Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 2\exo_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) uff geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/6=10,10=4,14=-1,18=10,38=1,42=200,44=3,56=1,57=2,64=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=30,11=9,16=1,24=100,25=1,30=1,41=10200000,43=2,71=2,75=-5,140=1/1; 4/20=10,22=1002,24=3/2; 7/25=1,44=-1/16; 1/6=10,10=4,14=-1,18=10,42=200,44=3,64=2,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,71=2,75=-5,140=1/1; 4/16=2,20=10,22=1002,24=3/2; 7/25=1,44=-1/16; 1/6=10,10=4,14=-1,18=10,42=200,44=3,64=2,71=1/23(-4); 2/29=1/2; 99/5=20/99; ----------- exo_IRC_PM6 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C-C_R -2.024 -0.70162 -0.70317 C-C_R -2.02309 0.70475 -0.70159 C-C_R -1.093 1.35479 0.10244 C-C_3 -0.70268 0.76871 1.43532 C-C_3 -0.70334 -0.77225 1.43349 C-C_R -1.09508 -1.35478 0.09953 H-H_ -2.61902 -1.24549 -1.42991 H-H_ -2.61746 1.25107 -1.427 H-H_ -0.93296 2.42867 0.01087 H-H_ 0.28869 1.15779 1.74311 H-H_ 0.28801 -1.16293 1.73944 H-H_ -0.93605 -2.42853 0.00514 H-H_ -1.42162 1.13982 2.19546 H-H_ -1.42192 -1.14459 2.19335 C-C_R 0.62817 -0.69944 -0.99715 C-C_R 0.6283 0.70142 -0.99556 C-C_3 2.36122 -0.0008 0.35912 H-H_ 3.40318 -0.00088 0.01222 H-H_ 2.21822 -0.00173 1.44735 O-O_R 1.6968 -1.16511 -0.19978 O-O_R 1.69764 1.16495 -0.19766 H-H_ 0.36771 -1.4148 -1.75384 H-H_ 0.36872 1.41826 -1.75125 Include all MM classes MM sanity checks: All charges sum to: 0.00000000 Charges of atoms sum to: 0.00000000 MMInit generated parameter data with length LenPar= 3540. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 10 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 10061000 -2.024004 -0.701620 -0.703168 2 6 10061000 -2.023087 0.704750 -0.701593 3 6 10061000 -1.092999 1.354792 0.102436 4 6 10061003 -0.702682 0.768708 1.435323 5 6 10061003 -0.703341 -0.772254 1.433493 6 6 10061000 -1.095082 -1.354775 0.099531 7 1 10011000 -2.619020 -1.245489 -1.429910 8 1 10011000 -2.617456 1.251072 -1.426997 9 1 10011000 -0.932964 2.428669 0.010865 10 1 10011000 0.288691 1.157794 1.743106 11 1 10011000 0.288007 -1.162933 1.739443 12 1 10011000 -0.936054 -2.428527 0.005143 13 1 10011000 -1.421620 1.139822 2.195457 14 1 10011000 -1.421924 -1.144591 2.193354 15 6 10061000 0.628169 -0.699436 -0.997154 16 6 10061000 0.628302 0.701419 -0.995560 17 6 10061003 2.361223 -0.000802 0.359121 18 1 10011000 3.403180 -0.000882 0.012215 19 1 10011000 2.218221 -0.001730 1.447345 20 8 10081000 1.696795 -1.165113 -0.199775 21 8 10081000 1.697644 1.164945 -0.197663 22 1 10011000 0.367713 -1.414804 -1.753842 23 1 10011000 0.368719 1.418255 -1.751245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406371 0.000000 3 C 2.396789 1.390712 0.000000 4 C 2.912198 2.512761 1.507458 0.000000 5 C 2.512859 2.912364 2.539266 1.540963 0.000000 6 C 1.390623 2.396797 2.709569 2.539192 1.507397 7 H 1.085353 2.165413 3.382053 3.992355 3.477478 8 H 2.165438 1.085336 2.161919 3.477342 3.992504 9 H 3.391006 2.160523 1.089591 2.199450 3.510343 10 H 3.845807 3.395014 2.153990 1.108575 2.192048 11 H 3.394783 3.845524 3.305436 2.192075 1.108606 12 H 2.160451 3.390950 3.787823 3.510298 2.199450 13 H 3.486517 2.990644 2.129540 1.110136 2.180034 14 H 2.991415 3.487431 3.275217 2.180053 1.110128 15 C 2.668418 3.014673 2.896786 3.137444 2.772412 16 C 3.014753 2.667638 2.143681 2.772226 3.137720 17 C 4.566160 4.565643 3.719566 3.337345 3.337809 18 H 5.518798 5.518316 4.696980 4.413118 4.413452 19 H 4.807393 4.806843 3.822710 3.020827 3.021494 20 O 3.783196 4.193534 3.771499 3.488653 2.929600 21 O 4.194075 3.782798 2.813146 2.930053 3.489719 22 H 2.707925 3.363876 3.640070 4.010517 3.423322 23 H 3.364143 2.707692 2.361521 3.424037 4.011259 6 7 8 9 10 6 C 0.000000 7 H 2.161833 0.000000 8 H 3.382063 2.496563 0.000000 9 H 3.787954 4.291626 2.508325 0.000000 10 H 3.305929 4.929359 4.301621 2.471482 0.000000 11 H 2.153845 4.301444 4.929044 4.168736 2.320730 12 H 1.089561 2.508252 4.291572 4.857200 4.169198 13 H 3.274530 4.501862 3.816356 2.583090 1.769211 14 H 2.129577 3.817232 4.502826 4.215510 2.903430 15 C 2.145176 3.321097 3.810948 3.638445 3.327698 16 C 2.897794 3.811064 3.320121 2.536501 2.797124 17 C 3.721112 5.436239 5.435499 4.107953 2.748299 18 H 4.698405 6.316301 6.315598 4.970399 3.746806 19 H 3.824305 5.764064 5.763257 4.230872 2.270475 20 O 2.814273 4.488424 5.094780 4.458169 3.339677 21 O 3.773146 5.095313 4.487624 2.925847 2.398288 22 H 2.361856 3.009015 4.015589 4.424730 4.342021 23 H 3.641124 4.015641 3.008376 2.412539 3.504958 11 12 13 14 15 11 H 0.000000 12 H 2.471406 0.000000 13 H 2.904041 4.215017 0.000000 14 H 1.769247 2.583182 2.284414 0.000000 15 C 2.796337 2.537942 4.216310 3.818427 0.000000 16 C 3.327439 3.639393 3.817979 4.216675 1.400856 17 C 2.748465 4.109889 4.356955 4.357163 2.308906 18 H 3.746729 4.972169 5.417236 5.417293 3.034385 19 H 2.271440 4.233053 3.887320 3.887585 2.998439 20 O 2.396926 2.927473 4.557891 3.931144 1.412314 21 O 3.340430 4.459881 3.931598 4.558796 2.293225 22 H 3.503260 2.412772 5.032374 4.342369 1.073390 23 H 4.342113 4.425501 4.342729 5.033333 2.262870 16 17 18 19 20 16 C 0.000000 17 C 2.308959 0.000000 18 H 3.034598 1.098189 0.000000 19 H 2.998341 1.097580 1.861109 0.000000 20 O 2.293228 1.452394 2.076565 2.082870 0.000000 21 O 1.412441 1.452347 2.076549 2.082830 2.330059 22 H 2.263029 3.230804 3.785788 3.958378 2.060080 23 H 1.073451 3.230703 3.785722 3.958282 3.293119 21 22 23 21 O 0.000000 22 H 3.293253 0.000000 23 H 2.060055 2.833060 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000607 1.0978616 1.0232346 Standard basis: Dummy (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 1 bf 1 - 1 -3.824813251865 -1.325869649355 -1.328794945409 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 2 S 1 bf 2 - 2 -3.823080373001 1.331784492151 -1.325818626750 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 3 S 1 bf 3 - 3 -2.065468773518 2.560185847024 0.193575986148 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 4 S 1 bf 4 - 4 -1.327876538508 1.452647596158 2.712367382232 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 5 S 1 bf 5 - 5 -1.329121868030 -1.459348565025 2.708909183409 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 6 S 1 bf 6 - 6 -2.069405073053 -2.560153721680 0.188086331732 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 7 S 1 bf 7 - 7 -4.949230536550 -2.353633111522 -2.702138294675 0.1000000000D+01 0.1000000000D+01 Atom H8 Shell 8 S 1 bf 8 - 8 -4.946275004878 2.364183452522 -2.696633522449 0.1000000000D+01 0.1000000000D+01 Atom H9 Shell 9 S 1 bf 9 - 9 -1.763046451842 4.589519277429 0.020531874434 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 10 S 1 bf 10 - 10 0.545546927029 2.187913578298 3.293992960590 0.1000000000D+01 0.1000000000D+01 Atom H11 Shell 11 S 1 bf 11 - 11 0.544254354354 -2.197624880895 3.287070893765 0.1000000000D+01 0.1000000000D+01 Atom H12 Shell 12 S 1 bf 12 - 12 -1.768885705592 -4.589250936318 0.009718861501 0.1000000000D+01 0.1000000000D+01 Atom H13 Shell 13 S 1 bf 13 - 13 -2.686472465033 2.153951420238 4.148812466527 0.1000000000D+01 0.1000000000D+01 Atom H14 Shell 14 S 1 bf 14 - 14 -2.687046941777 -2.162963524166 4.144838372469 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 15 S 1 bf 15 - 15 1.187067375169 -1.321742487481 -1.884347972311 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 16 S 1 bf 16 - 16 1.187318708744 1.325489814403 -1.881335748856 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 17 S 1 bf 17 - 17 4.462064808671 -0.001515560359 0.678640338568 0.1000000000D+01 0.1000000000D+01 Atom H18 Shell 18 S 1 bf 18 - 18 6.431078180914 -0.001666738449 0.023083004713 0.1000000000D+01 0.1000000000D+01 Atom H19 Shell 19 S 1 bf 19 - 19 4.191830192216 -0.003269226210 2.735085669801 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 20 S 1 bf 20 - 20 3.206477853650 -2.201744483865 -0.377520038197 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 21 S 1 bf 21 - 21 3.208082231137 2.201427009874 -0.373528936605 0.1000000000D+01 0.1000000000D+01 Atom H22 Shell 22 S 1 bf 22 - 22 0.694876865502 -2.673592091711 -3.314281060352 0.1000000000D+01 0.1000000000D+01 Atom H23 Shell 23 S 1 bf 23 - 23 0.696777929991 2.680113536596 -3.309373441585 0.1000000000D+01 0.1000000000D+01 Electric Field Lambdas: 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 0.100000000000D+01 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.5271748828 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.5041520 ==== Energy= 0.504151967 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029746765 0.017403548 0.000767018 2 6 -0.029797077 -0.017355427 0.000795766 3 6 -0.464683447 0.199510837 0.311144949 4 6 -0.010678293 -0.000606335 0.015059941 5 6 -0.010641639 0.000599829 0.015054354 6 6 -0.460771771 -0.198441210 0.307917933 7 1 0.003178002 0.000302618 0.000148716 8 1 0.003173025 -0.000303790 0.000137780 9 1 -0.009095563 0.000282856 -0.003111594 10 1 -0.003855988 0.001018373 0.003892789 11 1 -0.003882905 -0.001008114 0.003924559 12 1 -0.009084264 -0.000254643 -0.003115454 13 1 -0.001192139 -0.000989902 0.000271332 14 1 -0.001193453 0.000983040 0.000273045 15 6 0.536950184 0.160872366 -0.283552263 16 6 0.541079973 -0.162061713 -0.286734843 17 6 -0.044773097 0.000019002 -0.042907291 18 1 0.009208396 -0.000006827 0.006873439 19 1 0.013057304 -0.000017049 0.007539536 20 8 0.000772370 0.021426504 0.001199795 21 8 0.000612289 -0.021430627 0.001169701 22 1 -0.014308203 0.017173837 -0.028363565 23 1 -0.014326938 -0.017117174 -0.028385644 ------------------------------------------------------------------- Cartesian Forces: Max 0.541079973 RMS 0.147734715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2179 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 10061000 -2.044191 -0.695870 -0.687237 2 6 10061000 -2.041895 0.710512 -0.678586 3 6 10061000 -1.107295 1.358837 0.127054 4 6 10061003 -0.721872 0.766233 1.457913 5 6 10061003 -0.723264 -0.774727 1.449846 6 6 10061000 -1.119766 -1.350773 0.113903 7 1 10011000 -2.639298 -1.237441 -1.415715 8 1 10011000 -2.636128 1.259118 -1.402293 9 1 10011000 -0.944498 2.432170 0.037490 10 1 10011000 0.268725 1.153826 1.769641 11 1 10011000 0.268825 -1.166889 1.751932 12 1 10011000 -0.963464 -2.425053 0.017501 13 1 10011000 -1.443179 1.134128 2.217368 14 1 10011000 -1.439545 -1.150278 2.210320 15 6 10061000 0.614626 -0.711378 -0.974466 16 6 10061000 0.602685 0.689455 -0.979496 17 6 10061003 2.341616 0.006627 0.378622 18 1 10011000 3.383589 0.014016 0.031762 19 1 10011000 2.198587 0.007370 1.466844 20 8 10081000 1.686241 -1.164245 -0.177047 21 8 10081000 1.669001 1.165807 -0.181464 22 1 10011000 0.357718 -1.432964 -1.726888 23 1 10011000 0.339569 1.400106 -1.739438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406411 0.000000 3 C 2.400556 1.393865 0.000000 4 C 2.913408 2.512011 1.506956 0.000000 5 C 2.513601 2.911176 2.539558 1.540982 0.000000 6 C 1.387546 2.393168 2.709671 2.538976 1.507909 7 H 1.085418 2.166741 3.386419 3.993617 3.478036 8 H 2.164180 1.085280 2.164759 3.476794 3.991275 9 H 3.393994 2.163597 1.089297 2.200571 3.511109 10 H 3.848014 3.395484 2.152569 1.108460 2.192174 11 H 3.394326 3.843368 3.303517 2.192005 1.108732 12 H 2.157475 3.388114 3.788207 3.509624 2.198382 13 H 3.485232 2.987384 2.129019 1.110136 2.179701 14 H 2.994648 3.488717 3.278116 2.180410 1.110143 15 C 2.674332 3.027609 2.909321 3.144206 2.769703 16 C 3.001748 2.661727 2.143958 2.775123 3.131082 17 C 4.567807 4.563805 3.713051 3.335690 3.339390 18 H 5.521023 5.515938 4.688887 4.410730 4.415803 19 H 4.809966 4.804057 3.814492 3.017454 3.024761 20 O 3.794179 4.203005 3.776541 3.492684 2.933295 21 O 4.184429 3.771627 2.800047 2.926344 3.485653 22 H 2.719072 3.384017 3.657530 4.018077 3.419568 23 H 3.344033 2.696723 2.361972 3.428046 4.003879 6 7 8 9 10 6 C 0.000000 7 H 2.159063 0.000000 8 H 3.377830 2.496596 0.000000 9 H 3.787772 4.295369 2.512099 0.000000 10 H 3.307929 4.931658 4.302375 2.471118 0.000000 11 H 2.155258 4.300715 4.926804 4.167096 2.320782 12 H 1.089863 2.504586 4.287975 4.857301 4.170930 13 H 3.271681 4.500482 3.813227 2.585627 1.769594 14 H 2.130123 3.820358 4.504217 4.219028 2.901944 15 C 2.145108 3.325577 3.825348 3.651961 3.335979 16 C 2.885288 3.796534 3.315597 2.542654 2.808011 17 C 3.727436 5.438461 5.433078 4.098558 2.747340 18 H 4.706336 6.319533 6.312193 4.957806 3.744565 19 H 3.832293 5.767481 5.759626 4.219205 2.265042 20 O 2.827210 4.499994 5.104585 4.461055 3.342514 21 O 3.767975 5.085314 4.475854 2.912386 2.401610 22 H 2.361827 3.019465 4.039280 4.443879 4.350302 23 H 3.623792 3.991879 2.998052 2.423108 3.518424 11 12 13 14 15 11 H 0.000000 12 H 2.471794 0.000000 13 H 2.905558 4.211569 0.000000 14 H 1.768877 2.580728 2.284420 0.000000 15 C 2.785734 2.532005 4.222352 3.815116 0.000000 16 C 3.319363 3.625877 3.821417 4.210730 1.400893 17 C 2.749469 4.119106 4.356251 4.357835 2.308436 18 H 3.749036 4.984589 5.415645 5.418885 3.034114 19 H 2.276871 4.244508 3.885270 3.889590 2.997587 20 O 2.393749 2.940820 4.561689 3.933224 1.410434 21 O 3.337661 4.456875 3.929512 4.554991 2.294424 22 H 3.490113 2.402635 5.038884 4.337243 1.073698 23 H 4.334066 4.406424 4.348016 5.026957 2.262566 16 17 18 19 20 16 C 0.000000 17 C 2.309680 0.000000 18 H 3.035175 1.098214 0.000000 19 H 2.999453 1.097581 1.861111 0.000000 20 O 2.292208 1.452317 2.076749 2.082680 0.000000 21 O 1.414495 1.452517 2.076512 2.083112 2.330120 22 H 2.263464 3.231323 3.787148 3.957687 2.058929 23 H 1.073204 3.230504 3.784766 3.959280 3.290970 21 22 23 21 O 0.000000 22 H 3.295665 0.000000 23 H 2.061448 2.833156 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8999538 1.0978798 1.0232427 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.5258953750 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.5040113 ==== Energy= 0.504011348 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030206664 0.019060098 0.000498730 2 6 -0.029343718 -0.015700695 0.001108610 3 6 -0.462967854 0.200573286 0.311279627 4 6 -0.010225303 -0.000157409 0.015273321 5 6 -0.011079257 0.001054319 0.014843895 6 6 -0.461905155 -0.197166976 0.307417998 7 1 0.003116078 0.000478066 0.000120750 8 1 0.003237196 -0.000131808 0.000172206 9 1 -0.008900584 0.000362020 -0.003085220 10 1 -0.003815892 0.000999880 0.003948382 11 1 -0.003932939 -0.001018945 0.003871638 12 1 -0.009284941 -0.000167611 -0.003137787 13 1 -0.001163690 -0.000940536 0.000269045 14 1 -0.001216718 0.001032872 0.000268812 15 6 0.537185693 0.158483955 -0.282703555 16 6 0.540331515 -0.164211559 -0.287218966 17 6 -0.044805114 -0.000020583 -0.042945855 18 1 0.009192862 0.000024628 0.006873730 19 1 0.013057825 0.000032266 0.007536539 20 8 0.001660328 0.020443266 0.002234995 21 8 -0.000297030 -0.022542563 0.000070431 22 1 -0.014256893 0.016914952 -0.028213503 23 1 -0.014379743 -0.017400924 -0.028483820 ------------------------------------------------------------------- Cartesian Forces: Max 0.540331515 RMS 0.147653978 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000604 at pt -1 Maximum DWI gradient std dev = 0.000496189 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 10061000 -2.044289 -0.698505 -0.685461 2 6 10061000 -2.042676 0.707393 -0.680344 3 6 10061000 -1.116128 1.359481 0.128641 4 6 10061003 -0.722204 0.767456 1.456562 5 6 10061003 -0.723235 -0.773492 1.451610 6 6 10061000 -1.123373 -1.355435 0.120568 7 1 10011000 -2.638416 -1.241405 -1.413089 8 1 10011000 -2.636039 1.255042 -1.404918 9 1 10011000 -0.950017 2.430526 0.033406 10 1 10011000 0.268307 1.155978 1.766737 11 1 10011000 0.268004 -1.165101 1.756047 12 1 10011000 -0.961076 -2.426899 0.020545 13 1 10011000 -1.442358 1.136785 2.216221 14 1 10011000 -1.440697 -1.147260 2.211645 15 6 10061000 0.618836 -0.703307 -0.979880 16 6 10061000 0.612979 0.693271 -0.981647 17 6 10061003 2.341029 0.002902 0.378011 18 1 10011000 3.385077 0.006557 0.032865 19 1 10011000 2.200780 0.002811 1.468016 20 8 10081000 1.681762 -1.164473 -0.178660 21 8 10081000 1.673555 1.165137 -0.179825 22 1 10011000 0.350591 -1.420990 -1.735197 23 1 10011000 0.342008 1.406228 -1.740195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405908 0.000000 3 C 2.399907 1.392181 0.000000 4 C 2.912939 2.512693 1.506335 0.000000 5 C 2.513540 2.911902 2.540509 1.540957 0.000000 6 C 1.389002 2.396213 2.714938 2.540174 1.506799 7 H 1.084975 2.165556 3.385100 3.992780 3.477551 8 H 2.164286 1.084900 2.161676 3.476863 3.991682 9 H 3.391907 2.161604 1.088026 2.200698 3.511192 10 H 3.847140 3.395597 2.154398 1.108273 2.192103 11 H 3.394903 3.844669 3.307232 2.192027 1.108419 12 H 2.158505 3.388937 3.791095 3.510429 2.199607 13 H 3.485738 2.989122 2.124619 1.110003 2.179662 14 H 2.993147 3.487939 3.275363 2.180028 1.110003 15 C 2.679354 3.027118 2.914449 3.146074 2.778170 16 C 3.014273 2.672731 2.160182 2.780842 3.139682 17 C 4.566613 4.564351 3.722154 3.336347 3.338431 18 H 5.521877 5.519089 4.701109 4.413121 4.415829 19 H 4.811436 4.808203 3.825750 3.021366 3.025357 20 O 3.789120 4.198453 3.780604 3.490753 2.931665 21 O 4.189415 3.777622 2.813406 2.928408 3.487760 22 H 2.712818 3.372010 3.654610 4.015907 3.424631 23 H 3.352130 2.701550 2.370842 3.429261 4.009183 6 7 8 9 10 6 C 0.000000 7 H 2.158811 0.000000 8 H 3.380808 2.496462 0.000000 9 H 3.790931 4.292566 2.508627 0.000000 10 H 3.309659 4.930292 4.301679 2.472493 0.000000 11 H 2.155678 4.300758 4.927703 4.168885 2.321104 12 H 1.088292 2.504830 4.288839 4.857455 4.171041 13 H 3.271800 4.500915 3.814644 2.584733 1.768835 14 H 2.125237 3.818650 4.503269 4.217351 2.902335 15 C 2.161377 3.329701 3.822303 3.648145 3.335224 16 C 2.902929 3.807977 3.324284 2.547812 2.808293 17 C 3.730072 5.436103 5.433038 4.104035 2.748512 18 H 4.710503 6.319072 6.315044 4.966757 3.747230 19 H 3.835420 5.767726 5.763389 4.228408 2.270128 20 O 2.827506 4.493737 5.099135 4.460410 3.341694 21 O 3.777080 5.089743 4.481243 2.920584 2.400814 22 H 2.370808 3.011672 4.023704 4.433251 4.348686 23 H 3.638209 3.999986 3.000672 2.421607 3.516622 11 12 13 14 15 11 H 0.000000 12 H 2.472799 0.000000 13 H 2.904441 4.213368 0.000000 14 H 1.768487 2.582330 2.284051 0.000000 15 C 2.796718 2.543176 4.224869 3.824213 0.000000 16 C 3.326789 3.635589 3.827201 4.219272 1.396592 17 C 2.749663 4.115290 4.356457 4.357355 2.304029 18 H 3.749438 4.981056 5.417433 5.419085 3.030124 19 H 2.276534 4.242169 3.888208 3.890502 2.998891 20 O 2.396206 2.935643 4.559755 3.932379 1.408702 21 O 3.339639 4.459166 3.930744 4.556850 2.289892 22 H 3.501582 2.411422 5.036921 4.342948 1.075884 23 H 4.340613 4.414873 4.348538 5.031439 2.259392 16 17 18 19 20 16 C 0.000000 17 C 2.304655 0.000000 18 H 3.030732 1.099625 0.000000 19 H 2.999783 1.098990 1.860707 0.000000 20 O 2.288733 1.451647 2.077820 2.084100 0.000000 21 O 1.410815 1.451721 2.077704 2.084310 2.329625 22 H 2.259819 3.233412 3.791047 3.963707 2.064128 23 H 1.075699 3.232988 3.789867 3.964497 3.292694 21 22 23 21 O 0.000000 22 H 3.295067 0.000000 23 H 2.065406 2.827235 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978725 1.0959028 1.0219032 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.4798326268 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy and first derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.4668470 ==== Energy= 0.466846973 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028958688 0.017463229 0.000923766 2 6 -0.028542917 -0.015760958 0.001231411 3 6 -0.420460017 0.181478700 0.282441948 4 6 -0.010931941 -0.000094836 0.015224458 5 6 -0.011333355 0.000540298 0.014985209 6 6 -0.418360370 -0.179838110 0.279612873 7 1 0.003052866 0.000451733 -0.000202970 8 1 0.003112411 -0.000278084 -0.000182463 9 1 -0.009016713 0.001045335 -0.002882076 10 1 -0.003619374 0.001120109 0.003641894 11 1 -0.003690061 -0.001123916 0.003616450 12 1 -0.009197047 -0.000930947 -0.002917130 13 1 -0.000993051 -0.001160530 0.000651258 14 1 -0.001020434 0.001198505 0.000649338 15 6 0.490766130 0.141278076 -0.258484270 16 6 0.493940930 -0.144129536 -0.261618969 17 6 -0.042494203 0.000005143 -0.040972958 18 1 0.008335050 0.000007681 0.006807723 19 1 0.012631184 0.000008857 0.006687669 20 8 0.002670225 0.020149177 0.002179437 21 8 0.001589540 -0.021211323 0.001057265 22 1 -0.013705478 0.017605992 -0.026164116 23 1 -0.013774686 -0.017824596 -0.026285746 ------------------------------------------------------------------- Cartesian Forces: Max 0.493940930 RMS 0.134385412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000535151 Magnitude of corrector gradient = 1.1108140596 Magnitude of analytic gradient = 1.1162890720 Magnitude of difference = 0.0055155503 Angle between gradients (degrees)= 0.0343 Pt 1 Step number 2 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000029551 at pt 1 Maximum DWI gradient std dev = 0.001777841 at pt 1 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 = 0.15416 NET REACTION COORDINATE UP TO THIS POINT = 0.15416 # 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 10061000 -2.045205 -0.697959 -0.685420 2 6 10061000 -2.043578 0.706900 -0.680295 3 6 10061000 -1.128428 1.364788 0.136906 4 6 10061003 -0.722579 0.767463 1.457064 5 6 10061003 -0.723623 -0.773483 1.452105 6 6 10061000 -1.135602 -1.360725 0.128774 7 1 10011000 -2.637260 -1.241213 -1.413294 8 1 10011000 -2.634861 1.254897 -1.405130 9 1 10011000 -0.953561 2.431190 0.032363 10 1 10011000 0.266980 1.156461 1.768039 11 1 10011000 0.266647 -1.165576 1.757355 12 1 10011000 -0.964663 -2.427525 0.019504 13 1 10011000 -1.442672 1.136265 2.216622 14 1 10011000 -1.441028 -1.146712 2.212051 15 6 10061000 0.633331 -0.699290 -0.987505 16 6 10061000 0.627577 0.689201 -0.989341 17 6 10061003 2.339712 0.002900 0.376732 18 1 10011000 3.387988 0.006539 0.035491 19 1 10011000 2.205535 0.002803 1.470292 20 8 10081000 1.681864 -1.163998 -0.178596 21 8 10081000 1.673633 1.164635 -0.179788 22 1 10011000 0.345443 -1.413908 -1.744610 23 1 10011000 0.336860 1.399108 -1.749613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404869 0.000000 3 C 2.402421 1.392169 0.000000 4 C 2.913252 2.513367 1.504768 0.000000 5 C 2.514218 2.912206 2.542798 1.540955 0.000000 6 C 1.389081 2.398767 2.725534 2.542465 1.505252 7 H 1.084184 2.164460 3.386877 3.992460 3.477253 8 H 2.163175 1.084113 2.158539 3.476574 3.991359 9 H 3.390940 2.160833 1.085689 2.202524 3.512615 10 H 3.847666 3.396340 2.156654 1.107814 2.192212 11 H 3.395655 3.845185 3.312828 2.192118 1.107948 12 H 2.157751 3.387978 3.797663 3.511857 2.201432 13 H 3.485581 2.989578 2.115702 1.109720 2.179142 14 H 2.993618 3.487781 3.272855 2.179505 1.109725 15 C 2.695516 3.039340 2.937433 3.156861 2.792583 16 C 3.026606 2.689032 2.192808 2.795343 3.150531 17 C 4.565837 4.563568 3.733664 3.336060 3.338146 18 H 5.525904 5.523113 4.717324 4.415500 4.418210 19 H 4.817359 4.814119 3.840343 3.026340 3.030333 20 O 3.790133 4.198914 3.793685 3.491027 2.932244 21 O 4.189830 3.778583 2.826995 2.928969 3.488010 22 H 2.711026 3.367197 3.665181 4.018677 3.431039 23 H 3.347302 2.699829 2.388975 3.435718 4.011954 6 7 8 9 10 6 C 0.000000 7 H 2.155745 0.000000 8 H 3.382620 2.496125 0.000000 9 H 3.797506 4.290840 2.505358 0.000000 10 H 3.315215 4.929942 4.301089 2.475323 0.000000 11 H 2.157930 4.300165 4.927347 4.171478 2.322062 12 H 1.085921 2.501565 4.287118 4.858745 4.173641 13 H 3.269306 4.500637 3.814771 2.585933 1.767639 14 H 2.116396 3.818774 4.502995 4.217825 2.901559 15 C 2.193786 3.342416 3.830709 3.654895 3.342311 16 C 2.925949 3.816464 3.337124 2.564840 2.819842 17 C 3.741492 5.433439 5.430368 4.106194 2.750029 18 H 4.726625 6.321351 6.317317 4.972725 3.750298 19 H 3.849945 5.771942 5.767601 4.236106 2.275429 20 O 2.841002 4.492803 5.097995 4.462661 3.343025 21 O 3.790047 5.088560 4.480260 2.924263 2.402658 22 H 2.388700 3.006012 4.014970 4.430556 4.353350 23 H 3.648720 3.991214 2.995094 2.430189 3.526703 11 12 13 14 15 11 H 0.000000 12 H 2.475635 0.000000 13 H 2.903648 4.213838 0.000000 14 H 1.767274 2.583538 2.282983 0.000000 15 C 2.808226 2.560166 4.236211 3.839311 0.000000 16 C 3.333887 3.642386 3.842395 4.230676 1.388503 17 C 2.751191 4.117460 4.356162 4.357063 2.294765 18 H 3.752524 4.987033 5.419308 5.420960 3.022061 19 H 2.281841 4.249875 3.892450 3.894742 3.000921 20 O 2.398071 2.939362 4.559716 3.932931 1.403463 21 O 3.340960 4.461383 3.931278 4.556790 2.282291 22 H 3.511643 2.419895 5.039058 4.349487 1.080170 23 H 4.345268 4.412126 4.355094 5.033574 2.252105 16 17 18 19 20 16 C 0.000000 17 C 2.295336 0.000000 18 H 3.022611 1.102426 0.000000 19 H 3.001814 1.101761 1.859265 0.000000 20 O 2.281047 1.450105 2.080108 2.086741 0.000000 21 O 1.405577 1.450174 2.080035 2.086993 2.328648 22 H 2.252354 3.237985 3.800462 3.975249 2.073855 23 H 1.080046 3.237616 3.799372 3.976104 3.293425 21 22 23 21 O 0.000000 22 H 3.295701 0.000000 23 H 2.075161 2.813034 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8935237 1.0918952 1.0191738 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.3844318497 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.4019117 ==== Energy= 0.401911742 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026908171 0.015786098 0.001567678 2 6 -0.026497187 -0.014115903 0.001836549 3 6 -0.346424708 0.149412406 0.233025319 4 6 -0.011823511 0.000488501 0.015298041 5 6 -0.012205660 -0.000048808 0.015035821 6 6 -0.344843167 -0.148680625 0.231288260 7 1 0.002861024 0.000583302 -0.000853774 8 1 0.002924501 -0.000403732 -0.000831265 9 1 -0.009012403 0.002208442 -0.002419114 10 1 -0.003192139 0.001315041 0.003095065 11 1 -0.003259779 -0.001318524 0.003063681 12 1 -0.009177191 -0.002107068 -0.002465573 13 1 -0.000644338 -0.001515377 0.001390234 14 1 -0.000670617 0.001544166 0.001381864 15 6 0.410373774 0.109748514 -0.216834036 16 6 0.412887402 -0.111636307 -0.218877669 17 6 -0.037703849 0.000009071 -0.036878175 18 1 0.006607222 0.000008326 0.006594588 19 1 0.011673366 0.000013215 0.005006611 20 8 0.005428718 0.018385999 0.002987050 21 8 0.004335095 -0.019453285 0.001838543 22 1 -0.012332471 0.018371640 -0.022085590 23 1 -0.012395910 -0.018595090 -0.022164109 ------------------------------------------------------------------- Cartesian Forces: Max 0.412887402 RMS 0.111519748 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000176569 at pt 33 Maximum DWI gradient std dev = 0.002014304 at pt 65 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 0.37203 # 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 10061000 -2.046205 -0.697384 -0.685347 2 6 10061000 -2.044563 0.706389 -0.680212 3 6 10061000 -1.140626 1.370043 0.145116 4 6 10061003 -0.723052 0.767494 1.457656 5 6 10061003 -0.724110 -0.773497 1.452686 6 6 10061000 -1.147752 -1.365956 0.136927 7 1 10011000 -2.635984 -1.240911 -1.413831 8 1 10011000 -2.633555 1.254678 -1.405656 9 1 10011000 -0.957698 2.432415 0.031366 10 1 10011000 0.265607 1.157107 1.769333 11 1 10011000 0.265244 -1.166222 1.758634 12 1 10011000 -0.968875 -2.428705 0.018485 13 1 10011000 -1.442888 1.135492 2.217432 14 1 10011000 -1.441255 -1.145927 2.212856 15 6 10061000 0.647874 -0.695562 -0.995226 16 6 10061000 0.642203 0.685405 -0.997130 17 6 10061003 2.338351 0.002901 0.375390 18 1 10011000 3.390648 0.006543 0.038453 19 1 10011000 2.210657 0.002809 1.472229 20 8 10081000 1.682060 -1.163494 -0.178499 21 8 10081000 1.673797 1.164100 -0.179724 22 1 10011000 0.340135 -1.405388 -1.753887 23 1 10011000 0.331524 1.390484 -1.758924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403784 0.000000 3 C 2.404994 1.392373 0.000000 4 C 2.913599 2.514081 1.503395 0.000000 5 C 2.514938 2.912544 2.545190 1.540999 0.000000 6 C 1.389366 2.401374 2.736021 2.544858 1.503896 7 H 1.083490 2.163320 3.388730 3.992297 3.477162 8 H 2.162030 1.083421 2.155699 3.476482 3.991189 9 H 3.390304 2.160274 1.083990 2.204840 3.514624 10 H 3.848254 3.397102 2.158915 1.107424 2.192495 11 H 3.396417 3.845758 3.318517 2.192390 1.107547 12 H 2.157195 3.387344 3.804737 3.513877 2.203760 13 H 3.485621 2.990399 2.107338 1.109435 2.178466 14 H 2.994451 3.487821 3.270480 2.178836 1.109441 15 C 2.711842 3.051871 2.960716 3.168059 2.807256 16 C 3.039219 2.705473 2.225294 2.810095 3.161773 17 C 4.565073 4.562798 3.745049 3.335880 3.337969 18 H 5.529807 5.527004 4.733176 4.417659 4.420379 19 H 4.823513 4.820261 3.855082 3.031766 3.035769 20 O 3.791321 4.199511 3.806717 3.491458 2.933005 21 O 4.190369 3.779708 2.840583 2.929709 3.488411 22 H 2.708813 3.361423 3.674492 4.020671 3.437153 23 H 3.341461 2.697665 2.406868 3.441894 4.013928 6 7 8 9 10 6 C 0.000000 7 H 2.152979 0.000000 8 H 3.384508 2.495604 0.000000 9 H 3.804587 4.289354 2.502117 0.000000 10 H 3.320870 4.929731 4.300606 2.478591 0.000000 11 H 2.160182 4.299679 4.927122 4.174833 2.323353 12 H 1.084188 2.498327 4.285633 4.861150 4.177016 13 H 3.266932 4.500760 3.815581 2.587721 1.766413 14 H 2.108088 3.819589 4.503123 4.218679 2.900699 15 C 2.226089 3.355049 3.839227 3.662785 3.349820 16 C 2.949255 3.825028 3.349859 2.582543 2.831544 17 C 3.752806 5.430690 5.427608 4.109116 2.751643 18 H 4.742418 6.323413 6.319360 4.979259 3.753082 19 H 3.864642 5.776340 5.771983 4.244708 2.281204 20 O 2.854527 4.491942 5.096862 4.465750 3.344484 21 O 3.802972 5.087368 4.479330 2.928814 2.404552 22 H 2.406355 2.999996 4.005003 4.427215 4.357180 23 H 3.657933 3.981134 2.989137 2.439848 3.536581 11 12 13 14 15 11 H 0.000000 12 H 2.478918 0.000000 13 H 2.902774 4.214684 0.000000 14 H 1.766032 2.585330 2.281425 0.000000 15 C 2.819871 2.577842 4.247966 3.854747 0.000000 16 C 3.341386 3.650305 3.857926 4.242474 1.380981 17 C 2.752814 4.120417 4.355876 