356962 4.444713 5.149623 5.989031 22 O 4.310797 3.704786 4.591079 4.744647 4.913186 23 O 4.666001 4.480364 3.765158 4.345624 5.446969 6 7 8 9 10 6 H 0.000000 7 C 4.001554 0.000000 8 H 4.806471 1.112419 0.000000 9 H 4.698299 1.110377 1.773537 0.000000 10 C 3.500190 1.542535 2.176343 2.179250 0.000000 11 H 4.091072 2.180365 2.277011 2.932844 1.114631 12 H 4.168360 2.176906 2.831790 2.281623 1.109258 13 H 2.495899 3.538769 4.250766 4.147272 2.191277 14 H 4.301439 2.191087 2.479856 2.527896 3.539541 15 C 4.033700 3.697072 3.463011 4.794774 3.369043 16 H 3.501138 4.210235 4.216444 5.294639 3.606679 17 C 4.432861 3.433231 3.008943 4.498852 3.689545 18 H 4.421232 3.698525 3.383882 4.702759 4.230096 19 C 5.900657 3.810073 3.003149 4.679335 3.780456 20 H 6.851429 4.889975 4.026577 5.727434 4.853884 21 H 6.077649 3.379325 2.518878 4.066753 3.366031 22 O 5.564198 3.477594 2.648865 4.391980 3.931443 23 O 5.009079 3.916798 3.478565 4.902987 3.393509 11 12 13 14 15 11 H 0.000000 12 H 1.773201 0.000000 13 H 2.531124 2.479557 0.000000 14 H 4.146734 4.253297 5.018368 0.000000 15 C 2.797007 4.397298 3.781084 4.442663 0.000000 16 H 3.150436 4.586638 3.362137 4.964696 1.068340 17 C 3.313063 4.764095 4.603645 3.625538 1.344436 18 H 4.090205 5.319112 5.116575 3.231425 2.244395 19 C 2.897822 4.554563 5.045432 4.882019 2.291111 20 H 3.917025 5.586246 5.998477 5.839187 2.984814 21 H 2.495655 3.940968 4.935042 4.777166 3.012552 22 O 3.388860 4.864482 5.318704 3.885480 2.261061 23 O 2.449735 4.220517 4.038715 5.149951 1.406173 16 17 18 19 20 16 H 0.000000 17 C 2.244697 0.000000 18 H 2.898359 1.068319 0.000000 19 C 3.263000 2.290546 3.262373 0.000000 20 H 3.891994 2.984674 3.891711 1.097878 0.000000 21 H 3.915786 3.011554 3.914704 1.097072 1.863835 22 O 3.322684 1.405536 2.068427 1.457219 2.083441 23 O 2.069086 2.260940 3.322537 1.457508 2.083687 21 22 23 21 H 0.000000 22 O 2.083576 0.000000 23 O 2.083912 2.332351 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7894142 0.7980030 0.7648390 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.9966188270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000260 0.000001 -0.000113 Rot= 1.000000 0.000020 0.000080 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581337434572E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.70D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=9.54D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.20D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.33D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337111 -0.000000946 0.000059028 2 6 0.000190651 0.000011926 -0.000067938 3 6 0.000306215 -0.000010337 0.000044481 4 6 0.000459850 0.000007179 0.000135316 5 1 0.000031220 0.000000234 0.000007960 6 1 0.000045603 -0.000006634 0.000038596 7 6 0.000152345 0.000022422 -0.000072948 8 1 0.000019614 -0.000003259 0.000001400 9 1 0.000017229 0.000011495 -0.000011273 10 6 0.000022459 0.000020456 -0.000183776 11 1 0.000043561 -0.000023273 -0.000038954 12 1 -0.000041009 -0.000007928 -0.000047880 13 1 0.000031064 -0.000004695 0.000010359 14 1 0.000008514 0.000004345 -0.000011049 15 6 -0.000164891 0.000001797 0.000131516 16 1 -0.000009776 -0.000001555 0.000019988 17 6 -0.000178455 0.000000173 0.000123040 18 1 -0.000011190 0.000002187 0.000017789 19 6 -0.000382293 -0.000007877 -0.000089006 20 1 -0.000024234 -0.000000361 -0.000017314 21 1 -0.000043407 -0.000001385 -0.000009274 22 8 -0.000423563 -0.000002788 -0.000040746 23 8 -0.000386619 -0.000011176 0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459850 RMS 0.000128685 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 = 0.000000025 at pt 10 Maximum DWI gradient std dev = 0.031781818 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 10.86747 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248247 -0.865269 -0.542857 2 6 0 1.595389 -1.421616 0.488604 3 6 0 1.774439 1.401455 0.225658 4 6 0 2.360334 0.587219 -0.665155 5 1 0 2.725696 -1.462607 -1.315940 6 1 0 2.947146 0.967044 -1.498215 7 6 0 0.934404 -0.623396 1.572262 8 1 0 -0.118935 -0.968217 1.666248 9 1 0 1.422930 -0.873636 2.537567 10 6 0 0.946979 0.906183 1.373418 11 1 0 -0.096711 1.264530 1.215655 12 1 0 1.294501 1.393644 2.307223 13 1 0 1.854925 2.485097 0.154819 14 1 0 1.510735 -2.501410 0.601534 15 6 0 -1.090871 0.569198 -1.281936 16 1 0 -0.547648 1.271322 -1.876352 17 6 0 -1.147724 -0.768079 -1.155609 18 1 0 -0.670712 -1.611661 -1.605261 19 6 0 -2.621423 0.112580 0.360745 20 1 0 -3.691794 0.135923 0.117684 21 1 0 -2.363177 0.200492 1.423363 22 8 0 -2.059890 -1.131372 -0.149945 23 8 0 -1.959991 1.188755 -0.366415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341513 0.000000 3 C 2.439907 2.840937 0.000000 4 C 1.461931 2.439614 1.341566 0.000000 5 H 1.087395 2.129708 3.388844 2.181467 0.000000 6 H 2.181408 3.388273 2.129717 1.087477 2.446522 7 C 2.501682 1.499457 2.572746 2.916316 3.500673 8 H 3.239490 2.128690 3.357902 3.741871 4.150879 9 H 3.189080 2.127974 3.262594 3.642835 4.110183 10 C 2.916068 2.573321 1.499112 2.501018 4.000956 11 H 3.623153 3.256868 2.121331 3.167533 4.670357 12 H 3.759691 3.365055 2.136192 3.259041 4.830507 13 H 3.444765 3.929526 1.088934 2.128318 4.301830 14 H 2.128500 1.088979 3.929781 3.444699 2.496387 15 C 3.708590 3.783404 3.342976 3.505932 4.323837 16 H 3.763012 4.175828 3.134879 3.223563 4.301535 17 C 3.452178 3.264233 3.892789 3.792605 3.938459 18 H 3.194702 3.091214 4.290675 3.860844 3.411965 19 C 5.048403 4.489054 4.582908 5.108391 5.821011 20 H 6.059933 5.524293 5.611856 6.119212 6.767182 21 H 5.125144 4.378956 4.471764 5.179095 6.013843 22 O 4.334193 3.721969 4.610679 4.770469 4.936709 23 O 4.686087 4.492863 3.787051 4.372219 5.466898 6 7 8 9 10 6 H 0.000000 7 C 4.001058 0.000000 8 H 4.812475 1.112321 0.000000 9 H 4.690296 1.110447 1.773553 0.000000 10 C 3.500093 1.542501 2.176075 2.179341 0.000000 11 H 4.088845 2.180512 2.277870 2.937434 1.114716 12 H 4.170681 2.176761 2.826135 2.282567 1.109226 13 H 2.495988 3.538253 4.255105 4.140675 2.191419 14 H 4.301441 2.191211 2.477927 2.530925 3.539113 15 C 4.063329 3.697359 3.464115 4.794744 3.364119 16 H 3.528337 4.204685 4.212997 5.288356 3.595587 17 C 4.460493 3.434745 3.010206 4.500995 3.686043 18 H 4.444106 3.694553 3.379534 4.700111 4.222440 19 C 5.932521 3.827968 3.022401 4.697656 3.793259 20 H 6.883126 4.908571 4.047530 5.747647 4.867072 21 H 6.109235 3.402206 2.541947 4.090209 3.384912 22 O 5.593889 3.491394 2.663171 4.406720 3.938722 23 O 5.040845 3.926816 3.489088 4.912303 3.399609 11 12 13 14 15 11 H 0.000000 12 H 1.773038 0.000000 13 H 2.534568 2.477536 0.000000 14 H 4.140451 4.257650 5.018294 0.000000 15 C 2.776653 4.387684 3.796399 4.443473 0.000000 16 H 3.124724 4.572830 3.372130 4.960884 1.068363 17 C 3.295303 4.756965 4.616955 3.627588 1.344433 18 H 4.069339 5.310504 5.124466 3.228050 2.244375 19 C 2.903796 4.556794 5.070398 4.895473 2.291177 20 H 3.924782 5.589193 6.023793 5.852858 2.985208 21 H 2.512407 3.947586 4.961956 4.794046 3.012200 22 O 3.385156 4.864701 5.338305 3.897575 2.261049 23 O 2.445506 4.216875 4.062729 5.157536 1.406200 16 17 18 19 20 16 H 0.000000 17 C 2.244709 0.000000 18 H 2.898314 1.068344 0.000000 19 C 3.263101 2.290562 3.262432 0.000000 20 H 3.892424 2.985094 3.892240 1.097869 0.000000 21 H 3.915475 3.011071 3.914192 1.097077 1.863918 22 O 3.322694 1.405485 2.068439 1.457237 2.083452 23 O 2.069164 2.260929 3.322545 1.457535 2.083734 21 22 23 21 H 0.000000 22 O 2.083540 0.000000 23 O 2.083874 2.332344 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7948452 0.7921992 0.7585760 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.6693846941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000254 0.000006 -0.000121 Rot= 1.000000 0.000019 0.000080 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582126028377E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=9.37D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=3.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.15D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.30D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298065 0.000003009 0.000050305 2 6 0.000160511 0.000015310 -0.000075911 3 6 0.000287594 -0.000007708 0.000052214 4 6 0.000429460 0.000008334 0.000132107 5 1 0.000027061 0.000000579 0.000006257 6 1 0.000041027 -0.000007663 0.000039935 7 6 0.000138999 0.000026055 -0.000067226 8 1 0.000019551 -0.000002027 0.000002636 9 1 0.000016523 0.000011630 -0.000012398 10 6 0.000018239 0.000025480 -0.000174668 11 1 0.000047564 -0.000023241 -0.000035813 12 1 -0.000040880 -0.000010040 -0.000051507 13 1 0.000029584 -0.000005507 0.000011704 14 1 0.000005541 0.000006020 -0.000012445 15 6 -0.000149223 -0.000004345 0.000122781 16 1 -0.000009005 -0.000002242 0.000018634 17 6 -0.000163004 -0.000005521 0.000118324 18 1 -0.000010478 0.000001639 0.000017240 19 6 -0.000349599 -0.000008017 -0.000083109 20 1 -0.000021132 -0.000000377 -0.000016097 21 1 -0.000040246 -0.000001156 -0.000009450 22 8 -0.000386695 -0.000005290 -0.000033033 23 8 -0.000349458 -0.000014923 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429460 RMS 0.000118251 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 = 0.000000030 at pt 15 Maximum DWI gradient std dev = 0.037579710 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 11.12626 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.259933 -0.864997 -0.541526 2 6 0 1.600927 -1.421303 0.486051 3 6 0 1.786378 1.401723 0.227213 4 6 0 2.377380 0.587411 -0.660170 5 1 0 2.738318 -1.462251 -1.314096 6 1 0 2.972166 0.967014 -1.487669 7 6 0 0.939961 -0.622750 1.569526 8 1 0 -0.112086 -0.969959 1.667798 9 1 0 1.432346 -0.869317 2.533901 10 6 0 0.947715 0.906306 1.366761 11 1 0 -0.095733 1.259579 1.195947 12 1 0 1.281759 1.397703 2.303375 13 1 0 1.870310 2.485246 0.158954 14 1 0 1.512058 -2.501000 0.596422 15 6 0 -1.096412 0.568855 -1.277450 16 1 0 -0.550247 1.270951 -1.869238 17 6 0 -1.153818 -0.768410 -1.151263 18 1 0 -0.674387 -1.611968 -1.598442 19 6 0 -2.635116 0.112247 0.357688 20 1 0 -3.704371 0.135707 0.109814 21 1 0 -2.381485 0.200024 1.421433 22 8 0 -2.071387 -1.131715 -0.150607 23 8 0 -1.970248 1.188416 -0.366391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341521 0.000000 3 C 2.439925 2.840926 0.000000 4 C 1.461971 2.439596 1.341580 0.000000 5 H 1.087396 2.129757 3.388830 2.181515 0.000000 6 H 2.181451 3.388204 2.129762 1.087486 2.446659 7 C 2.501509 1.499494 2.572297 2.915854 3.500590 8 H 3.243239 2.129472 3.362190 3.747302 4.154377 9 H 3.184834 2.127627 3.256343 3.635551 4.106606 10 C 2.915646 2.572955 1.499121 2.500817 4.000415 11 H 3.616877 3.251113 2.121554 3.164375 4.662673 12 H 3.764319 3.369173 2.136610 3.261833 4.836010 13 H 3.444794 3.929463 1.088910 2.128347 4.301865 14 H 2.128555 1.088957 3.929734 3.444719 2.496557 15 C 3.723247 3.787651 3.356808 3.528258 4.339572 16 H 3.771234 4.174106 3.141978 3.240381 4.311987 17 C 3.469122 3.270427 3.905692 3.814287 3.956849 18 H 3.207066 3.091686 4.297757 3.876971 3.427802 19 C 5.071991 4.506919 4.607536 5.136821 5.843604 20 H 6.082645 5.541843 5.636036 6.146918 6.788905 21 H 5.150751 4.400369 4.499036 5.208640 6.038101 22 O 4.357096 3.738326 4.630703 4.796517 4.959458 23 O 4.705487 4.504507 3.809214 4.398794 5.485871 6 7 8 9 10 6 H 0.000000 7 C 4.000456 0.000000 8 H 4.818864 1.112211 0.000000 9 H 4.681473 1.110522 1.773565 0.000000 10 C 3.499980 1.542461 2.175815 2.179431 0.000000 11 H 4.086490 2.180684 2.278981 2.942337 1.114793 12 H 4.173126 2.176600 2.820033 2.283681 1.109190 13 H 2.496093 3.537640 4.259688 4.133434 2.191581 14 H 4.301451 2.191358 2.475838 2.534278 3.538593 15 C 4.093416 3.697568 3.465737 4.794721 3.359193 16 H 3.556033 4.199038 4.210022 5.281956 3.584487 17 C 4.488721 3.436251 3.012131 4.503206 3.682603 18 H 4.467748 3.690622 3.375897 4.697458 4.214896 19 C 5.964695 3.845770 3.041914 4.716314 3.805974 20 H 6.915141 4.927051 4.068700 5.768200 4.880127 21 H 6.141069 3.425038 2.565098 4.114168 3.403732 22 O 5.624040 3.505156 2.677988 4.421717 3.945999 23 O 5.072844 3.936675 3.499896 4.921748 3.405571 11 12 13 14 15 11 H 0.000000 12 H 1.772839 0.000000 13 H 2.538294 2.475415 0.000000 14 H 4.133567 4.262231 5.018204 0.000000 15 C 2.756112 4.377783 3.812774 4.442918 0.000000 16 H 3.098721 4.558838 3.383367 4.955824 1.068385 17 C 3.277451 4.749590 4.631231 3.628108 1.344432 18 H 4.048362 5.301773 5.133331 3.223096 2.244355 19 C 2.909900 4.558509 5.096027 4.907658 2.291240 20 H 3.932562 5.591586 6.049778 5.865163 2.985560 21 H 2.529459 3.953683 4.989374 4.809974 3.011879 22 O 3.381524 4.864521 5.358657 3.908205 2.261038 23 O 2.441265 4.212719 4.087499 5.163841 1.406227 16 17 18 19 20 16 H 0.000000 17 C 2.244722 0.000000 18 H 2.898268 1.068369 0.000000 19 C 3.263200 2.290575 3.262487 0.000000 20 H 3.892804 2.985475 3.892725 1.097860 0.000000 21 H 3.915205 3.010614 3.913712 1.097081 1.864004 22 O 3.322704 1.405431 2.068448 1.457256 2.083462 23 O 2.069243 2.260918 3.322553 1.457560 2.083782 21 22 23 21 H 0.000000 22 O 2.083506 0.000000 23 O 2.083830 2.332338 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8003746 0.7865096 0.7524401 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.3491687620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000254 0.000012 -0.000123 Rot= 1.000000 0.000018 0.000079 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582852018923E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=9.16D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.28D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260612 0.000007736 0.000041829 2 6 0.000133523 0.000018531 -0.000081444 3 6 0.000270699 -0.000004458 0.000061635 4 6 0.000399164 0.000008790 0.000128347 5 1 0.000023022 0.000001089 0.000004520 6 1 0.000036365 -0.000008714 0.000040799 7 6 0.000128842 0.000028763 -0.000059415 8 1 0.000019927 -0.000000716 0.000003804 9 1 0.000015850 0.000011563 -0.000013471 10 6 0.000019088 0.000030192 -0.000161444 11 1 0.000051035 -0.000022755 -0.000032100 12 1 -0.000039545 -0.000011903 -0.000053969 13 1 0.000028163 -0.000006487 0.000013178 14 1 0.000002996 0.000008020 -0.000013601 15 6 -0.000137287 -0.000010995 0.000110360 16 1 -0.000008519 -0.000002918 0.000016733 17 6 -0.000151365 -0.000011668 0.000110440 18 1 -0.000010111 0.000000975 0.000016307 19 6 -0.000317762 -0.000007652 -0.000076992 20 1 -0.000018508 -0.000000351 -0.000014648 21 1 -0.000036810 -0.000000836 -0.000009335 22 8 -0.000353598 -0.000007808 -0.000026623 23 8 -0.000315780 -0.000018398 -0.000004914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399164 RMS 0.000108508 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.043723803 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 11.38504 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271054 -0.864541 -0.540471 2 6 0 1.605804 -1.420823 0.483100 3 6 0 1.798766 1.402136 0.229236 4 6 0 2.394580 0.587750 -0.654878 5 1 0 2.749888 -1.461655 -1.312870 6 1 0 2.997578 0.967093 -1.476544 7 6 0 0.945648 -0.621941 1.566887 8 1 0 -0.105036 -0.971414 1.670217 9 1 0 1.442569 -0.864888 2.529945 10 6 0 0.948627 0.906557 1.360195 11 1 0 -0.094341 1.254732 1.176067 12 1 0 1.268852 1.401810 2.299553 13 1 0 1.886590 2.485506 0.163954 14 1 0 1.512119 -2.500387 0.590487 15 6 0 -1.101985 0.568182 -1.273168 16 1 0 -0.552936 1.270129 -1.862499 17 6 0 -1.160014 -0.769051 -1.146925 18 1 0 -0.678294 -1.612677 -1.591564 19 6 0 -2.648642 0.111914 0.354628 20 1 0 -3.716778 0.135526 0.102034 21 1 0 -2.399527 0.199692 1.419444 22 8 0 -2.082855 -1.132168 -0.151140 23 8 0 -1.980345 1.187933 -0.366560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341531 0.000000 3 C 2.439944 2.840911 0.000000 4 C 1.462019 2.439576 1.341595 0.000000 5 H 1.087395 2.129814 3.388808 2.181572 0.000000 6 H 2.181502 3.388123 2.129811 1.087492 2.446825 7 C 2.501302 1.499537 2.571771 2.915304 3.500486 8 H 3.247209 2.130302 3.366693 3.753018 4.158093 9 H 3.180227 2.127271 3.249544 3.627614 4.102736 10 C 2.915155 2.572522 1.499134 2.500588 3.999781 11 H 3.610113 3.244886 2.121808 3.161005 