4.356778 2.285640 18 H 3.755336 4.993623 5.420843 5.422500 3.014009 19 H 2.287639 4.258528 3.897010 3.899306 3.003056 20 O 2.399971 2.943980 4.559728 3.933699 1.398408 21 O 3.342403 4.464443 3.932035 4.556777 2.275062 22 H 3.521451 2.429401 5.040498 4.356114 1.083570 23 H 4.349064 4.408676 4.361762 5.034994 2.243859 16 17 18 19 20 16 C 0.000000 17 C 2.286164 0.000000 18 H 3.014504 1.104929 0.000000 19 H 3.003951 1.104247 1.856907 0.000000 20 O 2.273739 1.448443 2.082145 2.089157 0.000000 21 O 1.400532 1.448505 2.082094 2.089441 2.327609 22 H 2.243957 3.241908 3.809417 3.986188 2.083537 23 H 1.083507 3.241611 3.808424 3.987120 3.293098 21 22 23 21 O 0.000000 22 H 3.295287 0.000000 23 H 2.084903 2.795890 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8890868 1.0877966 1.0163762 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.2884837772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.3477961 ==== Energy= 0.347796061 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024925486 0.014020030 0.002223823 2 6 -0.024518549 -0.012374593 0.002460680 3 6 -0.286367031 0.123015964 0.192595123 4 6 -0.012610270 0.001068105 0.015353131 5 6 -0.012974957 -0.000637903 0.015065974 6 6 -0.285085881 -0.122946223 0.191643749 7 1 0.002691691 0.000724254 -0.001442580 8 1 0.002757448 -0.000541617 -0.001419920 9 1 -0.008974931 0.003014863 -0.001921756 10 1 -0.002793829 0.001473185 0.002560062 11 1 -0.002858730 -0.001475461 0.002524033 12 1 -0.009122909 -0.002926572 -0.001975120 13 1 -0.000317153 -0.001818888 0.002085412 14 1 -0.000342795 0.001840490 0.002073136 15 6 0.343711089 0.084261947 -0.183412310 16 6 0.345802357 -0.085438416 -0.184668886 17 6 -0.032875033 0.000016823 -0.032718169 18 1 0.005026327 0.000006762 0.006276086 19 1 0.010615379 0.000016119 0.003485123 20 8 0.007975447 0.016422527 0.003661522 21 8 0.006859683 -0.017494571 0.002481005 22 1 -0.010809295 0.018561003 -0.018446140 23 1 -0.010862570 -0.018787826 -0.018483980 ------------------------------------------------------------------- Cartesian Forces: Max 0.345802357 RMS 0.092822201 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000043498 at pt 45 Maximum DWI gradient std dev = 0.000770782 at pt 71 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 0.58989 # 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 10061000 -2.047316 -0.696777 -0.685227 2 6 10061000 -2.045656 0.705857 -0.680083 3 6 10061000 -1.152700 1.375212 0.153228 4 6 10061003 -0.723655 0.767557 1.458370 5 6 10061003 -0.724730 -0.773540 1.453387 6 6 10061000 -1.159771 -1.371133 0.145010 7 1 10011000 -2.634537 -1.240467 -1.414781 8 1 10011000 -2.632072 1.254337 -1.406593 9 1 10011000 -0.962646 2.434230 0.030454 10 1 10011000 0.264168 1.157957 1.770599 11 1 10011000 0.263770 -1.167073 1.759879 12 1 10011000 -0.973898 -2.430480 0.017542 13 1 10011000 -1.442976 1.134414 2.218772 14 1 10011000 -1.441357 -1.144838 2.214188 15 6 10061000 0.662451 -0.692161 -1.003065 16 6 10061000 0.656869 0.681963 -1.005014 17 6 10061003 2.336940 0.002902 0.373970 18 1 10011000 3.393018 0.006547 0.041808 19 1 10011000 2.216204 0.002819 1.473767 20 8 10081000 1.682381 -1.162960 -0.178361 21 8 10081000 1.674079 1.163529 -0.179628 22 1 10011000 0.334610 -1.395212 -1.763158 23 1 10011000 0.325974 1.380183 -1.768207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402644 0.000000 3 C 2.407589 1.392772 0.000000 4 C 2.913995 2.514851 1.502238 0.000000 5 C 2.515711 2.912929 2.547687 1.541106 0.000000 6 C 1.389887 2.404050 2.746366 2.547373 1.502741 7 H 1.082902 2.162115 3.390616 3.992322 3.477323 8 H 2.160822 1.082835 2.153183 3.476640 3.991206 9 H 3.389973 2.159872 1.082919 2.207682 3.517262 10 H 3.848906 3.397869 2.161157 1.107109 2.192994 11 H 3.397182 3.846391 3.324293 2.192877 1.107220 12 H 2.156812 3.387027 3.812305 3.516539 2.206623 13 H 3.485928 2.991695 2.099694 1.109152 2.177609 14 H 2.995756 3.488130 3.268261 2.177984 1.109160 15 C 2.728348 3.064738 2.984262 3.179738 2.822242 16 C 3.052180 2.722093 2.257579 2.825144 3.173491 17 C 4.564335 4.562052 3.756268 3.335845 3.337937 18 H 5.533578 5.530763 4.748601 4.419591 4.422323 19 H 4.829937 4.826673 3.869986 3.037734 3.041749 20 O 3.792740 4.200293 3.819679 3.492104 2.934013 21 O 4.191080 3.781051 2.854169 2.930693 3.489020 22 H 2.706163 3.354580 3.682374 4.021907 3.443086 23 H 3.334533 2.695061 2.424544 3.447873 4.015117 6 7 8 9 10 6 C 0.000000 7 H 2.150571 0.000000 8 H 3.386478 2.494819 0.000000 9 H 3.812187 4.288045 2.498847 0.000000 10 H 3.326625 4.929662 4.300237 2.482347 0.000000 11 H 2.162386 4.299307 4.927035 4.179042 2.325054 12 H 1.083057 2.495075 4.284341 4.864740 4.181254 13 H 3.264729 4.501398 3.817277 2.590169 1.765149 14 H 2.100476 3.821288 4.503765 4.219904 2.899733 15 C 2.258223 3.367534 3.847801 3.671979 3.357794 16 C 2.972867 3.833667 3.362441 2.601051 2.843380 17 C 3.763959 5.427816 5.424719 4.112984 2.753381 18 H 4.757788 6.325197 6.321120 4.986541 3.755552 19 H 3.879503 5.780931 5.776551 4.254409 2.287552 20 O 2.868054 4.491161 5.095722 4.469849 3.346106 21 O 3.815836 5.086156 4.478462 2.934474 2.406505 22 H 2.423811 2.993518 3.993551 4.423183 4.360168 23 H 3.665730 3.969552 2.982722 2.450865 3.546314 11 12 13 14 15 11 H 0.000000 12 H 2.482692 0.000000 13 H 2.901793 4.215912 0.000000 14 H 1.764752 2.587788 2.279257 0.000000 15 C 2.831669 2.596349 4.260215 3.870613 0.000000 16 C 3.349343 3.659552 3.873869 4.254764 1.374137 17 C 2.754563 4.124323 4.355614 4.356517 2.276676 18 H 3.757838 5.000965 5.422001 5.423662 3.005986 19 H 2.294015 4.268288 3.901940 3.904240 3.005303 20 O 2.401926 2.949712 4.559827 3.934763 1.393573 21 O 3.344005 4.468508 3.933091 4.556848 2.268265 22 H 3.531127 2.440260 5.041288 4.363030 1.086048 23 H 4.351985 4.404511 4.368705 5.035738 2.234563 16 17 18 19 20 16 C 0.000000 17 C 2.277139 0.000000 18 H 3.006416 1.107089 0.000000 19 H 3.006180 1.106404 1.853487 0.000000 20 O 2.266885 1.446634 2.083867 2.091300 0.000000 21 O 1.395666 1.446690 2.083841 2.091617 2.326504 22 H 2.234566 3.245207 3.817943 3.996570 2.093325 23 H 1.086032 3.244968 3.817040 3.997561 3.291660 21 22 23 21 O 0.000000 22 H 3.293767 0.000000 23 H 2.094734 2.775413 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8845378 1.0835894 1.0135021 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.1913438053 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.3025439 ==== Energy= 0.302543900 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022978823 0.012149883 0.002894584 2 6 -0.022596649 -0.010553084 0.003086799 3 6 -0.237574332 0.101253637 0.159380373 4 6 -0.013277012 0.001629224 0.015371775 5 6 -0.013617975 -0.001219169 0.015076697 6 6 -0.236477177 -0.101623775 0.158967228 7 1 0.002542551 0.000872835 -0.001955935 8 1 0.002610054 -0.000686800 -0.001933563 9 1 -0.008899084 0.003463306 -0.001382398 10 1 -0.002425958 0.001585144 0.002038790 11 1 -0.002487644 -0.001585594 0.002000325 12 1 -0.009025012 -0.003403471 -0.001437538 13 1 -0.000018729 -0.002056956 0.002718406 14 1 -0.000043050 0.002072995 0.002702736 15 6 0.288182767 0.064017504 -0.156503977 16 6 0.289975582 -0.064684509 -0.157217738 17 6 -0.027992551 0.000021126 -0.028481546 18 1 0.003614966 0.000006185 0.005837190 19 1 0.009445966 0.000019250 0.002148158 20 8 0.010259411 0.014225594 0.004159157 21 8 0.009150280 -0.015283582 0.002970439 22 1 -0.009164090 0.018118614 -0.015217627 23 1 -0.009203490 -0.018338355 -0.015222335 ------------------------------------------------------------------- Cartesian Forces: Max 0.289975582 RMS 0.077490618 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000034450 at pt 45 Maximum DWI gradient std dev = 0.000765470 at pt 71 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 0.80775 # 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 10061000 -2.048535 -0.696158 -0.685049 2 6 10061000 -2.046855 0.705325 -0.679895 3 6 10061000 -1.164663 1.380282 0.161235 4 6 10061003 -0.724407 0.767662 1.459222 5 6 10061003 -0.725500 -0.773624 1.454223 6 6 10061000 -1.171677 -1.376232 0.153005 7 1 10011000 -2.632901 -1.239840 -1.416221 8 1 10011000 -2.630391 1.253833 -1.408019 9 1 10011000 -0.968484 2.436583 0.029735 10 1 10011000 0.262681 1.159027 1.771770 11 1 10011000 0.262243 -1.168142 1.761025 12 1 10011000 -0.979811 -2.432804 0.016787 13 1 10011000 -1.442894 1.132995 2.220760 14 1 10011000 -1.441291 -1.143411 2.216165 15 6 10061000 0.677028 -0.689096 -1.011075 16 6 10061000 0.671539 0.678872 -1.013051 17 6 10061003 2.335526 0.002903 0.372512 18 1 10011000 3.394993 0.006551 0.045479 19 1 10011000 2.222017 0.002833 1.474803 20 8 10081000 1.682852 -1.162418 -0.178181 21 8 10081000 1.674505 1.162944 -0.179497 22 1 10011000 0.329123 -1.383588 -1.772239 23 1 10011000 0.320465 1.368419 -1.777281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401493 0.000000 3 C 2.410192 1.393316 0.000000 4 C 2.914444 2.515666 1.501299 0.000000 5 C 2.516526 2.913370 2.550292 1.541295 0.000000 6 C 1.390581 2.406769 2.756535 2.550007 1.501792 7 H 1.082445 2.160855 3.392511 3.992567 3.477785 8 H 2.159562 1.082378 2.151024 3.477098 3.991443 9 H 3.389911 2.159564 1.082382 2.210951 3.520460 10 H 3.849595 3.398596 2.163350 1.106885 2.193735 11 H 3.397903 3.847064 3.330143 2.193605 1.106982 12 H 2.156545 3.387004 3.820296 3.519778 2.209926 13 H 3.486592 2.993571 2.092895 1.108888 2.176564 14 H 2.997636 3.488795 3.266234 2.176944 1.108898 15 C 2.745002 3.077926 3.008066 3.191948 2.837590 16 C 3.065468 2.738860 2.289664 2.840543 3.185734 17 C 4.563674 4.561384 3.767378 3.336013 3.338109 18 H 5.537099 5.534271 4.763506 4.421245 4.423990 19 H 4.836441 4.833164 3.884897 3.044112 3.048140 20 O 3.794412 4.201296 3.832606 3.493021 2.935312 21 O 4.192000 3.782635 2.867787 2.931966 3.489893 22 H 2.703295 3.346945 3.688996 4.022455 3.448817 23 H 3.326802 2.692240 2.442046 3.453639 4.015596 6 7 8 9 10 6 C 0.000000 7 H 2.148546 0.000000 8 H 3.388493 2.493688 0.000000 9 H 3.820215 4.286859 2.495590 0.000000 10 H 3.332464 4.929730 4.299989 2.486484 0.000000 11 H 2.164522 4.299057 4.927082 4.184030 2.327194 12 H 1.082457 2.491863 4.283198 4.869418 4.186287 13 H 3.262728 4.502677 3.820051 2.593261 1.763875 14 H 2.093687 3.824063 4.505047 4.221420 2.898659 15 C 2.290185 3.379807 3.856366 3.682508 3.366224 16 C 2.996762 3.842307 3.374807 2.620425 2.855336 17 C 3.775006 5.424873 5.421757 4.117861 2.755219 18 H 4.772643 6.326576 6.322469 4.994520 3.757613 19 H 3.894371 5.785541 5.781135 4.265051 2.294334 20 O 2.881620 4.490486 5.094589 4.475000 3.347880 21 O 3.828671 5.084939 4.477684 2.941313 2.408465 22 H 2.441110 2.986804 3.980876 4.418666 4.362259 23 H 3.672275 3.956735 2.976077 2.463264 3.555692 11 12 13 14 15 11 H 0.000000 12 H 2.486852 0.000000 13 H 2.900704 4.217448 0.000000 14 H 1.763460 2.590900 2.276411 0.000000 15 C 2.843601 2.615747 4.273036 3.886998 0.000000 16 C 3.357750 3.670156 3.890320 4.267622 1.367980 17 C 2.756414 4.129245 4.355409 4.356310 2.267993 18 H 3.759936 5.009010 5.422718 5.424382 2.997926 19 H 2.300830 4.278999 3.907082 3.909388 3.007548 20 O 2.403888 2.956630 4.560058 3.936181 1.389038 21 O 3.345754 4.473625 3.934502 4.557044 2.261976 22 H 3.540458 2.452504 5.041555 4.370288 1.087534 23 H 4.353980 4.399852 4.375979 5.035940 2.224316 16 17 18 19 20 16 C 0.000000 17 C 2.268386 0.000000 18 H 2.998284 1.108798 0.000000 19 H 3.008393 1.108120 1.849014 0.000000 20 O 2.260556 1.444721 2.085171 2.093051 0.000000 21 O 1.391072 1.444770 2.085171 2.093403 2.325378 22 H 2.224265 3.247764 3.825722 4.006057 2.102979 23 H 1.087555 3.247571 3.824900 4.007091 3.289128 21 22 23 21 O 0.000000 22 H 3.291156 0.000000 23 H 2.104414 2.752026 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8798457 1.0792598 1.0105394 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.0929426700 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.2645927 ==== Energy= 0.264592661 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021102267 0.010240295 0.003541420 2 6 -0.020757358 -0.008709169 0.003681622 3 6 -0.197774035 0.083243269 0.131948691 4 6 -0.013815083 0.002151053 0.015359184 5 6 -0.014128048 -0.001768512 0.015068597 6 6 -0.196798553 -0.083897660 0.131898599 7 1 0.002423301 0.001022661 -0.002374553 8 1 0.002491526 -0.000833657 -0.002353327 9 1 -0.008789244 0.003607397 -0.000808268 10 1 -0.002098774 0.001646027 0.001534405 11 1 -0.002156942 -0.001644332 0.001495258 12 1 -0.008890686 -0.003579452 -0.000861107 13 1 0.000251770 -0.002220650 0.003269851 14 1 0.000228999 0.002232506 0.003251394 15 6 0.241752967 0.048186515 -0.134626753 16 6 0.243317625 -0.048492073 -0.134970093 17 6 -0.023190999 0.000022568 -0.024281741 18 1 0.002443031 0.000006572 0.005287629 19 1 0.008197009 0.000022423 0.001064952 20 8 0.012242300 0.011864081 0.004464287 21 8 0.011160423 -0.012894219 0.003285760 22 1 -0.007491381 0.017040355 -0.012448640 23 1 -0.007515580 -0.017245998 -0.012427165 ------------------------------------------------------------------- Cartesian Forces: Max 0.243317625 RMS 0.064867486 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000027423 at pt 45 Maximum DWI gradient std dev = 0.000782789 at pt 71 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 1.02561 # 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 10061000 -2.049864 -0.695547 -0.684795 2 6 10061000 -2.048163 0.704812 -0.679634 3 6 10061000 -1.176528 1.385234 0.169118 4 6 10061003 -0.725332 0.767820 1.460233 5 6 10061003 -0.726444 -0.773757 1.455215 6 6 10061000 -1.183481 -1.381234 0.160894 7 1 10011000 -2.631037 -1.238980 -1.418220 8 1 10011000 -2.628473 1.253122 -1.410002 9 1 10011000 -0.975325 2.439395 0.029339 10 1 10011000 0.261151 1.160325 1.772775 11 1 10011000 0.260670 -1.169439 1.762000 12 1 10011000 -0.986722 -2.435605 0.016352 13 1 10011000 -1.442596 1.131213 2.223518 14 1 10011000 -1.441010 -1.141621 2.218908 15 6 10061000 0.691574 -0.686363 -1.019300 16 6 10061000 0.686181 0.676128 -1.021291 17 6 10061003 2.334156 0.002904 0.371050 18 1 10011000 3.396530 0.006556 0.049377 19 1 10011000 2.227929 0.002852 1.475299 20 8 10081000 1.683502 -1.161894 -0.177956 21 8 10081000 1.675102 1.162370 -0.179330 22 1 10011000 0.323897 -1.370848 -1.781050 23 1 10011000 0.315226 1.355526 -1.786068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400369 0.000000 3 C 2.412785 1.393952 0.000000 4 C 2.914957 2.516522 1.500585 0.000000 5 C 2.517380 2.913878 2.553010 1.541586 0.000000 6 C 1.391394 2.409512 2.766489 2.552766 1.501059 7 H 1.082124 2.159531 3.394368 3.993050 3.478582 8 H 2.158245 1.082054 2.149237 3.477889 3.991919 9 H 3.390056 2.159259 1.082255 2.214524 3.524118 10 H 3.850287 3.399226 2.165461 1.106748 2.194736 11 H 3.398522 3.847739 3.336040 2.194592 1.106831 12 H 2.156313 3.387222 3.828600 3.523500 2.213552 13 H 3.487709 2.996134 2.087074 1.108660 2.175333 14 H 3.000196 