4.654375 12 H 3.769150 3.373469 2.137059 3.264755 4.841746 13 H 3.444829 3.929389 1.088883 2.128384 4.301904 14 H 2.128624 1.088930 3.929676 3.444745 2.496759 15 C 3.737236 3.791139 3.371505 3.550863 4.354163 16 H 3.778822 4.171716 3.150124 3.257582 4.321270 17 C 3.485560 3.275902 3.919470 3.836425 3.974238 18 H 3.219186 3.091625 4.305837 3.893818 3.442805 19 C 5.094907 4.523947 4.632475 5.165231 5.865219 20 H 6.104677 5.558535 5.660539 6.174636 6.809604 21 H 5.175731 4.421028 4.526381 5.238022 6.061525 22 O 4.379466 3.753903 4.651275 4.822789 4.981323 23 O 4.724118 4.515306 3.831779 4.425304 5.503719 6 7 8 9 10 6 H 0.000000 7 C 3.999739 0.000000 8 H 4.825569 1.112090 0.000000 9 H 4.671847 1.110602 1.773573 0.000000 10 C 3.499850 1.542412 2.175567 2.179521 0.000000 11 H 4.083998 2.180875 2.280356 2.947519 1.114859 12 H 4.175689 2.176426 2.813507 2.284990 1.109150 13 H 2.496218 3.536922 4.264469 4.125556 2.191768 14 H 4.301467 2.191530 2.473614 2.537950 3.537971 15 C 4.123942 3.697986 3.468108 4.795009 3.354714 16 H 3.584263 4.193610 4.207756 5.275785 3.573882 17 C 4.517567 3.438055 3.014999 4.505773 3.679630 18 H 4.492268 3.687080 3.373287 4.695113 4.207885 19 C 5.997025 3.863552 3.061749 4.735415 3.818765 20 H 6.947372 4.945479 4.090134 5.789166 4.893205 21 H 6.172875 3.447755 2.588255 4.138628 3.422470 22 O 5.654589 3.519059 2.693502 4.437146 3.953531 23 O 5.104953 3.946554 3.511128 4.931547 3.411705 11 12 13 14 15 11 H 0.000000 12 H 1.772610 0.000000 13 H 2.542295 2.473212 0.000000 14 H 4.126080 4.266993 5.018097 0.000000 15 C 2.735954 4.368081 3.830539 4.441043 0.000000 16 H 3.073017 4.545210 3.396313 4.949584 1.068408 17 C 3.260007 4.742387 4.646756 3.627178 1.344431 18 H 4.027756 5.293327 5.143499 3.216720 2.244334 19 C 2.916376 4.559969 5.122365 4.918504 2.291298 20 H 3.940586 5.593663 6.076510 5.876052 2.985886 21 H 2.546807 3.959379 5.017170 4.824787 3.011571 22 O 3.378306 4.864244 5.379902 3.917381 2.261027 23 O 2.437451 4.208465 4.113189 5.168844 1.406253 16 17 18 19 20 16 H 0.000000 17 C 2.244737 0.000000 18 H 2.898222 1.068393 0.000000 19 C 3.263295 2.290584 3.262537 0.000000 20 H 3.893149 2.985833 3.893183 1.097851 0.000000 21 H 3.914957 3.010167 3.913246 1.097086 1.864091 22 O 3.322714 1.405374 2.068454 1.457277 2.083470 23 O 2.069320 2.260907 3.322558 1.457583 2.083829 21 22 23 21 H 0.000000 22 O 2.083474 0.000000 23 O 2.083781 2.332334 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8058988 0.7808929 0.7464121 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.0319728218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000257 0.000018 -0.000121 Rot= 1.000000 0.000016 0.000076 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583518559183E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=9.78D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=8.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=3.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.04D-08 Max=5.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.26D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=2.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224891 0.000013245 0.000033401 2 6 0.000109261 0.000021530 -0.000084705 3 6 0.000254960 -0.000000703 0.000072119 4 6 0.000369047 0.000008415 0.000123869 5 1 0.000019111 0.000001815 0.000002806 6 1 0.000031723 -0.000009776 0.000041150 7 6 0.000121211 0.000030380 -0.000050127 8 1 0.000020747 0.000000614 0.000004866 9 1 0.000015150 0.000011333 -0.000014584 10 6 0.000023336 0.000034471 -0.000145233 11 1 0.000053822 -0.000021918 -0.000028096 12 1 -0.000037301 -0.000013456 -0.000055317 13 1 0.000026756 -0.000007700 0.000014723 14 1 0.000000844 0.000010368 -0.000014508 15 6 -0.000127961 -0.000017979 0.000095338 16 1 -0.000008196 -0.000003573 0.000014432 17 6 -0.000142564 -0.000018064 0.000100209 18 1 -0.000009985 0.000000218 0.000015076 19 6 -0.000286871 -0.000006779 -0.000070678 20 1 -0.000016347 -0.000000279 -0.000013058 21 1 -0.000033192 -0.000000438 -0.000008914 22 8 -0.000323724 -0.000010221 -0.000021093 23 8 -0.000284717 -0.000021502 -0.000011677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369047 RMS 0.000099388 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 = 0.000000035 at pt 19 Maximum DWI gradient std dev = 0.050106366 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 11.64382 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.281516 -0.863861 -0.539729 2 6 0 1.610010 -1.420148 0.479762 3 6 0 1.811663 1.402711 0.231839 4 6 0 2.411873 0.588265 -0.649268 5 1 0 2.760222 -1.460758 -1.312371 6 1 0 3.023243 0.967304 -1.464868 7 6 0 0.951564 -0.620968 1.564437 8 1 0 -0.097685 -0.972536 1.673639 9 1 0 1.453742 -0.860409 2.525742 10 6 0 0.949864 0.906948 1.353881 11 1 0 -0.092378 1.250045 1.156266 12 1 0 1.256030 1.405923 2.295902 13 1 0 1.903862 2.485889 0.169982 14 1 0 1.510897 -2.499533 0.583712 15 6 0 -1.107674 0.567110 -1.269243 16 1 0 -0.555836 1.268754 -1.856367 17 6 0 -1.166422 -0.770065 -1.142698 18 1 0 -0.682611 -1.613880 -1.584753 19 6 0 -2.661936 0.111610 0.351583 20 1 0 -3.728984 0.135426 0.094492 21 1 0 -2.417111 0.199553 1.417384 22 8 0 -2.094327 -1.132735 -0.151551 23 8 0 -1.990273 1.187291 -0.367023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341543 0.000000 3 C 2.439965 2.840892 0.000000 4 C 1.462074 2.439552 1.341613 0.000000 5 H 1.087392 2.129877 3.388776 2.181638 0.000000 6 H 2.181561 3.388030 2.129864 1.087497 2.447023 7 C 2.501056 1.499587 2.571160 2.914658 3.500359 8 H 3.251370 2.131178 3.371379 3.758973 4.162001 9 H 3.175269 2.126914 3.242193 3.619027 4.098588 10 C 2.914587 2.572014 1.499152 2.500327 3.999041 11 H 3.602828 3.238166 2.122084 3.157401 4.645422 12 H 3.774168 3.377920 2.137544 3.267807 4.847689 13 H 3.444871 3.929305 1.088853 2.128432 4.301946 14 H 2.128708 1.088899 3.929604 3.444777 2.496997 15 C 3.750530 3.793945 3.387330 3.573797 4.367462 16 H 3.785782 4.168763 3.159684 3.275279 4.329250 17 C 3.501520 3.280787 3.934374 3.859110 3.990536 18 H 3.231200 3.091257 4.315233 3.911573 3.456984 19 C 5.117001 4.540070 4.657722 5.193500 5.885650 20 H 6.125921 5.574325 5.685388 6.202287 6.829118 21 H 5.199830 4.440751 4.553639 5.266995 6.083829 22 O 4.401247 3.768723 4.672498 4.849268 5.002174 23 O 4.741859 4.525242 3.854835 4.451672 5.520239 6 7 8 9 10 6 H 0.000000 7 C 3.998894 0.000000 8 H 4.832536 1.111957 0.000000 9 H 4.661421 1.110686 1.773577 0.000000 10 C 3.499699 1.542356 2.175331 2.179610 0.000000 11 H 4.081346 2.181079 2.282011 2.952960 1.114915 12 H 4.178375 2.176242 2.806568 2.286521 1.109107 13 H 2.496367 3.536090 4.269412 4.117028 2.191982 14 H 4.301492 2.191731 2.471275 2.541944 3.537235 15 C 4.154865 3.698882 3.471476 4.795891 3.351079 16 H 3.613026 4.188699 4.206451 5.270163 3.564229 17 C 4.547036 3.440447 3.019098 4.508977 3.677492 18 H 4.517769 3.684264 3.372030 4.693388 4.201800 19 C 6.029343 3.881375 3.081979 4.755060 3.831745 20 H 6.979699 4.963909 4.111888 5.810620 4.906417 21 H 6.204375 3.470280 2.611359 4.163589 3.441069 22 O 5.685463 3.533266 2.709901 4.453185 3.961532 23 O 5.137023 3.956607 3.522931 4.941903 3.418261 11 12 13 14 15 11 H 0.000000 12 H 1.772364 0.000000 13 H 2.546574 2.470940 0.000000 14 H 4.117967 4.271902 5.017970 0.000000 15 C 2.716674 4.359010 3.849991 4.437866 0.000000 16 H 3.048131 4.532440 3.411396 4.942202 1.068430 17 C 3.243402 4.735734 4.663797 3.624857 1.344433 18 H 4.007946 5.285549 5.155292 3.209066 2.244313 19 C 2.923385 4.561369 5.149436 4.927930 2.291350 20 H 3.949005 5.595600 6.104042 5.885465 2.986200 21 H 2.564391 3.964730 5.045210 4.838319 3.011260 22 O 3.375771 4.864125 5.402160 3.925097 2.261016 23 O 2.434410 4.204457 4.139929 5.172500 1.406274 16 17 18 19 20 16 H 0.000000 17 C 2.244753 0.000000 18 H 2.898175 1.068414 0.000000 19 C 3.263385 2.290587 3.262582 0.000000 20 H 3.893475 2.986181 3.893625 1.097840 0.000000 21 H 3.914713 3.009719 3.912782 1.097090 1.864180 22 O 3.322725 1.405315 2.068456 1.457299 2.083476 23 O 2.069393 2.260894 3.322560 1.457606 2.083874 21 22 23 21 H 0.000000 22 O 2.083445 0.000000 23 O 2.083729 2.332333 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8113146 0.7753200 0.7404826 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7146432420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000264 0.000025 -0.000115 Rot= 1.000000 0.000012 0.000071 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584129047218E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.30D-05 Max=9.