3.489913 3.264442 2.175717 1.108672 15 C 2.761786 3.091423 3.032104 3.204739 2.853356 16 C 3.079069 2.755755 2.321549 2.856350 3.198555 17 C 4.563143 4.560847 3.778427 3.336447 3.338546 18 H 5.540322 5.537481 4.777860 4.422644 4.425402 19 H 4.842859 4.839571 3.899669 3.050763 3.054807 20 O 3.796365 4.202569 3.845528 3.494272 2.936961 21 O 4.193176 3.784490 2.881471 2.933585 3.491096 22 H 2.700472 3.338884 3.694647 4.022524 3.454439 23 H 3.318637 2.689467 2.459464 3.459281 4.015574 6 7 8 9 10 6 C 0.000000 7 H 2.146917 0.000000 8 H 3.390508 2.492117 0.000000 9 H 3.828555 4.285702 2.492356 0.000000 10 H 3.338360 4.929895 4.299838 2.490876 0.000000 11 H 2.166557 4.298907 4.927225 4.189687 2.329789 12 H 1.082269 2.488710 4.282119 4.875031 4.192008 13 H 3.260974 4.504715 3.824086 2.596941 1.762603 14 H 2.087859 3.828099 4.507089 4.223120 2.897472 15 C 2.321968 3.391793 3.864836 3.694395 3.375086 16 C 3.020916 3.850860 3.386879 2.640745 2.867386 17 C 3.785997 5.421891 5.418752 4.123823 2.757137 18 H 4.786951 6.327460 6.323319 5.003221 3.759240 19 H 3.909101 5.790004 5.785566 4.276492 2.301402 20 O 2.895258 4.489926 5.093463 4.481251 3.349796 21 O 3.841506 5.083715 4.477002 2.949424 2.410389 22 H 2.458341 2.980045 3.967289 4.414005 4.363537 23 H 3.677857 3.942998 2.969390 2.477094 3.564602 11 12 13 14 15 11 H 0.000000 12 H 2.491275 0.000000 13 H 2.899502 4.219194 0.000000 14 H 1.762173 2.594615 2.272839 0.000000 15 C 2.855639 2.636114 4.286506 3.903993 0.000000 16 C 3.366583 3.682144 3.907375 4.281125 1.362503 17 C 2.758346 4.135259 4.355292 4.356190 2.259699 18 H 3.761603 5.017782 5.422995 5.424663 2.989815 19 H 2.307937 4.290522 3.912261 3.914573 3.009723 20 O 2.405813 2.964825 4.560472 3.938012 1.384886 21 O 3.347643 4.479846 3.936329 4.557419 2.256256 22 H 3.549333 2.466188 5.041565 4.378025 1.088103 23 H 4.355136 4.395049 4.383724 5.035865 2.213341 16 17 18 19 20 16 C 0.000000 17 C 2.260015 0.000000 18 H 2.990091 1.110012 0.000000 19 H 3.010523 1.109346 1.843609 0.000000 20 O 2.254814 1.442745 2.086006 2.094347 0.000000 21 O 1.386829 1.442786 2.086031 2.094731 2.324279 22 H 2.213277 3.249596 3.832594 4.014499 2.112367 23 H 1.088151 3.249434 3.831841 4.015554 3.285666 21 22 23 21 O 0.000000 22 H 3.287621 0.000000 23 H 2.113806 2.726392 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8749726 1.0747896 1.0074737 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.9926085130 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.2326871 ==== Energy= 0.232687106 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019314002 0.008356723 0.004132234 2 6 -0.019015583 -0.006907284 0.004214699 3 6 -0.165190746 0.068272225 0.109200467 4 6 -0.014222963 0.002609879 0.015312250 5 6 -0.014503790 -0.002261520 0.015037332 6 6 -0.164308358 -0.069094807 0.109382896 7 1 0.002335865 0.001162518 -0.002686588 8 1 0.002403517 -0.000971731 -0.002667585 9 1 -0.008643452 0.003518366 -0.000213044 10 1 -0.001815466 0.001653417 0.001051667 11 1 -0.001869701 -0.001649300 0.001013708 12 1 -0.008719384 -0.003520688 -0.000259983 13 1 0.000493738 -0.002301139 0.003721098 14 1 0.000472496 0.002310088 0.003700548 15 6 0.202824702 0.036014904 -0.116654045 16 6 0.204195601 -0.036072787 -0.116755210 17 6 -0.018568289 0.000021493 -0.020203102 18 1 0.001543596 0.000007825 0.004648891 19 1 0.006905098 0.000025423 0.000267280 20 8 0.013884661 0.009419274 0.004560069 21 8 0.012850232 -0.010408370 0.003410645 22 1 -0.005864340 0.015394178 -0.010127315 23 1 -0.005873432 -0.015578686 -0.010086914 ------------------------------------------------------------------- Cartesian Forces: Max 0.204195601 RMS 0.054437223 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021947 at pt 45 Maximum DWI gradient std dev = 0.000788929 at pt 71 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 1.24347 # 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 10061000 -2.051306 -0.694965 -0.684451 2 6 10061000 -2.049583 0.704340 -0.679286 3 6 10061000 -1.188312 1.390046 0.176860 4 6 10061003 -0.726457 0.768040 1.461428 5 6 10061003 -0.727590 -0.773951 1.456389 6 6 10061000 -1.195200 -1.386114 0.168656 7 1 10011000 -2.628891 -1.237839 -1.420830 8 1 10011000 -2.626265 1.252159 -1.412596 9 1 10011000 -0.983292 2.442568 0.029425 10 1 10011000 0.259579 1.161849 1.773532 11 1 10011000 0.259050 -1.170957 1.762723 12 1 10011000 -0.994747 -2.438793 0.016398 13 1 10011000 -1.442031 1.129065 2.227159 14 1 10011000 -1.440464 -1.139465 2.222528 15 6 10061000 0.706060 -0.683945 -1.027791 16 6 10061000 0.700767 0.673713 -1.029782 17 6 10061003 2.332880 0.002906 0.369627 18 1 10011000 3.397649 0.006564 0.053379 19 1 10011000 2.233741 0.002877 1.475283 20 8 10081000 1.684358 -1.161414 -0.177691 21 8 10081000 1.675899 1.161834 -0.179131 22 1 10011000 0.319165 -1.357481 -1.789545 23 1 10011000 0.310492 1.341999 -1.794519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399315 0.000000 3 C 2.415344 1.394621 0.000000 4 C 2.915545 2.517414 1.500105 0.000000 5 C 2.518265 2.914467 2.555845 1.541999 0.000000 6 C 1.392264 2.412255 2.776181 2.555652 1.500553 7 H 1.081929 2.158134 3.396124 3.993772 3.479731 8 H 2.156865 1.081856 2.147811 3.479031 3.992639 9 H 3.390338 2.158862 1.082392 2.218252 3.528116 10 H 3.850926 3.399686 2.167447 1.106690 2.195997 11 H 3.398967 3.848367 3.341939 2.195839 1.106757 12 H 2.156025 3.387616 3.837086 3.527587 2.217351 13 H 3.489380 2.999488 2.082356 1.108481 2.173932 14 H 3.003537 3.491585 3.262938 2.174317 1.108494 15 C 2.778682 3.105215 3.056349 3.218163 2.869599 16 C 3.092966 2.772762 2.353240 2.872628 3.212006 17 C 4.562806 4.560506 3.789474 3.337215 3.339317 18 H 5.543253 5.540400 4.791692 4.423878 4.426651 19 H 4.849028 4.845729 3.914153 3.057522 3.061585 20 O 3.798627 4.204159 3.858483 3.495931 2.939020 21 O 4.194653 3.786645 2.895258 2.935613 3.492700 22 H 2.698017 3.330878 3.699749 4.022435 3.460100 23 H 3.310524 2.687064 2.476905 3.464950 4.015378 6 7 8 9 10 6 C 0.000000 7 H 2.145675 0.000000 8 H 3.392461 2.490013 0.000000 9 H 3.837069 4.284464 2.489149 0.000000 10 H 3.344268 4.930082 4.299729 2.495372 0.000000 11 H 2.168452 4.298800 4.927391 4.195867 2.332831 12 H 1.082357 2.485628 4.281005 4.881392 4.198271 13 H 3.259522 4.507626 3.829540 2.601108 1.761343 14 H 2.083118 3.833549 4.510002 4.224887 2.896168 15 C 2.353575 3.403406 3.873108 3.707655 3.384333 16 C 3.045297 3.859219 3.398571 2.662109 2.879495 17 C 3.796988 5.418889 5.415725 4.130943 2.759108 18 H 4.800740 6.327797 6.323617 5.012717 3.760464 19 H 3.923545 5.794138 5.789664 4.288578 2.308568 20 O 2.909003 4.489471 5.092327 4.488646 3.351838 21 O 3.854375 5.082467 4.476406 2.958898 2.412231 22 H 2.475615 2.973432 3.953210 4.409696 4.364183 23 H 3.682902 3.928763 2.962850 2.492369 3.572959 11 12 13 14 15 11 H 0.000000 12 H 2.495809 0.000000 13 H 2.898185 4.221035 0.000000 14 H 1.760897 2.598832 2.268536 0.000000 15 C 2.867745 2.657548 4.300697 3.921688 0.000000 16 C 3.375797 3.695532 3.925123 4.295347 1.357670 17 C 2.760334 4.142435 4.355297 4.356189 2.251907 18 H 3.762874 5.027353 5.422898 5.424567 2.981675 19 H 2.315149 4.302701 3.917259 3.919580 3.011796 20 O 2.407655 2.974386 4.561130 3.940310 1.381200 21 O 3.349653 4.487215 3.938628 4.558033 2.251158 22 H 3.557669 2.481336 5.041689 4.386406 1.087937 23 H 4.355636 4.390611 4.392103 5.035890 2.201999 16 17 18 19 20 16 C 0.000000 17 C 2.252137 0.000000 18 H 2.981861 1.110747 0.000000 19 H 3.012537 1.110091 1.837527 0.000000 20 O 2.249712 1.440757 2.086369 2.095166 0.000000 21 O 1.383023 1.440789 2.086415 2.095580 2.323264 22 H 2.201955 3.250804 3.838496 4.021850 2.121383 23 H 1.088000 3.250654 3.837792 4.022902 3.281573 21 22 23 21 O 0.000000 22 H 3.283460 0.000000 23 H 2.122799 2.699499 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8698759 1.0701586 1.0042884 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.8892207802 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.2058128 ==== Energy= 0.205812819 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017626927 0.006572814 0.004635762 2 6 -0.017380499 -0.005219558 0.004657132 3 6 -0.138416775 0.055760382 0.090289006 4 6 -0.014505794 0.002980581 0.015223016 5 6 -0.014750890 -0.002672105 0.014973311 6 6 -0.137617096 -0.056664360 0.090606101 7 1 0.002276579 0.001277698 -0.002886946 8 1 0.002342212 -0.001087183 -0.002871313 9 1 -0.008457290 0.003277827 0.000382881 10 1 -0.001574208 0.001608023 0.000597025 11 1 -0.001624000 -0.001601299 0.000562125 12 1 -0.008508286 -0.003304990 0.000344652 13 1 0.000705761 -0.002291809 0.004056480 14 1 0.000685851 0.002298965 0.004034600 15 6 0.170136564 0.026777419 -0.101722616 16 6 0.171328330 -0.026675356 -0.101678059 17 6 -0.014206881 0.000018449 -0.016317772 18 1 0.000918591 0.000009692 0.003956384 19 1 0.005615535 0.000027999 -0.000245753 20 8 0.015153583 0.006995589 0.004435695 21 8 0.014185408 -0.007931651 0.003334041 22 1 -0.004342180 0.013312398 -0.008208931 23 1 -0.004337587 -0.013469525 -0.008156822 ------------------------------------------------------------------- Cartesian Forces: Max 0.171328330 RMS 0.045792710 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017676 at pt 45 Maximum DWI gradient std dev = 0.000783953 at pt 71 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 1.46132 # 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 10061000 -2.052864 -0.694433 -0.684002 2 6 10061000 -2.051121 0.703929 -0.678838 3 6 10061000 -1.200034 1.394690 0.184443 4 6 10061003 -0.727811 0.768329 1.462833 5 6 10061003 -0.728965 -0.774214 1.457772 6 6 10061000 -1.206851 -1.390844 0.176272 7 1 10011000 -2.626402 -1.236382 -1.424082 8 1 10011000 -2.623705 1.250911 -1.415834 9 1 10011000 -0.992503 2.446013 0.030175 10 1 10011000 0.257962 1.163575 1.773948 11 1 10011000 0.257379 -1.172675 1.763102 12 1 10011000 -1.004001 -2.442279 0.017111 13 1 10011000 -1.441146 1.126583 2.231773 14 1 10011000 -1.439601 -1.136976 2.227118 15 6 10061000 0.720460 -0.681822 -1.036590 16 6 10061000 0.715270 0.671604 -1.038573 17 6 10061003 2.331758 0.002907 0.368290 18 1 10011000 3.398429 0.006576 0.057349 19 1 10011000 2.239231 0.002909 1.474844 20 8 10081000 1.685447 -1.161011 -0.177393 21 8 10081000 1.676924 1.161367 -0.178907 22 1 10011000 0.315158 -1.344102 -1.797694 23 1 10011000 0.306497 1.328465 -1.802607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398373 0.000000 3 C 2.417840 1.395261 0.000000 4 C 2.916220 2.518342 1.499868 0.000000 5 C 2.519181 2.915151 2.558793 1.542552 0.000000 6 C 1.393125 2.414969 2.785555 2.558661 1.500284 7 H 1.081838 2.156651 3.397708 3.994721 3.481229 8 H 2.155412 1.081761 2.146718 3.480520 3.993593 9 H 3.390696 2.158293 1.082658 2.221980 3.532330 10 H 3.851445 3.399896 2.169261 1.106688 2.197503 11 H 3.399156 3.848881 3.347773 2.197330 1.106739 12 H 2.155606 3.388130 3.845615 3.531911 2.221169 13 H 3.491710 3.003724 2.078840 1.108360 2.172396 14 H 3.007749 3.493918 3.261786 2.172778 1.108373 15 C 2.795676 3.119287 3.080766 3.232266 2.886384 16 C 3.107144 2.789869 2.384745 2.889441 3.226134 17 C 4.562731 4.560431 3.800581 3.338391 3.340496 18 H 5.545955 5.543091 4.805088 4.425100 4.427889 19 H 4.854790 4.851483 3.928197 3.064204 3.068289 20 O 3.801226 4.206113 3.871503 3.498072 2.941558 21 O 4.196479 3.789129 2.909184 2.938118 3.494781 22 H 2.696277 3.323484 3.704815 4.022584 3.465981 23 H 3.303026 2.685380 2.494471 3.470827 4.015410 6 7 8 9 10 6 C 0.000000 7 H 2.144788 0.000000 8 H 3.394281 2.487307 0.000000 9 H 3.845616 4.283051 2.485967 0.000000 10 H 3.350120 4.930187 4.299574 2.499811 0.000000 11 H 2.170161 4.298651 4.927479 4.202398 2.336275 12 H 1.082587 2.482622 4.279769 4.888323 4.204903 13 H 3.258437 4.511508 3.836526 2.605612 1.760096 14 H 2.079565 3.840526 4.513890 4.226614 2.894757 15 C 2.385011 3.414553 3.881072 3.722309 3.393894 16 C 3.069868 3.867272 3.409791 2.684630 2.891616 17 C 3.808040 5.415883 5.412691 4.139299 2.761097 18 H 4.814097 6.327572 6.323348 5.023134 3.761369 19 H 3.937552 5.797758 5.793244 4.301155 2.315608 20 O 2.922891 4.489093 5.091158 4.497235 3.353975 21 O 3.867311 5.081169 4.475871 2.969827 2.413939 22 H 2.493038 2.967147 3.939141 4.406366 4.364440 23 H 3.687930 3.914539 2.956635 2.509064 3.580683 11 12 13 14 15 11 H 0.000000 12 H 2.500292 0.000000 13 H 2.896761 4.222866 0.000000 14 H 1.759638 2.603400 2.263564 0.000000 15 C 2.879871 2.680160 4.315676 3.940154 0.000000 16 C 3.385323 3.710340 3.943640 4.310355 1.353437 17 C 2.762344 4.150849 4.355459 4.356343 2.244732 18 H 3.763831 5.037846 5.422547 5.424218 2.973569 19 H 2.322246 4.315377 3.921831 3.924163 3.013772 20 O 2.409364 2.985399 4.562099 3.943117 1.378057 21 O 3.351755 4.495781 3.941440 4.558954 2.246728 22 H 3.565388 2.497936 5.042369 4.395587 1.087274 23 H 4.355731 4.387173 4.401276 5.036461 2.190753 16 17 18 19 20 16 C 0.000000 17 C 2.244872 0.000000 18 H 2.973659 1.111074 0.000000 19 H 3.014445 1.110416 1.831133 0.000000 20 O 2.245295 1.438816 2.086305 2.095537 0.000000 21 O 1.379736 1.438840 2.086369 2.095975 2.322394 22 H 2.190759 3.251553 3.843446 4.028151 2.129927 23 H 1.087341 3.251396 3.842768 4.029175 3.277242 21 22 23 21 O 0.000000 22 H 3.279063 0.000000 23 H 2.131289 2.672586 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645118 1.0653454 1.0009656 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.7813109231 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1831398 ==== Energy= 0.183139757 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016048473 0.004963359 0.005022483 2 6 -0.015855481 -0.003718632 0.004982489 3 6 -0.116335610 0.045246083 0.074566473 4 6 -0.014673576 0.003239272 0.015079105 5 6 -0.014880364 -0.002975096 0.014862066 6 6 -0.115616705 -0.046166440 0.074945738 7 1 0.002236806 0.001352572 -0.002976955 8 1 0.002298972 -0.001165278 -0.002965739 9 1 -0.008226604 0.002962643 0.000954840 10 1 -0.001369372 0.001513522 0.000178176 11 1 -0.001414191 -0.001504142 0.000148064 12 1 -0.008254786 -0.003007048 0.000926993 13 1 0.000885138 -0.002189894 0.004265420 14 1 0.000866281 0.002196152 0.004242994 15 6 0.142688428 0.019788260 -0.089174904 16 6 0.143706611 -0.019592898 -0.089056811 17 6 -0.010174877 0.000014123 -0.012685964 18 1 0.000540135 0.000011792 0.003256209 19 1 0.004378723 0.000029879 -0.000506643 20 8 0.016028899 0.004712339 0.004088978 21 8 0.015143230 -0.005585268 0.003052423 22 1 -0.002969456 0.010973475 -0.006631251 23 1 -0.002953726 -0.011098776 -0.006574184 ------------------------------------------------------------------- Cartesian Forces: Max 0.143706611 RMS 0.038613669 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014327 at pt 45 Maximum DWI gradient std dev = 0.000770890 at pt 71 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 = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 1.67917 # 