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=8.64D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.74D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.98D-08 Max=5.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.23D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191160 0.000019525 0.000024901 2 6 0.000087265 0.000024258 -0.000085880 3 6 0.000239895 0.000003362 0.000083040 4 6 0.000339431 0.000007133 0.000118701 5 1 0.000015332 0.000002820 0.000001194 6 1 0.000027216 -0.000010855 0.000041021 7 6 0.000115594 0.000030850 -0.000039887 8 1 0.000022108 0.000001930 0.000005813 9 1 0.000014366 0.000011037 -0.000015910 10 6 0.000029197 0.000038241 -0.000127379 11 1 0.000055965 -0.000020914 -0.000024067 12 1 -0.000034551 -0.000014722 -0.000055820 13 1 0.000025325 -0.000009232 0.000016275 14 1 -0.000000972 0.000013095 -0.000015167 15 6 -0.000120203 -0.000025105 0.000078882 16 1 -0.000007931 -0.000004212 0.000011907 17 6 -0.000135733 -0.000024456 0.000088491 18 1 -0.000010010 -0.000000606 0.000013633 19 6 -0.000257109 -0.000005431 -0.000064231 20 1 -0.000014606 -0.000000148 -0.000011419 21 1 -0.000029500 0.000000011 -0.000008217 22 8 -0.000296697 -0.000012412 -0.000016206 23 8 -0.000255543 -0.000024169 -0.000019675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339431 RMS 0.000090910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 19 Maximum DWI gradient std dev = 0.056752559 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 11.90257 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291205 -0.862914 -0.539344 2 6 0 1.613523 -1.419251 0.476044 3 6 0 1.825102 1.403465 0.235124 4 6 0 2.429178 0.588980 -0.643332 5 1 0 2.769118 -1.459493 -1.312716 6 1 0 3.049022 0.967671 -1.452677 7 6 0 0.957800 -0.619829 1.562270 8 1 0 -0.089925 -0.973311 1.678232 9 1 0 1.466031 -0.855918 2.521323 10 6 0 0.951522 0.907487 1.347957 11 1 0 -0.089747 1.245538 1.136726 12 1 0 1.243446 1.410024 2.292546 13 1 0 1.922193 2.486396 0.177190 14 1 0 1.508359 -2.498397 0.576077 15 6 0 -1.113529 0.565571 -1.265811 16 1 0 -0.559023 1.266723 -1.851046 17 6 0 -1.173131 -0.771514 -1.138682 18 1 0 -0.687499 -1.615667 -1.578131 19 6 0 -2.674920 0.111364 0.348576 20 1 0 -3.740939 0.135468 0.087325 21 1 0 -2.434037 0.199662 1.415252 22 8 0 -2.105823 -1.133422 -0.151846 23 8 0 -1.999990 1.186475 -0.367861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341558 0.000000 3 C 2.439985 2.840869 0.000000 4 C 1.462138 2.439527 1.341633 0.000000 5 H 1.087388 2.129949 3.388732 2.181714 0.000000 6 H 2.181629 3.387923 2.129923 1.087498 2.447256 7 C 2.500768 1.499644 2.570456 2.913907 3.500207 8 H 3.255704 2.132100 3.376233 3.765142 4.166086 9 H 3.169960 2.126561 3.234262 3.609768 4.094166 10 C 2.913928 2.571417 1.499177 2.500029 3.998178 11 H 3.594957 3.230902 2.122374 3.153515 4.635738 12 H 3.779371 3.382518 2.138072 3.271002 4.853835 13 H 3.444920 3.929208 1.088817 2.128492 4.301993 14 H 2.128807 1.088863 3.929517 3.444817 2.497274 15 C 3.763050 3.796102 3.404472 3.597055 4.379273 16 H 3.792060 4.165304 3.170939 3.293517 4.335732 17 C 3.516986 3.285170 3.950605 3.882390 4.005613 18 H 3.243207 3.090779 4.326224 3.930394 3.470308 19 C 5.138095 4.555192 4.683225 5.221477 5.904662 20 H 6.146238 5.589142 5.710557 6.229757 6.847251 21 H 5.222780 4.459342 4.580623 5.295300 6.104706 22 O 4.422351 3.782787 4.694434 4.875907 5.021852 23 O 4.758546 4.534254 3.878402 4.477769 5.535186 6 7 8 9 10 6 H 0.000000 7 C 3.997908 0.000000 8 H 4.839730 1.111811 0.000000 9 H 4.650163 1.110774 1.773579 0.000000 10 C 3.499526 1.542291 2.175107 2.179703 0.000000 11 H 4.078491 2.181292 2.283970 2.958660 1.114961 12 H 4.181205 2.176051 2.799204 2.288313 1.109058 13 H 2.496545 3.535129 4.274496 4.107811 2.192226 14 H 4.301525 2.191964 2.468834 2.546273 3.536369 15 C 4.186101 3.700490 3.476106 4.797619 3.348601 16 H 3.642268 4.184562 4.206377 5.265364 3.555899 17 C 4.577110 3.443693 3.024742 4.513085 3.676489 18 H 4.544333 3.682502 3.372479 4.692593 4.196985 19 C 6.061459 3.899276 3.102693 4.775347 3.844952 20 H 7.011971 4.982377 4.134039 5.832643 4.919796 21 H 6.235287 3.492527 2.634366 4.189054 3.459416 22 O 5.716571 3.547923 2.727391 4.470009 3.970148 23 O 5.168871 3.966946 3.535466 4.952985 3.425389 11 12 13 14 15 11 H 0.000000 12 H 1.772111 0.000000 13 H 2.551145 2.468604 0.000000 14 H 4.109175 4.276938 5.017822 0.000000 15 C 2.698643 4.350901 3.871361 4.433368 0.000000 16 H 3.024476 4.520927 3.428962 4.933672 1.068453 17 C 3.227957 4.729934 4.682578 3.621176 1.344437 18 H 3.989267 5.278777 5.169001 3.200252 2.244292 19 C 2.930981 4.562798 5.177220 4.935832 2.291395 20 H 3.957865 5.597462 6.132373 5.893322 2.986511 21 H 2.582079 3.969698 5.073332 4.850384 3.010936 22 O 3.374082 4.864336 5.425520 3.931328 2.261005 23 O 2.432345 4.200907 4.167781 5.174728 1.406289 16 17 18 19 20 16 H 0.000000 17 C 2.244772 0.000000 18 H 2.898131 1.068433 0.000000 19 C 3.263467 2.290586 3.262619 0.000000 20 H 3.893791 2.986527 3.894061 1.097829 0.000000 21 H 3.914461 3.009260 3.912309 1.097096 1.864270 22 O 3.322735 1.405254 2.068452 1.457322 2.083479 23 O 2.069460 2.260881 3.322558 1.457627 2.083918 21 22 23 21 H 0.000000 22 O 2.083418 0.000000 23 O 2.083673 2.332335 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8165248 0.7697792 0.7346567 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3953173762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000274 0.000033 -0.000105 Rot= 1.000000 0.000009 0.000065 0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584687553552E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.34D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.85D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=9.33D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=8.50D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=3.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=6.95D-08 Max=5.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.21D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159719 0.000026555 0.000016266 2 6 0.000067102 0.000026721 -0.000085111 3 6 0.000225195 0.000007499 0.000093784 4 6 0.000310746 0.000004919 0.000113049 5 1 0.000011675 0.000004175 -0.000000213 6 1 0.000022947 -0.000011966 0.000040507 7 6 0.000111616 0.000030208 -0.000029119 8 1 0.000024213 0.000003239 0.000006643 9 1 0.000013407 0.000010805 -0.000017718 10 6 0.000035045 0.000041464 -0.000109203 11 1 0.000057664 -0.000019958 -0.000020211 12 1 -0.000031709 -0.000015796 -0.000055891 13 1 0.000023851 -0.000011179 0.000017776 14 1 -0.000002514 0.000016231 -0.000015572 15 6 -0.000113158 -0.000032190 0.000062156 16 1 -0.000007645 -0.000004843 0.000009347 17 6 -0.000130170 -0.000030596 0.000076089 18 1 -0.000010109 -0.000001461 0.000012072 19 6 -0.000228746 -0.000003681 -0.000057778 20 1 -0.000013212 0.000000054 -0.000009811 21 1 -0.000025849 0.000000477 -0.000007316 22 8 -0.000272319 -0.000014277 -0.000011905 23 8 -0.000227747 -0.000026398 -0.000027842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310746 RMS 0.000083146 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 = 0.000000039 at pt 17 Maximum DWI gradient std dev = 0.063994372 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 12.16131 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299998 -0.861662 -0.539364 2 6 0 1.616307 -1.418104 0.471955 3 6 0 1.839075 1.404405 0.239171 4 6 0 2.446398 0.589917 -0.637078 5 1 0 2.776363 -1.457793 -1.314025 6 1 0 3.074768 0.968207 -1.440008 7 6 0 0.964442 -0.618527 1.560476 8 1 0 -0.081638 -0.973752 1.684194 9 1 0 1.479626 -0.851419 2.516705 10 6 0 0.953639 0.908174 1.342525 11 1 0 -0.086417 1.241180 1.117553 12 1 0 1.231140 1.414119 2.289575 13 1 0 1.941607 2.487024 0.185706 14 1 0 1.504461 -2.496935 0.567575 15 6 0 -1.119557 0.563504 -1.262983 16 1 0 -0.562512 1.263940 -1.846702 17 6 0 -1.180203 -0.773455 -1.134964 18 1 0 -0.693092 -1.618126 -1.571814 19 6 0 -2.687496 0.111211 0.345638 20 1 0 -3.752573 0.135729 0.080659 21 1 0 -2.450110 0.200056 1.413058 22 8 0 -2.117348 -1.134227 -0.152029 23 8 0 -2.009413 1.185478 -0.369128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341576 0.000000 3 C 2.440005 2.840841 0.000000 4 C 1.462212 2.439499 1.341657 0.000000 5 H 1.087381 2.130031 3.388673 2.181801 0.000000 6 H 2.181708 3.387801 2.129988 1.087497 2.447529 7 C 2.500430 1.499710 2.569647 2.913036 3.500027 8 H 3.260209 2.133070 3.381252 3.771516 4.170346 9 H 3.164280 2.126221 3.225695 3.599784 4.089463 10 C 2.913160 2.570718 1.499210 2.499688 3.997171 11 H 3.586404 3.223021 2.122667 3.149290 4.625207 12 H 3.784776 3.387268 2.138653 3.274364 4.860198 13 H 3.444977 3.929095 1.088777 2.128568 4.302046 14 H 2.128923 1.088820 3.929412 3.444865 2.497593 15 C 3.774663 3.797596 3.423024 3.620566 4.389356 16 H 3.797536 4.161344 3.184057 3.312256 4.340468 17 C 3.531900 3.289108 3.968295 3.906265 4.019302 18 H 3.255269 3.090360 4.339036 3.950390 3.482711 19 C 5.157984 4.569189 4.708878 5.248977 5.921994 20 H 6.165454 5.602890 5.735956 6.256890 6.863778 21 H 5.244303 4.476591 4.607122 5.322672 6.123844 22 O 4.442664 3.796067 4.717094 4.902624 5.040172 23 O 4.773969 4.542236 3.902412 4.503414 5.548276 6 7 8 9 10 6 H 0.000000 7 C 3.996762 0.000000 8 H 4.847138 1.111653 0.000000 9 H 4.638006 1.110867 1.773579 0.000000 10 C 3.499325 1.542218 2.174898 2.179800 0.000000 11 H 4.075380 2.181513 2.286270 2.964640 1.114999 12 H 4.184207 2.175859 2.791379 2.290413 1.109005 13 H 2.496759 3.534020 4.279715 4.097827 2.192505 14 H 4.301566 2.192234 2.466299 2.550970 3.535353 15 C 4.217521 3.702996 3.482282 4.800396 3.347479 16 H 3.671874 4.181403 4.207818 5.261596 3.549148 17 C 4.607734 3.448029 3.032263 4.518346 3.676834 18 H 4.572008 3.682100 3.375008 4.693030 4.193719 19 C 6.093165 3.917270 3.124000 4.796362 3.858342 20 H 7.044006 5.000899 4.156686 5.855312 4.933296 21 H 6.265326 3.514395 2.657254 4.215028 3.477343 22 O 5.747798 3.563152 2.746194 4.487799 3.979454 23 O 5.200277 3.977640 3.548905 4.964914 3.433123 11 12 13 14 15 11 H 0.000000 12 H 1.771864 0.000000 13 H 2.556041 2.466203 0.000000 14 H 4.099619 4.282094 5.017647 0.000000 15 C 2.682084 4.343961 3.894786 4.427494 0.000000 16 H 3.002331 4.510934 3.449235 4.923951 1.068475 17 C 3.213869 4.725201 4.703253 3.616136 1.344443 18 H 3.971949 5.273282 5.184860 3.190381 2.244272 19 C 2.939098 4.564227 5.205637 4.942083 2.291433 20 H 3.967098 5.599195 6.161437 5.899526 2.986827 21 H 2.599674 3.974145 5.101352 4.860785 3.010592 22 O 3.373289 4.864963 5.450013 3.936026 2.260995 23 O 2.431304 4.197876 4.196715 5.175412 1.406297 16 17 18 19 20 16 H 0.000000 17 C 2.244792 0.000000 18 H 2.898089 1.068449 0.000000 19 C 3.263541 2.290579 3.262649 0.000000 20 H 3.894107 2.986878 3.894496 1.097817 0.000000 21 H 3.914193 3.008788 3.911823 1.097101 1.864359 22 O 3.322746 1.405190 2.068442 1.457346 2.083480 23 O 2.069517 2.260866 3.322551 1.457648 2.083960 21 22 23 21 H 0.000000 22 O 2.083396 0.000000 23 O 2.083617 2.332341 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8214445 0.7642781 0.7289540 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0736352304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000285 0.000041 -0.000093 Rot= 1.000000 0.000004 0.000057 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585198916762E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.85D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=9.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=8.64D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.69D-07 Max=3.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=6.93D-08 Max=5.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.20D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130890 0.000034281 0.000007512 2 6 0.000048399 0.000028969 -0.000082450 3 6 0.000210733 0.000011458 0.000103777 4 6 0.000283389 0.000001835 0.000107198 5 1 0.000008113 0.000005959 -0.000001284 6 1 0.000018990 -0.000013123 0.000039723 7 6 0.000108993 0.000028522 -0.000018163 8 1 0.000027334 0.000004590 0.000007318 9 1 0.000012126 0.000010774 -0.000020327 10 6 0.000039743 0.000044134 -0.000091756 11 1 0.000059179 -0.000019236 -0.000016613 12 1 -0.000029083 -0.000016817 -0.000055959 13 1 0.000022326 -0.000013619 0.000019169 14 1 -0.000003835 0.000019787 -0.000015705 15 6 -0.000106271 -0.000039073 0.000046142 16 1 -0.000007296 -0.000005484 0.000006934 17 6 -0.000125392 -0.000036266 0.000063706 18 1 -0.000010244 -0.000002307 0.000010472 19 6 -0.000202084 -0.000001638 -0.000051513 20 1 -0.000012070 0.000000340 -0.000008302 21 1 -0.000022347 0.000000923 -0.000006310 22 8 -0.000250526 -0.000015749 -0.000008285 23 8 -0.000201068 -0.000028259 -0.000035285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283389 RMS 0.000076181 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 = 0.000000042 at pt 7 Maximum DWI gradient std dev = 0.072309514 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 12.42003 # 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 2.307765 -0.860068 -0.539831 2 6 0 1.618328 -1.416683 0.467512 3 6 0 1.853531 1.405534 0.244026 4 6 0 2.463417 0.591090 -0.630524 5 1 0 2.781752 -1.455595 -1.316403 6 1 0 3.100325 0.968916 -1.426912 7 6 0 0.971559 -0.617063 1.559142 8 1 0 -0.072702 -0.973899 1.691734 9 1 0 1.494714 -0.846883 2.511893 10 6 0 0.956202 0.909005 1.337651 11 1 0 -0.082414 1.236908 1.098796 12 1 0 1.219079 1.418233 2.287039 13 1 0 1.962063 2.487759 0.195609 14 1 0 1.499167 -2.495106 0.558218 15 6 0 -1.125723 0.560859 -1.260834 16 1 0 -0.566261 1.260329 -1.843439 17 6 0 -1.187667 -0.775934 -1.131621 18 1 0 -0.699496 -1.621325 -1.565916 19 6 0 -2.699559 0.111180 0.342797 20 1 0 -3.763802 0.136297 0.074594 21 1 0 -2.465146 0.200754 1.410819 22 8 0 -2.128896 -1.135148 -0.152115 23 8 0 -2.018425 1.184294 -0.370843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341598 0.000000 3 C 2.440024 2.840806 0.000000 4 C 1.462297 2.439470 1.341685 0.000000 5 H 1.087372 2.130122 3.388597 2.181899 0.000000 6 H 2.181799 3.387660 2.130061 1.087492 2.447847 7 C 2.500038 1.499786 2.568717 2.912029 3.499813 8 H 3.264884 2.134095 3.386434 3.778091 4.174785 9 H 3.158204 2.125900 3.216420 3.589003 4.084464 10 C 2.912264 2.569898 1.499253 2.499296 3.995994 11 H 3.577061 3.214434 2.122958 3.144660 4.613697 12 H 3.790395 3.392172 2.139297 3.277914 4.866788 13 H 3.445044 3.928963 1.088730 2.128663 4.302105 14 H 2.129059 1.088771 3.929285 3.444922 2.497962 15 C 3.785198 3.798377 3.442969 3.644192 4.397447 16 H 3.802040 4.156840 3.199061 3.331366 4.343179 17 C 3.546173 3.292627 3.987492 3.930683 4.031424 18 H 3.267412 3.090148 4.353816 3.971619 3.494111 19 C 5.176452 4.581929 4.734527 5.275793 5.937382 20 H 6.183380 5.615466 5.761432 6.283493 6.878464 21 H 5.264130 4.492292 4.632912 5.348848 6.140942 22 O 4.462058 3.808528 4.740435 4.929312 5.056948 23 O 4.787891 4.549054 3.926711 4.528381 5.559209 6 7 8 9 10 6 H 0.000000 7 C 3.995435 0.000000 8 H 4.854749 1.111482 0.000000 9 H 4.624857 1.110965 1.773580 0.000000 10 C 3.499095 1.542134 2.174705 2.179904 0.000000 11 H 4.071959 2.181740 2.288960 2.970919 1.115031 12 H 4.187410 2.175668 2.783053 2.292878 1.108943 13 H 2.497018 3.532739 4.285059 4.086983 2.192825 14 H 4.301616 2.192547 2.463676 2.556072 3.534161 15 C 4.248950 3.706529 3.490271 4.804362 3.347796 16 H 3.701658 4.179361 4.211036 5.258981 3.544102 17 C 4.638812 3.453651 3.041985 4.524975 3.678654 18 H 4.600795 3.683335 3.379987 4.694981 4.192207 19 C 6.124234 3.935346 3.146015 4.818173 3.871801 20 H 7.075593 5.019470 4.179940 5.878696 4.946799 21 H 6.294224 3.535783 2.680021 4.241509 3.494652 22 O 5.779009 3.579055 2.766535 4.506727 3.989460 23 O 5.230992 3.988701 3.563406 4.977750 3.441386 11 12 13 14 15 11 H 0.000000 12 H 1.771633 0.000000 13 H 2.561300 2.463735 0.000000 14 H 4.089199 4.287364 5.017439 0.000000 15 C 2.667094 4.338270 3.920279 4.420172 0.000000 16 H 2.981846 4.502580 3.472280 4.912967 1.068496 17 C 3.201231 4.721655 4.725889 3.609735 1.344451 18 H 3.956131 5.269260 5.203022 3.179553 2.244253 19 C 2.947584 4.565544 5.234550 4.946558 2.291463 20 H 3.976551 5.600658 6.191086 5.903983 2.987152 21 H 2.616942 3.977880 5.129065 4.869329 3.010225 22 O 3.373354 4.866021 5.475611 3.939150 2.260985 23 O 2.431203 4.195294 4.226603 5.174417 1.406297 16 17 18 19 20 16 H 0.000000 17 C 2.244815 0.000000 18 H 2.898051 1.068461 0.000000 19 C 3.263607 2.290567 3.262669 0.000000 20 H 3.894427 2.987238 3.894930 1.097805 0.000000 21 H 3.913906 3.008300 3.911322 1.097107 1.864446 22 O 3.322757 1.405126 2.068426 1.457370 2.083479 23 O 2.069566 2.260849 3.322540 1.457669 2.083999 21 22 23 21 H 0.000000 22 O 2.083377 0.000000 23 O 2.083562 2.332350 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8260060 0.7588401 0.7234051 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7506095564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000296 0.000049 -0.000079 Rot= 1.000000 0.000000 0.000048 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585668527315E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.27D-05 Max=8.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=8.77D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.66D-07 Max=3.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.91D-08 Max=5.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.19D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104980 0.000042569 -0.000001189 2 6 0.000030955 0.000031082 -0.000077893 3 6 0.000196535 0.000014999 0.000112461 4 6 0.000257630 -0.000001955 0.000101371 5 1 0.000004632 0.000008228 -0.000001878 6 1 0.000015375 -0.000014313 0.000038750 7 6 0.000107432 0.000025837 -0.000007327 8 1 0.000031700 0.000006058 0.000007736 9 1 0.000010331 0.000011033 -0.000024020 10 6 0.000042823 0.000046228 -0.000075624 11 1 0.000060682 -0.000018816 -0.000013256 12 1 -0.000026794 -0.000017881 -0.000056283 13 1 0.000020747 -0.000016549 0.000020375 14 1 -0.000004980 0.000023741 -0.000015544 15 6 -0.000099246 -0.000045642 0.000031599 16 1 -0.000006885 -0.000006156 0.000004810 17 6 -0.000121177 -0.000041308 0.000051844 18 1 -0.000010401 -0.000003101 0.000008908 19 6 -0.000177405 0.000000560 -0.000045655 20 1 -0.000011071 0.000000715 -0.000006940 21 1 -0.000019082 0.000001310 -0.000005310 22 8 -0.000231324 -0.000016780 -0.000005542 23 8 -0.000175457 -0.000029859 -0.000041390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257630 RMS 0.000070082 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 = 0.000000043 at pt 19 Maximum DWI gradient std dev = 0.082218384 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 12.67873 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314404 -0.858106 -0.540775 2 6 0 1.619562 -1.414968 0.462747 3 6 0 1.868377 1.406846 0.249694 4 6 0 2.480110 0.592500 -0.623708 5 1 0 2.785133 -1.452843 -1.319914 6 1 0 3.125528 0.969789 -1.413459 7 6 0 0.979199 -0.615442 1.558335 8 1 0 -0.063014 -0.973798 1.701006 9 1 0 1.511420 -0.842272 2.506890 10 6 0 0.959166 0.909970 1.333376 11 1 0 -0.077793 1.232650 1.080499 12 1 0 1.207213 1.422394 2.284950 13 1 0 1.983455 2.488577 0.206913 14 1 0 1.492478 -2.492868 0.548058 15 6 0 -1.131957 0.557603 -1.259396 16 1 0 -0.570176 1.255834 -1.841295 17 6 0 -1.195533 -0.778981 -1.128716 18 1 0 -0.706789 -1.625316 -1.560543 19 6 0 -2.711011 0.111299 0.340076 20 1 0 -3.774542 0.137268 0.069194 21 1 0 -2.478999 0.201743 1.408556 22 8 0 -2.140463 -1.136180 -0.152133 23 8 0 -2.026890 1.182924 -0.372986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341624 0.000000 3 C 2.440039 2.840763 0.000000 4 C 1.462394 2.439437 1.341717 0.000000 5 H 1.087361 2.130227 3.388499 2.182011 0.000000 6 H 2.181903 3.387498 2.130146 1.087483 2.448216 7 C 2.499584 1.499874 2.567650 2.910871 3.499565 8 H 3.269722 2.135177 3.391761 3.784846 4.179399 9 H 3.151713 2.125605 3.206382 3.577370 4.079163 10 C 2.911220 2.568940 1.499306 2.498846 3.994619 11 H 3.566847 3.205076 2.123242 3.139582 4.601108 12 H 3.796218 3.397216 2.140011 3.281658 4.873588 13 H 3.445120 3.928808 1.088676 2.128780 4.302171 14 H 2.129217 1.088713 3.929133 3.444989 2.498385 15 C 3.794477 3.798378 3.464184 3.667744 4.403311 16 H 3.805378 4.151716 3.215833 3.350638 4.343601 17 C 3.559718 3.295754 4.008167 3.955546 4.041825 18 H 3.279656 3.090284 4.370634 3.994082 3.504450 19 C 5.193307 4.593300 4.759980 5.301714 5.950605 20 H 6.199847 5.626783 5.786791 6.309360 6.891111 21 H 5.282034 4.506274 4.657780 5.373597 6.155752 22 O 4.480424 3.820155 4.764372 4.955846 5.072029 23 O 4.800083 4.554570 3.951073 4.552418 5.567720 6 7 8 9 10 6 H 0.000000 7 C 3.993901 0.000000 8 H 4.862532 1.111297 0.000000 9 H 4.610645 1.111066 1.773581 0.000000 10 C 3.498829 1.542040 2.174531 2.180016 0.000000 11 H 4.068192 2.181972 2.292086 2.977497 1.115058 12 H 4.190825 2.175484 2.774203 2.295759 1.108873 13 H 2.497329 3.531261 4.290500 4.075201 2.193191 14 H 4.301673 2.192908 2.460979 2.561611 3.532768 15 C 4.280165 3.711148 3.500258 4.809574 3.349541 16 H 3.731366 4.178483 4.216203 5.257547 3.540769 17 C 4.670208 3.460701 3.054158 4.533126 3.682008 18 H 4.630643 3.686435 3.387716 4.698683 4.192594 19 C 6.154435 3.953474 3.168825 4.840796 3.885193 20 H 7.106498 5.038072 4.203893 5.902817 4.960163 21 H 6.321739 3.556593 2.702666 4.268459 3.511156 22 O 5.810051 3.595714 2.788599 4.526923 4.000145 23 O 5.260743 4.000087 3.579065 4.991467 3.450030 11 12 13 14 15 11 H 0.000000 12 H 1.771425 0.000000 13 H 2.566953 2.461206 0.000000 14 H 4.077834 4.292720 5.017193 0.000000 15 C 2.653687 4.333816 3.947723 4.411340 0.000000 16 H 2.963082 4.495859 3.497977 4.900645 1.068518 17 C 3.190083 4.719360 4.750453 3.601997 1.344462 18 H 3.941916 5.266854 5.223545 3.167905 2.244235 19 C 2.956264 4.566616 5.263763 4.949168 2.291486 20 H 3.986045 5.601696 6.221105 5.906643 2.987489 21 H 2.633663 3.980730 5.156263 4.875860 3.009838 22 O 3.374217 4.867505 5.502224 3.940702 2.260976 23 O 2.431887 4.193017 4.257215 5.171627 1.406290 16 17 18 19 20 16 H 0.000000 17 C 2.244841 0.000000 18 H 2.898018 1.068470 0.000000 19 C 3.263666 2.290550 3.262681 0.000000 20 H 3.894755 2.987606 3.895363 1.097793 0.000000 21 H 3.913597 3.007798 3.910807 1.097114 1.864532 22 O 3.322769 1.405060 2.068403 1.457394 2.083476 23 O 2.069604 2.260830 3.322524 1.457690 2.084036 21 22 23 21 H 0.000000 22 O 2.083361 0.000000 23 O 2.083510 2.332363 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8301627 0.7534973 0.7180446 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.4281670415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000306 0.000057 -0.000063 Rot= 1.000000 -0.000004 0.000038 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586101869914E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=8.83D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=8.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.64D-07 Max=3.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.90D-08 Max=5.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.18D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=1.