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 10061000 -2.054540 -0.693968 -0.683436 2 6 10061000 -2.052778 0.703593 -0.678279 3 6 10061000 -1.211707 1.399129 0.191848 4 6 10061003 -0.729425 0.768693 1.464475 5 6 10061003 -0.730599 -0.774551 1.459393 6 6 10061000 -1.218449 -1.395383 0.183720 7 1 10011000 -2.623504 -1.234595 -1.427978 8 1 10011000 -2.620729 1.249365 -1.419718 9 1 10011000 -1.003067 2.449660 0.031777 10 1 10011000 0.256295 1.165465 1.773921 11 1 10011000 0.255658 -1.174550 1.763040 12 1 10011000 -1.014588 -2.445990 0.018684 13 1 10011000 -1.439890 1.123840 2.237417 14 1 10011000 -1.438369 -1.134225 2.232733 15 6 10061000 0.734748 -0.679976 -1.045738 16 6 10061000 0.729660 0.669782 -1.047706 17 6 10061003 2.330851 0.002909 0.367088 18 1 10011000 3.398996 0.006593 0.061153 19 1 10011000 2.244173 0.002949 1.474123 20 8 10081000 1.686791 -1.160711 -0.177078 21 8 10081000 1.678199 1.160998 -0.178675 22 1 10011000 0.312094 -1.331394 -1.805465 23 1 10011000 0.303458 1.315615 -1.810305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397572 0.000000 3 C 2.420236 1.395812 0.000000 4 C 2.916990 2.519305 1.499875 0.000000 5 C 2.520125 2.915941 2.561839 1.543253 0.000000 6 C 1.393911 2.417612 2.794532 2.561777 1.500257 7 H 1.081823 2.155075 3.399045 3.995871 3.483050 8 H 2.153886 1.081742 2.145907 3.482334 3.994760 9 H 3.391095 2.157504 1.082944 2.225568 3.536646 10 H 3.851759 3.399769 2.170848 1.106719 2.199216 11 H 3.399002 3.849200 3.353450 2.199027 1.106754 12 H 2.155007 3.388727 3.854060 3.536356 2.224859 13 H 3.494796 3.008907 2.076585 1.108300 2.170784 14 H 3.012894 3.497008 3.261054 2.171156 1.108313 15 C 2.812754 3.133623 3.105315 3.247093 2.903768 16 C 3.121582 2.807059 2.416059 2.906848 3.240988 17 C 4.562992 4.560697 3.811805 3.340056 3.342163 18 H 5.548536 5.545666 4.818175 4.426507 4.429313 19 H 4.860009 4.856700 3.941657 3.070626 3.074735 20 O 3.804182 4.208469 3.884607 3.500770 2.944645 21 O 4.198693 3.791967 2.923277 2.941172 3.497417 22 H 2.695592 3.317279 3.710388 4.023385 3.472259 23 H 3.296728 2.684754 2.512233 3.477090 4.016092 6 7 8 9 10 6 C 0.000000 7 H 2.144202 0.000000 8 H 3.395893 2.483975 0.000000 9 H 3.854066 4.281406 2.482817 0.000000 10 H 3.355823 4.930080 4.299260 2.504039 0.000000 11 H 2.171638 4.298345 4.927364 4.209104 2.340041 12 H 1.082853 2.479702 4.278357 4.895681 4.211722 13 H 3.257789 4.516445 3.845097 2.610260 1.758864 14 H 2.077263 3.849081 4.518835 4.228230 2.893262 15 C 2.416269 3.425138 3.888630 3.738403 3.403681 16 C 3.094583 3.874915 3.420441 2.708429 2.903680 17 C 3.819212 5.412884 5.409665 4.148980 2.763060 18 H 4.827148 6.326813 6.322543 5.034639 3.762064 19 H 3.950978 5.800688 5.796132 4.314085 2.322280 20 O 2.936948 4.488747 5.089926 4.507076 3.356160 21 O 3.880333 5.079791 4.475352 2.982302 2.415463 22 H 2.510680 2.961351 3.925629 4.404710 4.364564 23 H 3.693487 3.900879 2.950902 2.527119 3.587679 11 12 13 14 15 11 H 0.000000 12 H 2.504568 0.000000 13 H 2.895257 4.224611 0.000000 14 H 1.758398 2.608127 2.258071 0.000000 15 C 2.891949 2.704067 4.331502 3.959438 0.000000 16 C 3.395075 3.726610 3.962972 4.326207 1.349769 17 C 2.764330 4.160583 4.355813 4.356687 2.238293 18 H 3.764584 5.049424 5.422101 5.423774 2.965603 19 H 2.328985 4.328409 3.925728 3.928075 3.015701 20 O 2.410891 2.997951 4.563452 3.946456 1.375522 21 O 3.353903 4.505598 3.944789 4.560256 2.243008 22 H 3.572396 2.515935 5.044057 4.405682 1.086355 23 H 4.355686 4.385444 4.411359 5.038038 2.180127 16 17 18 19 20 16 C 0.000000 17 C 2.238343 0.000000 18 H 2.965593 1.111100 0.000000 19 H 3.016296 1.110423 1.824859 0.000000 20 O 2.241606 1.436991 2.085905 2.095530 0.000000 21 O 1.377038 1.437005 2.085980 2.095983 2.321726 22 H 2.180198 3.252035 3.847523 4.033497 2.137889 23 H 1.086418 3.251855 3.846848 4.034468 3.273107 21 22 23 21 O 0.000000 22 H 3.274860 0.000000 23 H 2.139166 2.647027 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8588426 1.0603311 0.9974889 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.6672796406 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1639766 ==== Energy= 0.163976558 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014580782 0.003593987 0.005266229 2 6 -0.014438597 -0.002467372 0.005168189 3 6 -0.098063122 0.036375816 0.061537261 4 6 -0.014738474 0.003367236 0.014865492 5 6 -0.014905821 -0.003150173 0.014686106 6 6 -0.097425561 -0.037263846 0.061926906 7 1 0.002204360 0.001374223 -0.002963306 8 1 0.002261770 -0.001193870 -0.002957284 9 1 -0.007950093 0.002631909 0.001477339 10 1 -0.001193696 0.001376053 -0.000196672 11 1 -0.001233103 -0.001364137 -0.000220563 12 1 -0.007958835 -0.002685506 0.001460149 13 1 0.001027815 -0.001998626 0.004344400 14 1 0.001009762 0.002004602 0.004322155 15 6 0.119683508 0.014436047 -0.078508163 16 6 0.120531694 -0.014196163 -0.078369037 17 6 -0.006531814 0.000009194 -0.009360365 18 1 0.000358419 0.000013680 0.002598843 19 1 0.003244749 0.000030806 -0.000571447 20 8 0.016510258 0.002689139 0.003529143 21 8 0.015719656 -0.003491275 0.002572469 22 1 -0.001777811 0.008574777 -0.005332001 23 1 -0.001754282 -0.008666500 -0.005275843 ------------------------------------------------------------------- Cartesian Forces: Max 0.120531694 RMS 0.032648397 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011666 at pt 45 Maximum DWI gradient std dev = 0.000755596 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 = 0.21784 NET REACTION COORDINATE UP TO THIS POINT = 1.89701 # 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 10061000 -2.056334 -0.693577 -0.682747 2 6 10061000 -2.054557 0.703340 -0.677607 3 6 10061000 -1.223333 1.403315 0.199059 4 6 10061003 -0.731331 0.769129 1.466379 5 6 10061003 -0.732525 -0.774962 1.461277 6 6 10061000 -1.229998 -1.399680 0.190981 7 1 10011000 -2.620139 -1.232502 -1.432479 8 1 10011000 -2.617280 1.247541 -1.424214 9 1 10011000 -1.015069 2.453463 0.034419 10 1 10011000 0.254580 1.167454 1.773353 11 1 10011000 0.253887 -1.176519 1.762441 12 1 10011000 -1.026591 -2.449877 0.021307 13 1 10011000 -1.438222 1.120963 2.244099 14 1 10011000 -1.436728 -1.131339 2.239380 15 6 10061000 0.748893 -0.678407 -1.055257 16 6 10061000 0.743904 0.668246 -1.057207 17 6 10061003 2.330224 0.002909 0.366079 18 1 10011000 3.399501 0.006615 0.064694 19 1 10011000 2.248368 0.002996 1.473283 20 8 10081000 1.688404 -1.160537 -0.176771 21 8 10081000 1.679740 1.160750 -0.178456 22 1 10011000 0.310158 -1.320018 -1.812816 23 1 10011000 0.301563 1.304124 -1.817574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396928 0.000000 3 C 2.422485 1.396224 0.000000 4 C 2.917857 2.520304 1.500119 0.000000 5 C 2.521098 2.916843 2.564952 1.544100 0.000000 6 C 1.394565 2.420131 2.803014 2.564964 1.500468 7 H 1.081857 2.153416 3.400076 3.997187 3.485148 8 H 2.152295 1.081774 2.145314 3.484425 3.996109 9 H 3.391522 2.156489 1.083186 2.228901 3.540972 10 H 3.851778 3.399223 2.172155 1.106760 2.201079 11 H 3.398426 3.849236 3.358852 2.200875 1.106777 12 H 2.154218 3.389392 3.862304 3.540821 2.228302 13 H 3.498721 3.015069 2.075593 1.108300 2.169182 14 H 3.019003 3.500939 3.260816 2.169538 1.108310 15 C 2.829893 3.148203 3.129945 3.262679 2.921791 16 C 3.136259 2.824307 2.447152 2.924891 3.256602 17 C 4.563663 4.561380 3.823192 3.342285 3.344394 18 H 5.551133 5.548259 4.831088 4.428309 4.431133 19 H 4.864581 4.861273 3.954396 3.076624 3.080761 20 O 3.807509 4.211251 3.897793 3.504093 2.948349 21 O 4.201320 3.795175 2.937548 2.944845 3.500675 22 H 2.696251 3.312787 3.716959 4.025215 3.479074 23 H 3.292161 2.685473 2.530208 3.483883 4.017810 6 7 8 9 10 6 C 0.000000 7 H 2.143843 0.000000 8 H 3.397232 2.480059 0.000000 9 H 3.862307 4.279530 2.479706 0.000000 10 H 3.361257 4.929621 4.298655 2.507932 0.000000 11 H 2.172833 4.297752 4.926910 4.215813 2.343998 12 H 1.083088 2.476872 4.276766 4.903372 4.218548 13 H 3.257651 4.522494 3.855220 2.614823 1.757652 14 H 2.076219 3.859177 4.524898 4.229711 2.891739 15 C 2.447316 3.435069 3.895707 3.756005 3.413588 16 C 3.119388 3.882069 3.430428 2.733612 2.915599 17 C 3.830548 5.409912 5.406668 4.160071 2.764937 18 H 4.840028 6.325583 6.321266 5.047416 3.762656 19 H 3.963689 5.802782 5.798182 4.327256 2.328346 20 O 2.951187 4.488377 5.088602 4.518225 3.358328 21 O 3.893438 5.078306 4.474800 2.996401 2.416750 22 H 2.528563 2.956173 3.913217 4.405413 4.364770 23 H 3.700071 3.888330 2.945773 2.546444 3.593834 11 12 13 14 15 11 H 0.000000 12 H 2.508508 0.000000 13 H 2.893726 4.226245 0.000000 14 H 1.757183 2.612777 2.252308 0.000000 15 C 2.903888 2.729367 4.348213 3.979538 0.000000 16 C 3.404951 3.744401 3.983120 4.342943 1.346664 17 C 2.766234 4.171719 4.356396 4.357259 2.232710 18 H 3.765240 5.062265 5.421728 5.423403 2.957916 19 H 2.335128 4.341679 3.928734 3.931101 3.017656 20 O 2.412185 3.012114 4.565264 3.950327 1.373633 21 O 3.356034 4.516720 3.948675 4.562014 2.240035 22 H 3.578578 2.535249 5.047156 4.416731 1.085380 23 H 4.355728 4.386115 4.422395 5.041033 2.170637 16 17 18 19 20 16 C 0.000000 17 C 2.232673 0.000000 18 H 2.957805 1.110945 0.000000 19 H 3.018170 1.110226 1.819132 0.000000 20 O 2.238682 1.435348 2.085282 2.095243 0.000000 21 O 1.374974 1.435354 2.085359 2.095703 2.321303 22 H 2.170778 3.252443 3.850849 4.038004 2.145144 23 H 1.085433 3.252225 3.850154 4.038901 3.269574 21 22 23 21 O 0.000000 22 H 3.271254 0.000000 23 H 2.146308 2.624161 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8528460 1.0551032 0.9938467 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.5457058846 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1477371 ==== Energy= 0.147737062 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013220926 0.002509280 0.005347222 2 6 -0.013123243 -0.001507041 0.005198160 3 6 -0.082900081 0.028889733 0.050814775 4 6 -0.014712216 0.003355528 0.014567670 5 6 -0.014840740 -0.003186476 0.014428228 6 6 -0.082343498 -0.029709445 0.051180435 7 1 0.002165409 0.001336242 -0.002856927 8 1 0.002217068 -0.001167013 -0.002856485 9 1 -0.007630640 0.002320449 0.001927721 10 1 -0.001040725 0.001203646 -0.000519739 11 1 -0.001074489 -0.001189505 -0.000536428 12 1 -0.007624123 -0.002376131 0.001920021 13 1 0.001129044 -0.001729561 0.004298521 14 1 0.001111654 0.001735547 0.004277049 15 6 0.100478090 0.010227140 -0.069333322 16 6 0.101162449 -0.009976134 -0.069208857 17 6 -0.003335160 0.000004174 -0.006391744 18 1 0.000314025 0.000014937 0.002030607 19 1 0.002256740 0.000030585 -0.000506695 20 8 0.016623572 0.001026527 0.002779586 21 8 0.015935940 -0.001752915 0.001913818 22 1 -0.000787907 0.006302345 -0.004262124 23 1 -0.000760242 -0.006361912 -0.004211491 ------------------------------------------------------------------- Cartesian Forces: Max 0.101162449 RMS 0.027697030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009513 at pt 45 Maximum DWI gradient std dev = 0.000745633 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 = 0.21783 NET REACTION COORDINATE UP TO THIS POINT = 2.11484 # 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 10061000 -2.058244 -0.693260 -0.681939 2 6 10061000 -2.056455 0.703165 -0.676824 3 6 10061000 -1.234900 1.407193 0.206065 4 6 10061003 -0.733560 0.769629 1.468564 5 6 10061003 -0.734771 -0.775440 1.463443 6 6 10061000 -1.241487 -1.403676 0.198039 7 1 10011000 -2.616275 -1.230167 -1.437502 8 1 10011000 -2.613328 1.245499 -1.429241 9 1 10011000 -1.028558 2.457395 0.038257 10 1 10011000 0.252826 1.169454 1.772154 11 1 10011000 0.252077 -1.178492 1.761219 12 1 10011000 -1.040057 -2.453908 0.025139 13 1 10011000 -1.436122 1.118127 2.251762 14 1 10011000 -1.434658 -1.128493 2.247006 15 6 10061000 0.762861 -0.677136 -1.065147 16 6 10061000 0.757963 0.667013 -1.067081 17 6 10061003 2.329934 0.002910 0.365312 18 1 10011000 3.400096 0.006643 0.067936 19 1 10011000 2.251669 0.003050 1.472483 20 8 10081000 1.690293 -1.160497 -0.176504 21 8 10081000 1.681557 1.160632 -0.178282 22 1 10011000 0.309480 -1.310530 -1.819702 23 1 10011000 0.300936 1.294555 -1.824376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396436 0.000000 3 C 2.424531 1.396460 0.000000 4 C 2.918817 2.521340 1.500578 0.000000 5 C 2.522102 2.917853 2.568076 1.545078 0.000000 6 C 1.395043 2.422465 2.810888 2.568165 1.500896 7 H 1.081916 2.151698 3.400761 3.998627 3.487451 8 H 2.150667 1.081834 2.144863 3.486726 3.997599 9 H 3.391985 2.155281 1.083357 2.231896 3.545235 10 H 3.851405 3.398190 2.173127 1.106790 2.203012 11 H 3.397359 3.848896 3.363832 2.202794 1.106792 12 H 2.153263 3.390122 3.870245 3.545223 2.231406 13 H 3.503535 3.022188 2.075795 1.108351 2.167703 14 H 3.026054 3.505764 3.261142 2.168035 1.108359 15 C 2.847058 3.163000 3.154593 3.279039 2.940465 16 C 3.151143 2.841576 2.477957 2.943581 3.272992 17 C 4.564810 4.562544 3.834763 3.345148 3.347257 18 H 5.553886 5.551014 4.843945 4.430691 4.433533 19 H 4.868442 4.865142 3.966307 3.082085 3.086252 20 O 3.811207 4.214460 3.911028 3.508090 2.952732 21 O 4.204366 3.798756 2.951988 2.949199 3.504608 22 H 2.698452 3.310406 3.724897 4.028360 3.486520 23 H 3.289727 2.687733 2.548366 3.491301 4.020861 6 7 8 9 10 6 C 0.000000 7 H 2.143628 0.000000 8 H 3.398252 2.475681 0.000000 9 H 3.870237 4.277479 2.476640 0.000000 10 H 3.366274 4.928672 4.297622 2.511401 0.000000 11 H 2.173699 4.296734 4.925983 4.222357 2.347971 12 H 1.083262 2.474130 4.275045 4.911334 4.225205 13 H 3.258090 4.529670 3.866759 2.619036 1.756474 14 H 2.076368 3.870679 4.532096 4.231085 2.890267 15 C 2.478085 3.444278 3.902274 3.775178 3.423494 16 C 3.144214 3.888700 3.439682 2.760235 2.927262 17 C 3.842070 5.406995 5.403729 4.172641 2.766660 18 H 4.852856 6.323983 6.319619 5.061625 3.763216 19 H 3.975578 5.803939 5.799300 4.340587 2.333597 20 O 2.965594 4.487928 5.087172 4.530719 3.360394 21 O 3.906594 5.076703 4.474164 3.012176 2.417758 22 H 2.546655 2.951708 3.902378 4.409038 4.365199 23 H 3.708056 3.877371 2.941339 2.566935 3.599027 11 12 13 14 15 11 H 0.000000 12 H 2.512025 0.000000 13 H 2.892249 4.227783 0.000000 14 H 1.756008 2.617084 2.246625 0.000000 15 C 2.915579 2.756112 4.365819 4.000396 0.000000 16 C 3.414833 3.763770 4.004026 4.360573 1.344160 17 C 2.767987 4.184317 4.357244 4.358095 2.228092 18 H 3.765870 5.076525 5.421577 5.423258 2.950668 19 H 2.340466 4.355101 3.930709 3.933101 3.019730 20 O 2.413205 3.027934 4.567611 3.954712 1.372390 21 O 3.358062 4.529179 3.953080 4.564308 2.237839 22 H 3.583814 2.555778 5.051962 4.428687 1.084479 23 H 4.356012 4.389754 4.434343 5.045750 2.162722 16 17 18 19 20 16 C 0.000000 17 C 2.227975 0.000000 18 H 2.950461 1.110718 0.000000 19 H 3.020163 1.109933 1.814290 0.000000 20 O 2.236550 1.433953 2.084561 2.094789 0.000000 21 O 1.373553 1.433948 2.084632 2.095244 2.321146 22 H 2.162927 3.252944 3.853573 4.041790 2.151570 23 H 1.084518 3.252678 3.852837 4.042600 3.266967 21 22 23 21 O 0.000000 22 H 3.268561 0.000000 23 H 2.152597 2.605103 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8465245 1.0496592 0.9900355 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.4156743646 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1339196 ==== Energy= 0.133919553 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011960922 0.001722461 0.005256732 2 6 -0.011898628 -0.000847119 0.005066922 3 6 -0.070292714 0.022599903 0.042081310 4 6 -0.014604442 0.003208650 0.014175630 5 6 -0.014696615 -0.003086346 0.014075712 6 6 -0.069814130 -0.023326062 0.042403208 7 1 0.002106478 0.001241322 -0.002672315 8 1 0.002151793 -0.001087347 -0.002677375 9 1 -0.007274755 0.002040473 0.002289294 10 1 -0.000906562 0.001005866 -0.000784677 11 1 -0.000934743 -0.000990009 -0.000793770 12 1 -0.007257444 -0.002092847 0.002288732 13 1 0.001184707 -0.001403981 0.004142130 14 1 0.001167982 0.001409935 0.004121844 15 6 0.084534646 0.006818414 -0.061346802 16 6 0.085066378 -0.006576842 -0.061258029 17 6 -0.000640751 -0.000000712 -0.003830189 18 1 0.000350473 0.000015271 0.001584670 19 1 0.001443848 0.000029134 -0.000375426 20 8 0.016423681 -0.000214201 0.001879201 21 8 0.015841657 -0.000434138 0.001110629 22 1 -0.000009140 0.004304081 -0.003389710 23 1 0.000019204 -0.004335904 -0.003347721 ------------------------------------------------------------------- Cartesian Forces: Max 0.085066378 RMS 0.023596522 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007737 at pt 45 Maximum DWI gradient std dev = 0.000747010 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 = 0.21781 NET REACTION COORDINATE UP TO THIS POINT = 2.33265 # 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 10061000 -2.060259 -0.693003 -0.681025 2 6 10061000 -2.058461 0.703053 -0.675947 3 6 10061000 -1.246379 1.410707 0.212862 4 6 10061003 -0.736139 0.770175 1.471038 5 6 10061003 -0.737362 -0.775969 1.465902 6 6 10061000 -1.252887 -1.407309 0.204889 7 1 10011000 -2.611919 -1.227693 -1.442913 8 1 10011000 -2.608883 1.243331 -1.434669 9 1 10011000 -1.043531 2.461430 0.043401 10 1 10011000 0.251042 1.171355 1.770262 11 1 10011000 0.250238 -1.180358 1.759315 12 1 10011000 -1.054986 -2.458046 0.030286 13 1 10011000 -1.433604 1.115538 2.260286 14 1 10011000 -1.432175 -1.125892 2.255488 15 6 10061000 0.776614 -0.676197 -1.075377 16 6 10061000 0.771799 0.666115 -1.077299 17 6 10061003 2.330024 0.002909 0.364831 18 1 10011000 3.400914 0.006675 0.070928 19 1 10011000 2.254007 0.003109 1.471850 20 8 10081000 1.692456 -1.160586 -0.176320 21 8 10081000 1.683649 1.160640 -0.178194 22 1 10011000 0.310109 -1.303283 -1.826094 23 1 10011000 0.301623 1.287265 -1.830690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396066 0.000000 3 C 2.426321 1.396508 0.000000 4 C 2.919856 2.522417 1.501210 0.000000 5 C 2.523140 2.918960 2.571140 1.546154 0.000000 6 C 1.395323 2.424551 2.818035 2.571303 1.501503 7 H 1.081986 2.149960 3.401095 4.000142 3.489875 8 H 2.149036 1.081908 2.144480 3.489152 3.999185 9 H 3.392489 2.153935 1.083459 2.234498 3.549367 10 H 3.850552 3.396623 2.173718 1.106799 2.204914 11 H 3.395758 3.848094 3.368233 2.204682 1.106786 12 H 2.152188 3.390910 3.877785 3.549485 2.234113 13 H 3.509249 3.030190 2.077046 1.108443 2.166471 14 H 3.033973 3.511493 3.262081 2.166771 1.108448 15 C 2.864201 3.177975 3.179187 3.296155 2.959760 16 C 3.166194 2.858814 2.508381 2.962891 3.290144 17 C 4.566475 4.564233 3.846511 3.348693 3.350801 18 H 5.556923 5.554057 4.856829 4.433785 4.436645 19 H 4.871585 4.868300 3.977321 3.086967 3.091163 20 O 3.815263 4.218075 3.924253 3.512791 2.957844 21 O 4.207812 3.802701 2.966568 2.954285 3.509246 22 H 2.702271 3.310340 3.734400 4.032982 3.494638 23 H 3.289632 2.691604 2.566643 3.499391 4.025413 6 7 8 9 10 6 C 0.000000 7 H 2.143474 0.000000 8 H 3.398936 2.471039 0.000000 9 H 3.877764 4.275348 2.473618 0.000000 10 H 3.370712 4.927115 4.296037 2.514411 0.000000 11 H 2.174197 4.295166 4.924467 4.228572 2.351738 12 H 1.083374 2.471462 4.273275 4.919508 4.231522 13 H 3.259152 4.537933 3.879472 2.622624 1.755354 14 H 2.077570 3.883340 4.540387 4.232405 2.888945 15 C 2.508482 3.452736 3.908359 3.795958 3.433269 16 C 3.168982 3.894833 3.448174 2.788288 2.938547 17 C 3.853771 5.404176 5.400894 4.186707 2.768152 18 H 4.865713 6.322147 6.317738 5.077370 3.763763 19 H 3.986575 5.804133 5.799458 4.354029 2.337888 20 O 2.980141 4.487360 5.085645 4.544547 3.362262 21 O 3.919740 5.074993 4.473411 3.029633 2.418462 22 H 2.564892 2.948014 3.893453 4.415928 4.365901 23 H 3.717636 3.868347 2.937654 2.588499 3.603172 11 12 13 14 15 11 H 0.000000 12 H 2.515082 0.000000 13 H 2.890923 4.229274 0.000000 14 H 1.754898 2.620769 2.241435 0.000000 15 C 2.926898 2.784284 4.384293 4.021895 0.000000 16 C 3.424597 3.784741 4.025574 4.379070 1.342321 17 C 2.769515 4.198394 4.358392 4.359233 2.224515 18 H 3.766491 5.092303 5.421755 5.423446 2.944024 19 H 2.344850 4.368619 3.931616 3.934040 3.022005 20 O 2.413931 3.045411 4.570562 3.959572 1.371752 21 O 3.359893 4.542959 3.957964 4.567209 2.236430 22 H 3.588015 2.577423 5.058629 4.441434 1.083716 23 H 4.356598 4.396701 4.447087 5.052349 2.156686 16 17 18 19 20 16 C 0.000000 17 C 2.224330 0.000000 18 H 2.943728 1.110495 0.000000 19 H 3.022363 1.109626 1.810523 0.000000 20 O 2.235220 1.432850 2.083857 2.094276 0.000000 21 O 1.372741 1.432835 2.083914 2.094715 2.321244 22 H 2.156937 3.253667 3.855873 4.044977 2.157081 23 H 1.083740 3.253351 3.855084 4.045694 3.265476 21 22 23 21 O 0.000000 22 H 3.266972 0.000000 23 H 2.157957 2.590566 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8399124 1.0440087 0.9860627 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.2770195385 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1220966 ==== Energy= 0.122096577 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010788153 0.001211264 0.005001809 2 6 -0.010750630 -0.000461440 0.004783671 3 6 -0.059799753 0.017364324 0.035054536 4 6 -0.014422393 0.002945170 0.013687467 5 6 -0.014482365 -0.002866115 0.013624200 6 6 -0.059393214 -0.017981566 0.035324483 7 1 0.002016443 0.001101319 -0.002427122 8 1 0.002055268 -0.000966045 -0.002437155 9 1 -0.006890506 0.001789385 0.002553347 10 1 -0.000790267 0.000793651 -0.000987456 11 1 -0.000813227 -0.000776769 -0.000989216 12 1 -0.006866627 -0.001834950 0.002556933 13 1 0.001192935 -0.001051789 0.003897803 14 1 0.001176996 0.001057379 0.003878933 15 6 0.071381153 0.004021530 -0.054314247 16 6 0.071776993 -0.003800029 -0.054269783 17 6 0.001506958 -0.000005524 -0.001718211 18 1 0.000422848 0.000014582 0.001274291 19 1 0.000815769 0.000026520 -0.000226906 20 8 0.015989540 -0.001024772 0.000880134 21 8 0.015510492 0.000454448 0.000209884 22 1 0.000562747 0.002672011 -0.002694592 23 1 0.000588990 -0.002682584 -0.002662803 ------------------------------------------------------------------- Cartesian Forces: Max 0.071776993 RMS 0.020208674 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006255 at pt 45 Maximum DWI gradient std dev = 0.000760070 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21781 NET REACTION COORDINATE UP TO THIS POINT = 2.55046 # 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 10061000 -2.062364 -0.692786 -0.680033 2 6 10061000 -2.060560 0.702977 -0.675001 3 6 10061000 -1.257733 1.413808 0.219462 4 6 10061003 -0.739085 0.770746 1.473797 5 6 10061003 -0.740318 -0.776527 1.468653 6 6 10061000 -1.264164 -1.410526 0.211539 7 1 10011000 -2.607134 -1.225205 -1.448538 8 1 10011000 -2.604011 1.241149 -1.440324 9 1 10011000 -1.059934 2.465527 0.049893 10 1 10011000 0.249235 1.173035 1.767649 11 1 10011000 0.248381 -1.181997 1.756706 12 1 10011000 -1.071326 -2.462244 0.036789 13 1 10011000 -1.430722 1.113398 2.269497 14 1 10011000 -1.429331 -1.123738 2.264655 15 6 10061000 0.790125 -0.675622 -1.085887 16 6 10061000 0.785378 0.665583 -1.087804 17 6 10061003 2.330511 0.002908 0.364659 18 1 10011000 3.402053 0.006708 0.073801 19 1 10011000 2.255403 0.003170 1.471468 20 8 10081000 1.694886 -1.160784 -0.176264 21 8 10081000 1.686013 1.160756 -0.178234 22 1 10011000 0.312001 -1.298378 -1.832007 23 1 10011000 0.303574 1.282353 -1.836539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395773 0.000000 3 C 2.427810 1.396380 0.000000 4 C 2.920954 2.523534 1.501960 0.000000 5 C 2.524216 2.920141 2.574056 1.547282 0.000000 6 C 1.395412 2.426333 2.824353 2.574286 1.502233 7 H 1.082056 2.148252 3.401103 4.001683 3.492322 8 H 2.147447 1.081983 2.144100 3.491608 4.000814 9 H 3.393022 2.152512 1.083508 2.236679 3.553301 10 H 3.849146 3.394503 2.173893 1.106781 2.206674 11 H 3.393607 3.846757 3.371899 2.206429 1.106756 12 H 2.151040 3.391733 3.884829 3.553533 2.236390 13 H 3.515820 3.038949 2.079138 1.108562 2.165600 14 H 3.042636 3.518084 3.263649 2.165863 1.108564 15 C 2.881267 3.193081 3.203650 3.313977 2.979616 16 C 3.181364 2.875964 2.538323 2.982758 3.308006 17 C 4.568667 4.566453 3.858396 3.352937 3.355043 18 H 5.560342 5.557484 4.869779 4.437653 4.440530 19 H 4.874055 4.870790 3.987423 3.091300 3.095526 20 O 3.819650 4.222051 3.937395 3.518199 2.963718 21 O 4.211620 3.806986 2.981247 2.960138 3.514596 22 H 2.707655 3.312571 3.745470 4.039108 3.503435 23 H 3.291860 2.697031 2.584976 3.508163 4.031500 6 7 8 9 10 6 C 0.000000 7 H 2.143307 0.000000 8 H 3.399297 2.466370 0.000000 9 H 3.884794 4.273246 2.470632 0.000000 10 H 3.374410 4.924862 4.293803 2.516971 0.000000 11 H 2.174296 4.292951 4.922274 4.234304 2.355058 12 H 1.083436 2.468839 4.271546 4.927802 4.237336 13 H 3.260847 4.547174 3.893032 2.625334 1.754327 14 H 2.079619 3.896834 4.549663 4.233728 2.887866 15 C 2.538405 3.460480 3.914051 3.818316 3.442784 16 C 3.193610 3.900558 3.455938 2.817682 2.949334 17 C 3.865609 5.401508 5.398214 4.202225 2.769349 18 H 4.878638 6.320242 6.315792 5.094673 3.764266 19 H 3.996662 5.803413 5.798709 4.367555 2.341157 20 O 2.994785 4.486670 5.084058 4.559640 3.363840 21 O 3.932805 5.073223 4.472543 3.048721 2.418872 22 H 2.583206 2.945123 3.886611 4.426143 4.366847 23 H 3.728810 3.861427 2.934747 2.611070 3.606255 11 12 13 14 15 11 H 0.000000 12 H 2.517693 0.000000 13 H 2.889840 4.230764 0.000000 14 H 1.753889 2.623576 2.237141 0.000000 15 C 2.937727 2.813791 4.403561 4.043875 0.000000 16 C 3.434116 3.807278 4.047605 4.398362 1.341215 17 C 2.770751 4.213902 4.359871 4.360703 2.221998 18 H 3.767073 5.109620 5.422320 5.424023 2.938132 19 H 2.348216 4.382202 3.931536 3.933997 3.024543 20 O 2.414374 3.064493 4.574175 3.964870 1.371637 21 O 3.361439 4.557991 3.963290 4.570776 2.235785 22 H 3.591163 2.600111 5.067157 4.454815 1.083108 23 H 4.357463 4.407008 4.460478 5.060833 2.152644 16 17 18 19 20 16 C 0.000000 17 C 2.221761 0.000000 18 H 2.937759 1.110322 0.000000 19 H 3.024836 1.109354 1.807841 0.000000 20 O 2.234665 1.432060 2.083265 2.093798 0.000000 21 O 1.372463 1.432035 2.083300 2.094212 2.321558 22 H 2.152921 3.254699 3.857950 4.047688 2.161663 23 H 1.083118 3.254340 3.857102 4.048315 3.265146 21 22 23 21 O 0.000000 22 H 3.266529 0.000000 23 H 2.162382 2.580749 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330754 1.0381721 0.9819460 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.1303980672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1119106 ==== Energy= 0.111910634 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009687270 0.000923576 0.004607150 2 6 -0.009663914 -0.000294187 0.004373671 3 6 -0.051065380 0.013063885 0.029466224 4 6 -0.014171607 0.002594184 0.013111161 5 6 -0.014204756 -0.002552856 0.013079750 6 6 -0.050722560 -0.013566102 0.029684303 7 1 0.001888445 0.000934347 -0.002141338 8 1 0.001921061 -0.000819963 -0.002155453 9 1 -0.006485261 0.001559203 0.002719650 10 1 -0.000692931 0.000579049 -0.001126943 11 1 -0.000711269 -0.000561951 -0.001122262 12 1 -0.006458367 -0.001596126 0.002724436 13 1 0.001155342 -0.000706944 0.003593303 14 1 0.001140355 0.000711661 0.003575928 15 6 0.060584278 0.001770510 -0.048060434 16 6 0.060865322 -0.001573002 -0.048059251 17 6 0.003091445 -0.000010452 -0.000077752 18 1 0.000500602 0.000012975 0.001091108 19 1 0.000361253 0.000022971 -0.000092678 20 8 0.015410854 -0.001450034 -0.000159181 21 8 0.015027607 0.000955780 -0.000734803 22 1 0.000947208 0.001437323 -0.002159023 23 1 0.000969541 -0.001433845 -0.002137567 ------------------------------------------------------------------- Cartesian Forces: Max 0.060865322 RMS 0.017412486 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005023 at pt 45 Maximum DWI gradient std dev = 0.000779006 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21781 NET REACTION COORDINATE UP TO THIS POINT = 2.76827 # 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 10061000 -2.064534 -0.692583 -0.678996 2 6 10061000 -2.062725 0.702910 -0.674021 3 6 10061000 -1.268927 1.416464 0.225888 4 6 10061003 -0.742412 0.771312 1.476830 5 6 10061003 -0.743651 -0.777087 1.471681 6 6 10061000 -1.275283 -1.413287 0.218012 7 1 10011000 -2.602043 -1.222828 -1.454178 8 1 10011000 -2.598836 1.239065 -1.446008 9 1 10011000 -1.077659 2.469625 0.057708 10 1 10011000 0.247403 1.174378 1.764337 11 1 10011000 0.246503 -1.183291 1.753415 12 1 10011000 -1.088974 -2.466432 0.044616 13 1 10011000 -1.427572 1.111859 2.279197 14 1 10011000 -1.426222 -1.122188 2.274308 15 6 10061000 0.803375 -0.675426 -1.096594 16 6 10061000 0.798684 0.665432 -1.098514 17 6 10061003 2.331382 0.002904 0.364793 18 1 10011000 3.403569 0.006742 0.076748 19 1 10011000 2.255945 0.003229 1.471365 20 8 10081000 1.697575 -1.161059 -0.176384 21 8 10081000 1.688642 1.160949 -0.178449 22 1 10011000 0.315033 -1.295663 -1.837507 23 1 10011000 0.306663 1.279659 -1.841993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395502 0.000000 3 C 2.428968 1.396106 0.000000 4 C 2.922084 2.524691 1.502762 0.000000 5 C 2.525328 2.921367 2.576739 1.548408 0.000000 6 C 1.395333 2.427772 2.829769 2.577023 1.503020 7 H 1.082120 2.146620 3.400836 4.003202 3.494704 8 H 2.145938 1.082055 2.143681 3.494007 4.002436 9 H 3.393554 2.151061 1.083520 2.238429 3.556968 10 H 3.847138 3.391838 2.173634 1.106733 2.208178 11 H 3.390915 3.844832 3.374699 2.207923 1.106698 12 H 2.149854 3.392544 3.891288 3.557292 2.238224 13 H 3.523157 3.048303 2.081833 1.108697 2.165167 14 H 3.051885 3.525444 3.265810 2.165388 1.108696 15 C 2.898204 3.208257 3.227910 3.332420 2.999943 16 C 3.196595 2.892968 2.567705 3.003096 3.326494 17 C 4.571354 4.569171 3.870358 3.357870 3.359973 18 H 5.564203 5.561356 4.882804 4.442292 4.445184 19 H 4.875935 4.872694 3.996644 3.095178 3.099430 20 O 3.824336 4.226331 3.950390 3.524303 2.970376 21 O 4.215738 3.811580 2.995995 2.966781 3.520647 22 H 2.714441 3.316885 3.757947 4.046654 3.512899 23 H 3.296191 2.703849 2.603331 3.517608 4.039035 6 7 8 9 10 6 C 0.000000 7 H 2.143078 0.000000 8 H 3.399372 2.461909 