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082258 0.000051135 -0.000009534 2 6 0.000014841 0.000033142 -0.000071456 3 6 0.000182748 0.000017954 0.000119255 4 6 0.000233475 -0.000006164 0.000095648 5 1 0.000001250 0.000010972 -0.000001864 6 1 0.000012125 -0.000015467 0.000037583 7 6 0.000106529 0.000022198 0.000002965 8 1 0.000037297 0.000007685 0.000007743 9 1 0.000007853 0.000011569 -0.000028851 10 6 0.000044431 0.000047664 -0.000060967 11 1 0.000062075 -0.000018618 -0.000010090 12 1 -0.000024757 -0.000018972 -0.000056781 13 1 0.000019125 -0.000019846 0.000021296 14 1 -0.000005945 0.000027952 -0.000015047 15 6 -0.000092005 -0.000051814 0.000019038 16 1 -0.000006430 -0.000006873 0.000003076 17 6 -0.000117468 -0.000045618 0.000040844 18 1 -0.000010591 -0.000003800 0.000007441 19 6 -0.000154919 0.000002786 -0.000040429 20 1 -0.000010104 0.000001171 -0.000005745 21 1 -0.000016114 0.000001608 -0.000004417 22 8 -0.000214719 -0.000017342 -0.000003909 23 8 -0.000150956 -0.000031323 -0.000045798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233475 RMS 0.000064858 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 = 0.000000045 at pt 25 Maximum DWI gradient std dev = 0.093935337 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25868 NET REACTION COORDINATE UP TO THIS POINT = 12.93741 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319858 -0.855760 -0.542196 2 6 0 1.620024 -1.412945 0.457714 3 6 0 1.883492 1.408328 0.256134 4 6 0 2.496350 0.594143 -0.616685 5 1 0 2.786446 -1.449499 -1.324559 6 1 0 3.150196 0.970804 -1.399757 7 6 0 0.987370 -0.613666 1.558088 8 1 0 -0.052520 -0.973486 1.712032 9 1 0 1.529738 -0.837561 2.501700 10 6 0 0.962490 0.911061 1.329721 11 1 0 -0.072613 1.228369 1.062740 12 1 0 1.195551 1.426605 2.283301 13 1 0 2.005611 2.489451 0.219548 14 1 0 1.484463 -2.490189 0.537198 15 6 0 -1.138170 0.553721 -1.258655 16 1 0 -0.574119 1.250429 -1.840223 17 6 0 -1.203798 -0.782611 -1.126296 18 1 0 -0.715030 -1.630125 -1.555788 19 6 0 -2.721780 0.111586 0.337490 20 1 0 -3.784726 0.138743 0.064484 21 1 0 -2.491582 0.202981 1.406290 22 8 0 -2.152058 -1.137317 -0.152130 23 8 0 -2.034672 1.181371 -0.375507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341656 0.000000 3 C 2.440049 2.840709 0.000000 4 C 1.462504 2.439402 1.341755 0.000000 5 H 1.087347 2.130346 3.388376 2.182135 0.000000 6 H 2.182020 3.387312 2.130244 1.087469 2.448640 7 C 2.499065 1.499974 2.566434 2.909547 3.499278 8 H 3.274687 2.136315 3.397178 3.791718 4.184161 9 H 3.144824 2.125346 3.195580 3.564890 4.073579 10 C 2.910013 2.567830 1.499370 2.498332 3.993027 11 H 3.555746 3.194936 2.123522 3.134052 4.587417 12 H 3.802195 3.402351 2.140795 3.285574 4.880531 13 H 3.445206 3.928625 1.088613 2.128921 4.302244 14 H 2.129397 1.088646 3.928951 3.445064 2.498867 15 C 3.802355 3.797543 3.486457 3.691002 4.406795 16 H 3.807362 4.145882 3.234115 3.369798 4.341534 17 C 3.572489 3.298542 4.030222 3.980736 4.050445 18 H 3.292044 3.090928 4.389485 4.017741 3.513749 19 C 5.208428 4.603250 4.785049 5.326556 5.961540 20 H 6.214743 5.636815 5.811822 6.334295 6.901612 21 H 5.297875 4.518442 4.681559 5.396750 6.168129 22 O 4.497717 3.830990 4.788806 4.982115 5.085359 23 O 4.810365 4.558677 3.975235 4.575278 5.573631 6 7 8 9 10 6 H 0.000000 7 C 3.992144 0.000000 8 H 4.870409 1.111098 0.000000 9 H 4.595371 1.111169 1.773582 0.000000 10 C 3.498525 1.541935 2.174379 2.180134 0.000000 11 H 4.064077 2.182207 2.295681 2.984327 1.115080 12 H 4.194438 2.175312 2.764863 2.299093 1.108791 13 H 2.497701 3.529567 4.295968 4.062473 2.193605 14 H 4.301736 2.193320 2.458239 2.567585 3.531153 15 C 4.310910 3.716820 3.512261 4.815981 3.352634 16 H 3.760681 4.178710 4.223313 5.257206 3.539052 17 C 4.701756 3.469247 3.068872 4.542862 3.686916 18 H 4.661454 3.691555 3.398344 4.704291 4.194981 19 C 6.183558 3.971605 3.192443 4.864164 3.898401 20 H 7.136488 5.056665 4.228572 5.927623 4.973264 21 H 6.347685 3.576739 2.725174 4.295773 3.526734 22 O 5.840775 3.613179 2.812472 4.548438 4.011502 23 O 5.289261 4.011693 3.595852 5.005939 3.458880 11 12 13 14 15 11 H 0.000000 12 H 1.771245 0.000000 13 H 2.572997 2.458641 0.000000 14 H 4.065507 4.298095 5.016902 0.000000 15 C 2.641862 4.330547 3.976870 4.400986 0.000000 16 H 2.946046 4.490682 3.526023 4.886933 1.068540 17 C 3.180487 4.718354 4.776819 3.593018 1.344474 18 H 3.929424 5.266168 5.246391 3.155641 2.244219 19 C 2.965009 4.567378 5.293050 4.949909 2.291503 20 H 3.995445 5.602223 6.251230 5.907545 2.987836 21 H 2.649690 3.982632 5.182764 4.880309 3.009431 22 O 3.375866 4.869447 5.529720 3.940777 2.260968 23 O 2.433195 4.190912 4.288245 5.166981 1.406276 16 17 18 19 20 16 H 0.000000 17 C 2.244870 0.000000 18 H 2.897991 1.068474 0.000000 19 C 3.263717 2.290530 3.262684 0.000000 20 H 3.895093 2.987982 3.895793 1.097781 0.000000 21 H 3.913267 3.007286 3.910284 1.097122 1.864615 22 O 3.322783 1.404996 2.068373 1.457419 2.083471 23 O 2.069632 2.260810 3.322504 1.457712 2.084072 21 22 23 21 H 0.000000 22 O 2.083350 0.000000 23 O 2.083462 2.332379 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8338930 0.7482810 0.7129013 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.1084950487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000315 0.000064 -0.000047 Rot= 1.000000 -0.000008 0.000028 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586503907573E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.97D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=8.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=8.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.63D-07 Max=3.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.88D-08 Max=5.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.18D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=1.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062936 0.000059487 -0.000017101 2 6 0.000000481 0.000035182 -0.000063320 3 6 0.000169493 0.000020212 0.000123525 4 6 0.000210731 -0.000010342 0.000089964 5 1 -0.000001963 0.000014056 -0.000001186 6 1 0.000009267 -0.000016457 0.000036135 7 6 0.000105737 0.000017723 0.000012107 8 1 0.000043662 0.000009393 0.000007185 9 1 0.000004663 0.000012252 -0.000034446 10 6 0.000045047 0.000048339 -0.000047747 11 1 0.000062979 -0.000018430 -0.000007082 12 1 -0.000022745 -0.000019917 -0.000057021 13 1 0.000017470 -0.000023255 0.000021822 14 1 -0.000006686 0.000032122 -0.000014185 15 6 -0.000084556 -0.000057501 0.000008816 16 1 -0.000005949 -0.000007631 0.000001797 17 6 -0.000114237 -0.000049106 0.000030901 18 1 -0.000010847 -0.000004351 0.000006109 19 6 -0.000134685 0.000004909 -0.000035970 20 1 -0.000009060 0.000001704 -0.000004729 21 1 -0.000013486 0.000001783 -0.000003689 22 8 -0.000200680 -0.000017411 -0.000003510 23 8 -0.000127570 -0.000032763 -0.000048375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210731 RMS 0.000060431 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 = 0.000000048 at pt 27 Maximum DWI gradient std dev = 0.107124690 at pt 284 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25868 NET REACTION COORDINATE UP TO THIS POINT = 13.19609 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001499 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005176 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05347 -13.19609 2 -0.05343 -12.93741 3 -0.05339 -12.67873 4 -0.05334 -12.42003 5 -0.05329 -12.16131 6 -0.05324 -11.90257 7 -0.05318 -11.64382 8 -0.05311 -11.38504 9 -0.05304 -11.12626 10 -0.05296 -10.86747 11 -0.05287 -10.60868 12 -0.05278 -10.34991 13 -0.05268 -10.09114 14 -0.05257 -9.83240 15 -0.05245 -9.57366 16 -0.05232 -9.31493 17 -0.05218 -9.05621 18 -0.05201 -8.79748 19 -0.05183 -8.53875 20 -0.05163 -8.28001 21 -0.05141 -8.02126 22 -0.05115 -7.76250 23 -0.05086 -7.50374 24 -0.05053 -7.24498 25 -0.05016 -6.98621 26 -0.04974 -6.72745 27 -0.04927 -6.46869 28 -0.04874 -6.20993 29 -0.04814 -5.95117 30 -0.04746 -5.69241 31 -0.04669 -5.43365 32 -0.04583 -5.17488 33 -0.04486 -4.91611 34 -0.04377 -4.65734 35 -0.04255 -4.39856 36 -0.04119 -4.13977 37 -0.03968 -3.88098 38 -0.03799 -3.62219 39 -0.03612 -3.36340 40 -0.03406 -3.10461 41 -0.03178 -2.84582 42 -0.02929 -2.58703 43 -0.02658 -2.32825 44 -0.02363 -2.06948 45 -0.02047 -1.81072 46 -0.01710 -1.55197 47 -0.01358 -1.29322 48 -0.00998 -1.03450 49 -0.00647 -0.77578 50 -0.00329 -0.51708 51 -0.00090 -0.25846 52 0.00000 0.00000 53 -0.00135 0.25851 54 -0.00522 0.51727 55 -0.01119 0.77603 56 -0.01856 1.03479 57 -0.02676 1.29354 58 -0.03540 1.55228 59 -0.04420 1.81103 60 -0.05297 2.06977 61 -0.06154 2.32850 62 -0.06978 2.58723 63 -0.07756 2.84595 64 -0.08476 3.10466 65 -0.09124 3.36336 66 -0.09682 3.62204 67 -0.10133 3.88060 68 -0.10459 4.13870 69 -0.10659 4.39485 70 -0.10768 4.64950 71 -0.10825 4.90613 72 -0.10845 5.15169 73 -0.10849 5.40151 -------------------------------------------------------------------------- Total number of points: 72 Total number of gradient calculations: 75 Total number of Hessian calculations: 73 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319858 -0.855760 -0.542196 2 6 0 1.620024 -1.412945 0.457714 3 6 0 1.883492 1.408328 0.256134 4 6 0 2.496350 0.594143 -0.616685 5 1 0 2.786446 -1.449499 -1.324559 6 1 0 3.150196 0.970804 -1.399757 7 6 0 0.987370 -0.613666 1.558088 8 1 0 -0.052520 -0.973486 1.712032 9 1 0 1.529738 -0.837561 2.501700 10 6 0 0.962490 0.911061 1.329721 11 1 0 -0.072613 1.228369 1.062740 12 1 0 1.195551 1.426605 2.283301 13 1 0 2.005611 2.489451 0.219548 14 1 0 1.484463 -2.490189 0.537198 15 6 0 -1.138170 0.553721 -1.258655 16 1 0 -0.574119 1.250429 -1.840223 17 6 0 -1.203798 -0.782611 -1.126296 18 1 0 -0.715030 -1.630125 -1.555788 19 6 0 -2.721780 0.111586 0.337490 20 1 0 -3.784726 0.138743 0.064484 21 1 0 -2.491582 0.202981 1.406290 22 8 0 -2.152058 -1.137317 -0.152130 23 8 0 -2.034672 1.181371 -0.375507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341656 0.000000 3 C 2.440049 2.840709 0.000000 4 C 1.462504 2.439402 1.341755 0.000000 5 H 1.087347 2.130346 3.388376 2.182135 0.000000 6 H 2.182020 3.387312 2.130244 1.087469 2.448640 7 C 2.499065 1.499974 2.566434 2.909547 3.499278 8 H 3.274687 2.136315 3.397178 3.791718 4.184161 9 H 3.144824 2.125346 3.195580 3.564890 4.073579 10 C 2.910013 2.567830 1.499370 2.498332 3.993027 11 H 3.555746 3.194936 2.123522 3.134052 4.587417 12 H 3.802195 3.402351 2.140795 3.285574 4.880531 13 H 3.445206 3.928625 1.088613 2.128921 4.302244 14 H 2.129397 1.088646 3.928951 3.445064 2.498867 15 C 3.802355 3.797543 3.486457 3.691002 4.406795 16 H 3.807362 4.145882 3.234115 3.369798 4.341534 17 C 3.572489 3.298542 4.030222 3.980736 4.050445 18 H 3.292044 3.090928 4.389485 4.017741 3.513749 19 C 5.208428 4.603250 4.785049 5.326556 5.961540 20 H 6.214743 5.636815 5.811822 6.334295 6.901612 21 H 5.297875 4.518442 4.681559 5.396750 6.168129 22 O 4.497717 3.830990 4.788806 4.982115 5.085359 23 O 4.810365 4.558677 3.975235 4.575278 5.573631 6 7 8 9 10 6 H 0.000000 7 C 3.992144 0.000000 8 H 4.870409 1.111098 0.000000 9 H 4.595371 1.111169 1.773582 0.000000 10 C 3.498525 1.541935 2.174379 2.180134 0.000000 11 H 4.064077 2.182207 2.295681 2.984327 1.115080 12 H 4.194438 2.175312 2.764863 2.299093 1.108791 13 H 2.497701 3.529567 4.295968 4.062473 2.193605 14 H 4.301736 2.193320 2.458239 2.567585 3.531153 15 C 4.310910 3.716820 3.512261 4.815981 3.352634 16 H 3.760681 4.178710 4.223313 5.257206 3.539052 17 C 4.701756 3.469247 3.068872 4.542862 3.686916 18 H 4.661454 3.691555 3.398344 4.704291 4.194981 19 C 6.183558 3.971605 3.192443 4.864164 3.898401 20 H 7.136488 5.056665 4.228572 5.927623 4.973264 21 H 6.347685 3.576739 2.725174 4.295773 3.526734 22 O 5.840775 3.613179 2.812472 4.548438 4.011502 23 O 5.289261 4.011693 3.595852 5.005939 3.458880 11 12 13 14 15 11 H 0.000000 12 H 1.771245 0.000000 13 H 2.572997 2.458641 0.000000 14 H 4.065507 4.298095 5.016902 0.000000 15 C 2.641862 4.330547 3.976870 4.400986 0.000000 16 H 2.946046 4.490682 3.526023 4.886933 1.068540 17 C 3.180487 4.718354 4.776819 3.593018 1.344474 18 H 3.929424 5.266168 5.246391 3.155641 2.244219 19 C 2.965009 4.567378 5.293050 4.949909 2.291503 20 H 3.995445 5.602223 6.251230 5.907545 2.987836 21 H 2.649690 3.982632 5.182764 4.880309 3.009431 22 O 3.375866 4.869447 5.529720 3.940777 2.260968 23 O 2.433195 4.190912 4.288245 5.166981 1.406276 16 17 18 19 20 16 H 0.000000 17 C 2.244870 0.000000 18 H 2.897991 1.068474 0.000000 19 C 3.263717 2.290530 3.262684 0.000000 20 H 3.895093 2.987982 3.895793 1.097781 0.000000 21 H 3.913267 3.007286 3.910284 1.097122 1.864615 22 O 3.322783 1.404996 2.068373 1.457419 2.083471 23 O 2.069632 2.260810 3.322504 1.457712 2.084072 21 22 23 21 H 0.000000 22 O 2.083350 0.000000 23 O 2.083462 2.332379 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8338930 0.7482810 0.7129013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18169 -1.07240 -1.07092 -0.97908 -0.95214 Alpha occ. eigenvalues -- -0.94918 -0.88641 -0.81333 -0.79677 -0.76017 Alpha occ. eigenvalues -- -0.65981 -0.63944 -0.63091 -0.59319 -0.58264 Alpha occ. eigenvalues -- -0.57705 -0.56300 -0.53364 -0.51188 -0.50731 Alpha occ. eigenvalues -- -0.49500 -0.48403 -0.47073 -0.46673 -0.45246 Alpha occ. eigenvalues -- -0.42774 -0.41580 -0.41412 -0.32329 -0.32130 Alpha virt. eigenvalues -- 0.02092 0.02979 0.04906 0.07080 0.07957 Alpha virt. eigenvalues -- 0.09954 0.14820 0.15196 0.15446 0.16882 Alpha virt. eigenvalues -- 0.17141 0.17325 0.18022 0.18221 0.20100 Alpha virt. eigenvalues -- 0.20431 0.20596 0.21054 0.21545 0.22081 Alpha virt. eigenvalues -- 0.22335 0.22978 0.23255 0.23786 0.24078 Alpha virt. eigenvalues -- 0.24221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177702 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.121426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120081 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177745 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860081 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859507 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256731 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857585 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860399 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.265001 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846431 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863908 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867242 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866987 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.021193 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807972 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.015294 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809256 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.801597 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867965 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870993 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.401232 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.403673 Mulliken charges: 1 1 C -0.177702 2 C -0.121426 3 C -0.120081 4 C -0.177745 5 H 0.139919 6 H 0.140493 7 C -0.256731 8 H 0.142415 9 H 0.139601 10 C -0.265001 11 H 0.153569 12 H 0.136092 13 H 0.132758 14 H 0.133013 15 C -0.021193 16 H 0.192028 17 C -0.015294 18 H 0.190744 19 C 0.198403 20 H 0.132035 21 H 0.129007 22 O -0.401232 23 O -0.403673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037783 2 C 0.011587 3 C 0.012677 4 C -0.037252 7 C 0.025285 10 C 0.024660 15 C 0.170834 17 C 0.175450 19 C 0.459445 22 O -0.401232 23 O -0.403673 APT charges: 1 1 C -0.177702 2 C -0.121426 3 C -0.120081 4 C -0.177745 5 H 0.139919 6 H 0.140493 7 C -0.256731 8 H 0.142415 9 H 0.139601 10 C -0.265001 11 H 0.153569 12 H 0.136092 13 H 0.132758 14 H 0.133013 15 C -0.021193 16 H 0.192028 17 C -0.015294 18 H 0.190744 19 C 0.198403 20 H 0.132035 21 H 0.129007 22 O -0.401232 23 O -0.403673 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037783 2 C 0.011587 3 C 0.012677 4 C -0.037252 7 C 0.025285 10 C 0.024660 15 C 0.170834 17 C 0.175450 19 C 0.459445 22 O -0.401232 23 O -0.403673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2433 Y= 0.0361 Z= 0.3725 Tot= 0.4463 N-N= 3.611084950487D+02 E-N=-6.461381531563D+02 KE=-3.713176154477D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.667 0.379 77.341 -24.661 -0.645 51.411 This type of calculation cannot be archived. AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 9 minutes 22.5 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 15 13:35:41 2017.