0.000000 9 H 3.891241 4.271271 2.467675 0.000000 10 H 3.377233 4.921867 4.290872 2.519134 0.000000 11 H 2.173981 4.290039 4.919357 4.239413 2.357694 12 H 1.083462 2.466234 4.269936 4.936087 4.242504 13 H 3.263133 4.557218 3.907070 2.626972 1.753434 14 H 2.082276 3.910791 4.559747 4.235083 2.887093 15 C 2.567771 3.467620 3.919492 3.842141 3.451928 16 C 3.218021 3.906017 3.463084 2.848267 2.959536 17 C 3.877522 5.399052 5.395753 4.219072 2.770206 18 H 4.891636 6.318462 6.313975 5.113468 3.764666 19 H 4.005869 5.801902 5.797177 4.381147 2.343429 20 O 3.009494 4.485899 5.082488 4.575869 3.365064 21 O 3.945722 5.071474 4.471608 3.069335 2.419042 22 H 2.601557 2.943056 3.881849 4.439462 4.367946 23 H 3.741408 3.856606 2.932640 2.634621 3.608353 11 12 13 14 15 11 H 0.000000 12 H 2.519909 0.000000 13 H 2.889064 4.232276 0.000000 14 H 1.753018 2.625310 2.234053 0.000000 15 C 2.947979 2.844476 4.423514 4.066162 0.000000 16 C 3.443281 3.831262 4.069944 4.418339 1.340868 17 C 2.771652 4.230717 4.361704 4.362530 2.220493 18 H 3.767553 5.128407 5.423282 5.425001 2.933103 19 H 2.350583 4.395830 3.930643 3.933145 3.027366 20 O 2.414586 3.085076 4.578490 3.970580 1.371939 21 O 3.362636 4.574144 3.969032 4.575052 2.235835 22 H 3.593333 2.623799 5.077409 4.468678 1.082647 23 H 4.358521 4.420440 4.474364 5.071064 2.150513 16 17 18 19 20 16 C 0.000000 17 C 2.220219 0.000000 18 H 2.932668 1.110211 0.000000 19 H 3.027607 1.109141 1.806104 0.000000 20 O 2.234814 1.431571 2.082847 2.093423 0.000000 21 O 1.372618 1.431536 2.082858 2.093809 2.322025 22 H 2.150795 3.256081 3.860011 4.050049 2.165380 23 H 1.082646 3.255687 3.859108 4.050595 3.265883 21 22 23 21 O 0.000000 22 H 3.267142 0.000000 23 H 2.165950 2.575340 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8261035 1.0321761 0.9777102 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.9771670268 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1030705 ==== Energy= 0.103070490 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008643868 0.000791789 0.004111968 2 6 -0.008625443 -0.000274579 0.003875070 3 6 -0.043797918 0.009588263 0.025056535 4 6 -0.013856949 0.002189046 0.012463617 5 6 -0.013869251 -0.002178427 0.012458053 6 6 -0.043509269 -0.009977628 0.025227782 7 1 0.001721416 0.000759978 -0.001835589 8 1 0.001748443 -0.000667091 -0.001852674 9 1 -0.006064599 0.001343311 0.002795317 10 1 -0.000616121 0.000374434 -0.001205090 11 1 -0.000630562 -0.000357944 -0.001195361 12 1 -0.006037280 -0.001371069 0.002798991 13 1 0.001077273 -0.000400453 0.003257086 14 1 0.001063387 0.000403777 0.003241199 15 6 0.051741287 0.000062356 -0.042459094 16 6 0.051930711 0.000110995 -0.042493771 17 6 0.004137312 -0.000015599 0.001101124 18 1 0.000565849 0.000010709 0.001009522 19 1 0.000052060 0.000018827 0.000011724 20 8 0.014770392 -0.001572692 -0.001183846 21 8 0.014472577 0.001151004 -0.001672262 22 1 0.001176463 0.000578435 -0.001761204 23 1 0.001194091 -0.000567439 -0.001749096 ------------------------------------------------------------------- Cartesian Forces: Max 0.051930711 RMS 0.015100972 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004016 at pt 45 Maximum DWI gradient std dev = 0.000796706 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21782 NET REACTION COORDINATE UP TO THIS POINT = 2.98609 # 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 10061000 -2.066740 -0.692373 -0.677953 2 6 10061000 -2.064926 0.702826 -0.673041 3 6 10061000 -1.279939 1.418662 0.232181 4 6 10061003 -0.746125 0.771845 1.480116 5 6 10061003 -0.747364 -0.777622 1.474968 6 6 10061000 -1.286223 -1.415576 0.224346 7 1 10011000 -2.596818 -1.220663 -1.459637 8 1 10011000 -2.593532 1.237166 -1.451526 9 1 10011000 -1.096555 2.473645 0.066757 10 1 10011000 0.245526 1.175286 1.760392 11 1 10011000 0.244584 -1.184148 1.749507 12 1 10011000 -1.107783 -2.470526 0.053673 13 1 10011000 -1.424279 1.110996 2.289191 14 1 10011000 -1.422971 -1.121318 2.284253 15 6 10061000 0.816366 -0.675589 -1.107404 16 6 10061000 0.811717 0.665638 -1.109338 17 6 10061003 2.332595 0.002899 0.365206 18 1 10011000 3.405482 0.006772 0.079976 19 1 10011000 2.255755 0.003283 1.471529 20 8 10081000 1.700519 -1.161374 -0.176725 21 8 10081000 1.691533 1.161186 -0.178881 22 1 10011000 0.319039 -1.294786 -1.842704 23 1 10011000 0.310717 1.278824 -1.847165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395208 0.000000 3 C 2.429787 1.395727 0.000000 4 C 2.923220 2.525883 1.503552 0.000000 5 C 2.526477 2.922608 2.579111 1.549476 0.000000 6 C 1.395124 2.428848 2.834255 2.579433 1.503799 7 H 1.082176 2.145099 3.400361 4.004660 3.496952 8 H 2.144538 1.082120 2.143208 3.496278 4.004007 9 H 3.394041 2.149615 1.083505 2.239755 3.560298 10 H 3.844508 3.388657 2.172947 1.106657 2.209331 11 H 3.387716 3.842296 3.376546 2.209069 1.106615 12 H 2.148652 3.393287 3.897086 3.560689 2.239622 13 H 3.531124 3.058080 2.084894 1.108837 2.165191 14 H 3.061551 3.533439 3.268478 2.165369 1.108834 15 C 2.914963 3.223437 3.251903 3.351373 3.020647 16 C 3.211822 2.909779 2.596486 3.023809 3.345500 17 C 4.574465 4.572313 3.882329 3.363453 3.365551 18 H 5.568525 5.565688 4.895893 4.447647 4.450551 19 H 4.877312 4.874098 4.005049 3.098717 3.102991 20 O 3.829286 4.230857 3.963196 3.531080 2.977833 21 O 4.220115 3.816448 3.010799 2.974228 3.527380 22 H 2.722405 3.322928 3.771562 4.055449 3.523013 23 H 3.302268 2.711830 2.621721 3.527710 4.047847 6 7 8 9 10 6 C 0.000000 7 H 2.142767 0.000000 8 H 3.399212 2.457844 0.000000 9 H 3.897030 4.269494 2.464753 0.000000 10 H 3.379091 4.918137 4.287248 2.520974 0.000000 11 H 2.173257 4.286433 4.915717 4.243789 2.359459 12 H 1.083462 2.463634 4.268496 4.944200 4.246913 13 H 3.265917 4.567844 3.921229 2.627437 1.752715 14 H 2.085307 3.924857 4.570416 4.236459 2.886642 15 C 2.596540 3.474335 3.924852 3.867246 3.460614 16 C 3.242147 3.911388 3.469792 2.879859 2.969118 17 C 3.889442 5.396876 5.393576 4.237065 2.770720 18 H 4.904693 6.317010 6.312491 5.133611 3.764909 19 H 4.014255 5.799763 5.795025 4.394776 2.344793 20 O 3.024253 4.485141 5.081042 4.593067 3.365919 21 O 3.958450 5.069862 4.470703 3.091330 2.419073 22 H 2.619953 2.941846 3.879030 4.455448 4.369091 23 H 3.755151 3.853748 2.931370 2.659156 3.609630 11 12 13 14 15 11 H 0.000000 12 H 2.521808 0.000000 13 H 2.888607 4.233794 0.000000 14 H 1.752325 2.625870 2.232320 0.000000 15 C 2.957618 2.876152 4.444011 4.088599 0.000000 16 C 3.452005 3.856501 4.092434 4.438862 1.341237 17 C 2.772212 4.248657 4.363908 4.364732 2.219882 18 H 3.767877 5.148520 5.424623 5.426360 2.928994 19 H 2.352036 4.409471 3.929154 3.931701 3.030446 20 O 2.414671 3.107011 4.583533 3.976708 1.372544 21 O 3.363470 4.591250 3.975196 4.580064 2.236474 22 H 3.594685 2.648477 5.089155 4.482908 1.082315 23 H 4.359661 4.436547 4.488632 5.082811 2.150036 16 17 18 19 20 16 C 0.000000 17 C 2.219589 0.000000 18 H 2.928513 1.110161 0.000000 19 H 3.030650 1.108988 1.805077 0.000000 20 O 2.235556 1.431343 2.082633 2.093193 0.000000 21 O 1.373096 1.431300 2.082618 2.093548 2.322579 22 H 2.150308 3.257801 3.862238 4.052160 2.168357 23 H 1.082305 3.257385 3.861289 4.052642 3.267489 21 22 23 21 O 0.000000 22 H 3.268615 0.000000 23 H 2.168792 2.573627 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8190983 1.0260487 0.9733825 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.8191244587 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0953447 ==== Energy= 9.534471567E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007648627 0.000749737 0.003562589 2 6 -0.007628155 -0.000334034 0.003331911 3 6 -0.037754041 0.006831240 0.021581136 4 6 -0.013483486 0.001761602 0.011767275 5 6 -0.013480869 -0.001773909 0.011781059 6 6 -0.037509999 -0.007116631 0.021712715 7 1 0.001520632 0.000594662 -0.001528926 8 1 0.001542907 -0.000522317 -0.001547817 9 1 -0.005632721 0.001139074 0.002792441 10 1 -0.000560508 0.000191124 -0.001226753 11 1 -0.000571794 -0.000175951 -0.001213646 12 1 -0.005606534 -0.001158103 0.002793646 13 1 0.000967003 -0.000153836 0.002913921 14 1 0.000954302 0.000155390 0.002899464 15 6 0.044486500 -0.001104575 -0.037420808 16 6 0.044607010 0.001255172 -0.037480796 17 6 0.004710939 -0.000020820 0.001862210 18 1 0.000610039 0.000008112 0.000995389 19 1 -0.000148794 0.000014480 0.000082230 20 8 0.014129757 -0.001489374 -0.002150718 21 8 0.013905420 0.001135397 -0.002561576 22 1 0.001289024 0.000038105 -0.001474711 23 1 0.001301994 -0.000024543 -0.001470236 ------------------------------------------------------------------- Cartesian Forces: Max 0.044607010 RMS 0.013181134 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003209 at pt 45 Maximum DWI gradient std dev = 0.000810121 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21783 NET REACTION COORDINATE UP TO THIS POINT = 3.20391 # 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 10061000 -2.068949 -0.692140 -0.676938 2 6 10061000 -2.067127 0.702706 -0.672096 3 6 10061000 -1.290765 1.420409 0.238386 4 6 10061003 -0.750223 0.772320 1.483632 5 6 10061003 -0.751460 -0.778103 1.478491 6 6 10061000 -1.296980 -1.417397 0.230585 7 1 10011000 -2.591662 -1.218773 -1.464741 8 1 10011000 -2.588302 1.235508 -1.456701 9 1 10011000 -1.116438 2.477503 0.076912 10 1 10011000 0.243562 1.175701 1.755922 11 1 10011000 0.242583 -1.184510 1.745088 12 1 10011000 -1.127573 -2.474439 0.063826 13 1 10011000 -1.420987 1.110795 2.299314 14 1 10011000 -1.419723 -1.121115 2.294325 15 6 10061000 0.829112 -0.676052 -1.118225 16 6 10061000 0.824492 0.666144 -1.120179 17 6 10061003 2.334089 0.002892 0.365855 18 1 10011000 3.407777 0.006797 0.083668 19 1 10011000 2.254947 0.003328 1.471917 20 8 10081000 1.703723 -1.161699 -0.177327 21 8 10081000 1.694692 1.161436 -0.179570 22 1 10011000 0.323848 -1.295291 -1.847725 23 1 10011000 0.315566 1.279378 -1.852181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394856 0.000000 3 C 2.430278 1.395282 0.000000 4 C 2.924337 2.527103 1.504276 0.000000 5 C 2.527655 2.923833 2.581118 1.550432 0.000000 6 C 1.394824 2.429568 2.837824 2.581460 1.504513 7 H 1.082223 2.143713 3.399744 4.006028 3.499021 8 H 2.143264 1.082176 2.142687 3.498376 4.005492 9 H 3.394437 2.148192 1.083472 2.240675 3.563230 10 H 3.841268 3.385008 2.171856 1.106556 2.210065 11 H 3.384054 3.839158 3.377413 2.209799 1.106510 12 H 2.147443 3.393906 3.902172 3.563662 2.240601 13 H 3.539563 3.068113 2.088120 1.108975 2.165630 14 H 3.071469 3.541908 3.271523 2.165768 1.108972 15 C 2.931510 3.238551 3.275580 3.370718 3.041637 16 C 3.226979 2.926359 2.624676 3.044805 3.364902 17 C 4.577907 4.575783 3.894249 3.369633 3.371725 18 H 5.573289 5.570462 4.909026 4.453637 4.456551 19 H 4.878250 4.875064 4.012704 3.102021 3.106310 20 O 3.834468 4.235577 3.975809 3.538512 2.986102 21 O 4.224702 3.821557 3.025675 2.982493 3.534775 22 H 2.731302 3.330294 3.786009 4.065290 3.533763 23 H 3.309680 2.720731 2.640200 3.538455 4.057726 6 7 8 9 10 6 C 0.000000 7 H 2.142378 0.000000 8 H 3.398875 2.454296 0.000000 9 H 3.902110 4.267955 2.461891 0.000000 10 H 3.379953 4.913723 4.282987 2.522571 0.000000 11 H 2.172145 4.282187 4.911400 4.247363 2.360236 12 H 1.083441 2.461051 4.267252 4.951972 4.250497 13 H 3.269064 4.578808 3.935204 2.626731 1.752202 14 H 2.088509 3.938725 4.581424 4.237801 2.886478 15 C 2.624719 3.480850 3.930311 3.893383 3.468800 16 C 3.265939 3.916854 3.476288 2.912260 2.978101 17 C 3.901306 5.395051 5.391751 4.255975 2.770933 18 H 4.917789 6.316079 6.311531 5.154896 3.764973 19 H 4.021884 5.797164 5.792420 4.408381 2.345375 20 O 3.039078 4.484532 5.079850 4.611045 3.366446 21 O 3.970984 5.068520 4.469965 3.114526 2.419113 22 H 2.638440 2.941552 3.877945 4.473548 4.370185 23 H 3.769723 3.852641 2.931002 2.684686 3.610310 11 12 13 14 15 11 H 0.000000 12 H 2.523468 0.000000 13 H 2.888436 4.235257 0.000000 14 H 1.751840 2.625255 2.231916 0.000000 15 C 2.966666 2.908619 4.464901 4.111063 0.000000 16 C 3.460245 3.882743 4.114952 4.459780 1.342205 17 C 2.772473 4.267493 4.366498 4.367321 2.220003 18 H 3.768020 5.169751 5.426311 5.428070 2.925806 19 H 2.352698 4.423064 3.927284 3.929876 3.033710 20 O 2.414773 3.130125 4.589313 3.983293 1.373348 21 O 3.363984 4.609123 3.981820 4.585824 2.237557 22 H 3.595439 2.674144 5.102121 4.497439 1.082090 23 H 4.360781 4.454759 4.503215 5.095793 2.150843 16 17 18 19 20 16 C 0.000000 17 C 2.219704 0.000000 18 H 2.925294 1.110157 0.000000 19 H 3.033890 1.108890 1.804512 0.000000 20 O 2.236745 1.431321 2.082619 2.093117 0.000000 21 O 1.373793 1.431272 2.082581 2.093444 2.323153 22 H 2.151092 3.259798 3.864754 4.054081 2.170744 23 H 1.082075 3.259376 3.863772 4.054519 3.269705 21 22 23 21 O 0.000000 22 H 3.270697 0.000000 23 H 2.171065 2.574686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8121595 1.0198150 0.9689877 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.6582083116 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0885521 ==== Energy= 8.855212378E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006699922 0.000745069 0.003004030 2 6 -0.006672980 -0.000418625 0.002786392 3 6 -0.032727838 0.004691325 0.018823249 4 6 -0.013057096 0.001339307 0.011045723 5 6 -0.013044902 -0.001366762 0.011072487 6 6 -0.032519716 -0.004886323 0.018922509 7 1 0.001296884 0.000449120 -0.001237028 8 1 0.001315323 -0.000395138 -0.001256652 9 1 -0.005193677 0.000947427 0.002725373 10 1 -0.000525106 0.000037810 -0.001199246 11 1 -0.000533909 -0.000024432 -0.001184459 12 1 -0.005169285 -0.000958809 0.002723708 13 1 0.000834289 0.000024084 0.002582138 14 1 0.000822794 -0.000024424 0.002569036 15 6 0.038501755 -0.001769955 -0.032881546 16 6 0.038573518 0.001899558 -0.032955858 17 6 0.004907796 -0.000025726 0.002274511 18 1 0.000630972 0.000005500 0.001015324 19 1 -0.000277848 0.000010292 0.000121531 20 8 0.013524291 -0.001288896 -0.003031278 21 8 0.013361345 0.000996567 -0.003374980 22 1 0.001322201 -0.000257035 -0.001271929 23 1 0.001331112 0.000270063 -0.001273033 ------------------------------------------------------------------- Cartesian Forces: Max 0.038573518 RMS 0.011575037 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002578 at pt 45 Maximum DWI gradient std dev = 0.000821490 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21784 NET REACTION COORDINATE UP TO THIS POINT = 3.42175 # 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 10061000 -2.071126 -0.691876 -0.675982 2 6 10061000 -2.069294 0.702543 -0.671213 3 6 10061000 -1.301420 1.421735 0.244546 4 6 10061003 -0.754704 0.772714 1.487358 5 6 10061003 -0.755936 -0.778508 1.482228 6 6 10061000 -1.307567 -1.418778 0.236776 7 1 10011000 -2.586779 -1.217188 -1.469354 8 1 10011000 -2.583349 1.234113 -1.461395 9 1 10011000 -1.137106 2.481124 0.088013 10 1 10011000 0.241456 1.175608 1.751067 11 1 10011000 0.240444 -1.184366 1.740296 12 1 10011000 -1.148144 -2.478093 0.074915 13 1 10011000 -1.417845 1.111167 2.309438 14 1 10011000 -1.416627 -1.121492 2.304397 15 6 10061000 0.841636 -0.676729 -1.128969 16 6 10061000 0.837034 0.666864 -1.130950 17 6 10061003 2.335797 0.002882 0.366683 18 1 10011000 3.410416 0.006815 0.087953 19 1 10011000 2.253593 0.003363 1.472465 20 8 10081000 1.707196 -1.162006 -0.178226 21 8 10081000 1.698129 1.161673 -0.180551 22 1 10011000 0.329316 -1.296699 -1.852695 23 1 10011000 0.321064 1.280836 -1.857164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394429 0.000000 3 C 2.430468 1.394806 0.000000 4 C 2.925412 2.528339 1.504895 0.000000 5 C 2.528854 2.925018 2.582727 1.551232 0.000000 6 C 1.394466 2.429954 2.840531 2.583071 1.505122 7 H 1.082261 2.142472 3.399046 4.007288 3.500894 8 H 2.142121 1.082224 2.142144 3.500283 4.006869 9 H 3.394704 2.146800 1.083423 2.241219 3.565716 10 H 3.837460 3.380946 2.170404 1.106436 2.210347 11 H 3.379986 3.835452 3.377332 2.210082 1.106388 12 H 2.146232 3.394358 3.906524 3.566166 2.241193 13 H 3.548306 3.078253 2.091360 1.109109 2.166397 14 H 3.081492 3.550680 3.274792 2.166497 1.109104 15 C 2.947814 3.253528 3.298906 3.390333 3.062833 16 C 3.242001 2.942682 2.652321 3.066003 3.384576 17 C 4.581573 4.579474 3.906073 3.376352 3.378436 18 H 5.578447 5.575625 4.922186 4.460175 4.463096 19 H 4.878768 4.875609 4.019662 3.105154 3.109451 20 O 3.839857 4.240455 3.988260 3.546585 2.995195 21 O 4.229466 3.826882 3.040663 2.991589 3.542820 22 H 2.740911 3.338593 3.801001 4.075970 3.545139 23 H 3.318036 2.730333 2.658852 3.549831 4.068460 6 7 8 9 10 6 C 0.000000 7 H 2.141939 0.000000 8 H 3.398417 2.451316 0.000000 9 H 3.906459 4.266668 2.459130 0.000000 10 H 3.379850 4.908716 4.278185 2.523996 0.000000 11 H 2.170682 4.277397 4.906493 4.250117 2.359998 12 H 1.083403 2.458520 4.266209 4.959246 4.253234 13 H 3.272417 4.589871 3.948760 2.624943 1.751917 14 H 2.091729 3.952165 4.592527 4.239025 2.886534 15 C 2.652352 3.487404 3.936032 3.920268 3.476489 16 C 3.289360 3.922584 3.482813 2.945274 2.986563 17 C 3.913067 5.393641 5.390343 4.275557 2.770933 18 H 4.930905 6.315832 6.311257 5.177080 3.764881 19 H 4.028806 5.794242 5.789499 4.421860 2.345309 20 O 3.054006 4.484226 5.079044 4.629614 3.366749 21 O 3.983353 5.067587 4.469549 3.138731 2.419347 22 H 2.657100 2.942259 3.878369 4.493183 4.371170 23 H 3.784830 3.853060 2.931626 2.711211 3.610643 11 12 13 14 15 11 H 0.000000 12 H 2.524956 0.000000 13 H 2.888480 4.236581 0.000000 14 H 1.751584 2.623555 2.232665 0.000000 15 C 2.975198 2.941678 4.486031 4.133469 0.000000 16 C 3.468000 3.909705 4.137410 4.480939 1.343602 17 C 2.772521 4.286981 4.369488 4.370313 2.220667 18 H 3.768006 5.191859 5.428324 5.430105 2.923485 19 H 2.352701 4.436505 3.925203 3.927840 3.037039 20 O 2.415074 3.154224 4.595832 3.990404 1.374263 21 O 3.364282 4.627572 3.988972 4.592332 2.238928 22 H 3.595845 2.700789 5.116029 4.512253 1.081949 23 H 4.361816 4.474488 4.518094 5.109730 2.152516 16 17 18 19 20 16 C 0.000000 17 C 2.220375 0.000000 18 H 2.922958 1.110185 0.000000 19 H 3.037210 1.108833 1.804196 0.000000 20 O 2.238220 1.431443 2.082775 2.093182 0.000000 21 O 1.374620 1.431391 2.082719 2.093486 2.323698 22 H 2.152736 3.261980 3.867614 4.055822 2.172681 23 H 1.081931 3.261565 3.866614 4.056234 3.272258 21 22 23 21 O 0.000000 22 H 3.273120 0.000000 23 H 2.172911 2.577552 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8053745 1.0134956 0.9645452 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.4962346559 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0825508 ==== Energy= 8.255081627E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005803734 0.000743777 0.002473693 2 6 -0.005768258 -0.000493598 0.002273202 3 6 -0.028543665 0.003073357 0.016602829 4 6 -0.012584861 0.000944973 0.010319978 5 6 -0.012567489 -0.000980443 0.010353936 6 6 -0.028364127 -0.003194142 0.016676271 7 1 0.001064427 0.000328157 -0.000971390 8 1 0.001079913 -0.000289629 -0.000990864 9 1 -0.004752422 0.000771272 0.002608546 10 1 -0.000507146 -0.000080616 -0.001131751 11 1 -0.000514025 0.000092012 -0.001116788 12 1 -0.004729877 -0.000776461 0.002604327 13 1 0.000688922 0.000136239 0.002273097 14 1 0.000678608 -0.000138322 0.002261268 15 6 0.033522164 -0.002019262 -0.028794478 16 6 0.033561622 0.002129578 -0.028873484 17 6 0.004833473 -0.000029835 0.002418037 18 1 0.000630574 0.000003124 0.001043284 19 1 -0.000364432 0.000006545 0.000135468 20 8 0.012966933 -0.001040075 -0.003809027 21 8 0.012854167 0.000802345 -0.004095616 22 1 0.001306766 -0.000380410 -0.001127957 23 1 0.001312466 0.000391413 -0.001132582 ------------------------------------------------------------------- Cartesian Forces: Max 0.033561622 RMS 0.010220114 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002090 at pt 45 Maximum DWI gradient std dev = 0.000835746 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21784 NET REACTION COORDINATE UP TO THIS POINT = 3.63959 # 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 10061000 -2.073241 -0.691582 -0.675102 2 6 10061000 -2.071393 0.702335 -0.670408 3 6 10061000 -1.311929 1.422682 0.250702 4 6 10061003 -0.759563 0.773012 1.491275 5 6 10061003 -0.760788 -0.778820 1.486159 6 6 10061000 -1.318011 -1.419761 0.242957 7 1 10011000 -2.582353 -1.215905 -1.473381 8 1 10011000 -2.578856 1.232981 -1.465512 9 1 10011000 -1.158340 2.484445 0.099886 10 1 10011000 0.239140 1.175035 1.745988 11 1 10011000 0.238099 -1.183744 1.735284 12 1 10011000 -1.169277 -2.481424 0.086763 13 1 10011000 -1.415000 1.111977 2.319470 14 1 10011000 -1.413826 -1.122315 2.314375 15 6 10061000 0.853961 -0.677525 -1.139557 16 6 10061000 0.849371 0.667700 -1.141569 17 6 10061003 2.337655 0.002870 0.367631 18 1 10011000 3.413350 0.006825 0.092899 19 1 10011000 2.251722 0.003386 1.473103 20 8 10081000 1.710953 -1.162277 -0.179452 21 8 10081000 1.701859 1.161881 -0.181855 22 1 10011000 0.335339 -1.298582 -1.857722 23 1 10011000 0.327108 1.282764 -1.862218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393926 0.000000 3 C 2.430396 1.394321 0.000000 4 C 2.926428 2.529579 1.505390 0.000000 5 C 2.530058 2.926139 2.583936 1.551841 0.000000 6 C 1.394077 2.430043 2.842460 2.584263 1.505607 7 H 1.082293 2.141375 3.398320 4.008433 3.502573 8 H 2.141107 1.082263 2.141607 3.501998 4.008127 9 H 3.394819 2.145445 1.083363 2.241425 3.567730 10 H 3.833150 3.376534 2.168646 1.106304 2.210185 11 H 3.375571 3.831240 3.376392 2.209924 1.106255 12 H 2.145023 3.394620 3.910150 3.568175 2.241435 13 H 3.557186 3.088371 2.094507 1.109235 2.167376 14 H 3.091494 3.559589 3.278131 2.167445 1.109230 15 C 2.963854 3.268305 3.321864 3.410103 3.084163 16 C 3.256824 2.958726 2.679485 3.087334 3.404407 17 C 4.585364 4.583284 3.917781 3.383557 3.385630 18 H 5.583930 5.581109 4.935364 4.467180 4.470104 19 H 4.878840 4.875705 4.025951 3.108134 3.112432 20 O 3.845432 4.245463 4.000608 3.555295 3.005129 21 O 4.234384 3.832402 3.055822 3.001530 3.551510 22 H 2.751054 3.347498 3.816311 4.087309 3.557132 23 H 3.327005 2.740459 2.677770 3.561828 4.079862 6 7 8 9 10 6 C 0.000000 7 H 2.141479 0.000000 8 H 3.397887 2.448902 0.000000 9 H 3.910087 4.265627 2.456521 0.000000 10 H 3.378873 4.903239 4.272960 2.525303 0.000000 11 H 2.168921 4.272179 4.901111 4.252079 2.358803 12 H 1.083350 2.456089 4.265358 4.965898 4.255157 13 H 3.275822 4.600812 3.961729 2.622230 1.751866 14 H 2.094857 3.965011 4.603506 4.240041 2.886724 15 C 2.679500 3.494216 3.942146 3.947611 3.483727 16 C 3.312393 3.928715 3.489587 2.978704 2.994621 17 C 3.924706 5.392701 5.389403 4.295566 2.770849 18 H 4.944030 6.316388 6.311785 5.199903 3.764708 19 H 4.035046 5.791090 5.786350 4.435076 2.344721 20 O 3.069096 4.484373 5.078747 4.648596 3.366983 21 O 3.995617 5.067187 4.469603 3.163747 2.419979 22 H 2.676024 2.944059 3.880100 4.513823 4.372043 23 H 3.800239 3.854803 2.933339 2.738694 3.610885 11 12 13 14 15 11 H 0.000000 12 H 2.526322 0.000000 13 H 2.888658 4.237676 0.000000 14 H 1.751564 2.620923 2.234298 0.000000 15 C 2.983330 2.975131 4.507258 4.155761 0.000000 16 C 3.475310 3.937096 4.159754 4.502196 1.345235 17 C 2.772483 4.306876 4.372895 4.373725 2.221689 18 H 3.767904 5.214584 5.430648 5.432452 2.921943 19 H 2.352168 4.449658 3.923030 3.925708 3.040291 20 O 2.415776 3.179111 4.603088 3.998126 1.375217 21 O 3.364516 4.646424 3.996739 4.599588 2.240434 22 H 3.596156 2.728371 5.130635 4.527367 1.081869 23 H 4.362752 4.495198 4.533279 5.124372 2.154657 16 17 18 19 20 16 C 0.000000 17 C 2.221413 0.000000 18 H 2.921413 1.110230 0.000000 19 H 3.040463 1.108807 1.803982 0.000000 20 O 2.239823 1.431650 2.083057 2.093355 0.000000 21 O 1.375501 1.431600 2.082989 2.093644 2.324177 22 H 2.154848 3.264237 3.870809 4.057344 2.174278 23 H 1.081849 3.263841 3.869806 4.057748 3.274898 21 22 23 21 O 0.000000 22 H 3.275636 0.000000 23 H 2.174437 2.581363 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7988116 1.0071066 0.9600672 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.3347144888 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0772279 ==== Energy= 7.722794807E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004971172 0.000728291 0.001998396 2 6 -0.004926991 -0.000541412 0.001816956 3 6 -0.025051612 0.001889229 0.014779170 4 6 -0.012075201 0.000597150 0.009606396 5 6 -0.012055918 -0.000634589 0.009642649 6 6 -0.024894782 -0.001952651 0.014832111 7 1 0.000838377 0.000232083 -0.000739393 8 1 0.000851683 -0.000205872 -0.000758064 9 1 -0.004315138 0.000613876 0.002455266 10 1 -0.000502445 -0.000163396 -0.001034621 11 1 -0.000507832 0.000172910 -0.001020642 12 1 -0.004294187 -0.000614455 0.002449202 13 1 0.000539696 0.000193580 0.001992355 14 1 0.000530524 -0.000197038 0.001981713 15 6 0.029334905 -0.001967476 -0.025125034 16 6 0.029354455 0.002060168 -0.025201348 17 6 0.004586762 -0.000032762 0.002370574 18 1 0.000613134 0.000001147 0.001063112 19 1 -0.000427858 0.000003413 0.000130677 20 8 0.012456427 -0.000789545 -0.004474463 21 8 0.012384020 0.000598748 -0.004712976 22 1 0.001264902 -0.000395554 -0.001022850 23 1 0.001268248 0.000404154 -0.001029187 ------------------------------------------------------------------- Cartesian Forces: Max 0.029354455 RMS 0.009067844 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001714 at pt 45 Maximum DWI gradient std dev = 0.000856850 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 3.85744 # 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 10061000 -2.075267 -0.691263 -0.674310 2 6 10061000 -2.073397 0.702087 -0.669692 3 6 10061000 -1.322328 1.423304 0.256884 4 6 10061003 -0.764791 0.773206 1.495365 5 6 10061003 -0.766007 -0.779030 1.490265 6 6 10061000 -1.328344 -1.420401 0.249159 7 1 10011000 -2.578518 -1.214905 -1.476776 8 1 10011000 -2.574955 1.232094 -1.469003 9 1 10011000 -1.179922 2.487424 0.112349 10 1 10011000 0.236544 1.174046 1.740847 11 1 10011000 0.235477 -1.182709 1.730212 12 1 10011000 -1.190752 -2.484396 0.099190 13 1 10011000 -1.412582 1.113075 2.329344 14 1 10011000 -1.411454 -1.123434 2.324195 15 6 10061000 0.866108 -0.678351 -1.149923 16 6 10061000 0.861524 0.668564 -1.151967 17 6 10061003 2.339611 0.002855 0.368646 18 1 10011000 3.416525 0.006827 0.098521 19 1 10011000 2.249323 0.003397 1.473762 20 8 10081000 1.715012 -1.162502 -0.181031 21 8 10081000 1.705900 1.162050 -0.183506 22 1 10011000 0.341851 -1.300597 -1.862886 23 1 10011000 0.333632 1.284818 -1.867417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393359 0.000000 3 C 2.430110 1.393844 0.000000 4 C 2.927372 2.530806 1.505759 0.000000 5 C 2.531254 2.927181 2.584762 1.552245 0.000000 6 C 1.393674 2.429885 2.843722 2.585059 1.505963 7 H 1.082319 2.140418 3.397607 4.009465 3.504071 8 H 2.140217 1.082297 2.141103 3.503534 4.009261 9 H 3.394779 2.144135 1.083292 2.241341 3.569271 10 H 3.828424 3.371835 2.166647 1.106168 2.209617 11 H 3.370872 3.826604 3.374723 2.209365 1.106120 12 H 2.143826 3.394689 3.913093 3.569694 2.241377 13 H 3.566051 3.098355 2.097493 1.109354 2.168450 14 H 3.101363 3.568481 3.281401 2.168496 1.109349 15 C 2.979607 3.282822 3.344445 3.429927 3.105564 16 C 3.271395 2.974471 2.706234 3.108732 3.424291 17 C 4.589194 4.587125 3.929372 3.391202 3.393264 18 H 5.589666 5.586840 4.948557 4.474585 4.477510 19 H 4.878406 4.875292 4.031578 3.110942 3.115234 20 O 3.851182 4.250591 4.012929 3.564645 3.015914 21 O 4.239443 3.838103 3.071215 3.012329 3.560846 22 H 2.761604 3.356766 3.831782 4.099167 3.569734 23 H 3.336344 2.750983 2.697042 3.574435 4.091784 6 7 8 9 10 6 C 0.000000 7 H 2.141031 0.000000 8 H 3.397329 2.447014 0.000000 9 H 3.913034 4.264813 2.454108 0.000000 10 H 3.377153 4.897424 4.267439 2.526528 0.000000 11 H 2.166922 4.266658 4.895383 4.253318 2.356780 12 H 1.083286 2.453807 4.264685 4.971849 4.256338 13 H 3.279141 4.611447 3.974005 2.618785 1.752045 14 H 2.097826 3.977158 4.614174 4.240774 2.886972 15 C 2.706231 3.501452 3.948737 3.975135 3.490599 16 C 3.335033 3.935332 3.496779 3.012349 3.002413 17 C 3.936220 5.392264 5.388965 4.315771 2.770833 18 H 4.957161 6.317810 6.313180 5.223109 3.764560 19 H 4.040614 5.787744 5.783012 4.447871 2.343723 20 O 3.084411 4.485098 5.079053 4.667834 3.367335 21 O 4.007853 5.067415 4.470249 3.189375 2.421216 22 H 2.695299 2.947028 3.882965 4.535024 4.372853 23 H 3.815791 3.857697 2.936220 2.767052 3.611269 11 12 13 14 15 11 H 0.000000 12 H 2.527598 0.000000 13 H 2.888890 4.238466 0.000000 14 H 1.751773 2.617552 2.236515 0.000000 15 C 2.991195 3.008779 4.528459 4.177904 0.000000 16 C 3.482255 3.964642 4.181946 4.523426 1.346924 17 C 2.772509 4.326949 4.376743 4.377578 2.222905 18 H 3.767821 5.237670 5.433289 5.435116 2.921080 19 H 2.351211 4.462363 3.920837 3.923553 3.043319 20 O 2.417082 3.204590 4.611083 4.006554 1.376151 21 O 3.364871 4.665520 4.005215 4.607591 2.241939 22 H 3.596605 2.756808 5.145740 4.542809 1.081828 23 H 4.363629 4.516443 4.548798 5.139515 2.156934 16 17 18 19 20 16 C 0.000000 17 C 2.222650 0.000000 18 H 2.920556 1.110282 0.000000 19 H 3.043499 1.108798 1.803790 0.000000 20 O 2.241419 1.431896 2.083416 2.093597 0.000000 21 O 1.376378 1.431850 2.083343 2.093878 2.324571 22 H 2.157095 3.266462 3.874287 4.058580 2.175610 23 H 1.081808 3.266092 3.873294 4.058989 3.277420 21 22 23 21 O 0.000000 22 H 3.278045 0.000000 23 H 2.175718 2.585432 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7925173 1.0006611 0.9555590 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.1747535093 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0724916 ==== Energy= 7.249156924E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004214852 0.000692758 0.001594118 2 6 -0.004163131 -0.000556916 0.001432083 3 6 -0.022124495 0.001057879 0.013247604 4 6 -0.011537669 0.000309612 0.008916260 5 6 -0.011518576 -0.000344307 0.008950985 6 6 -0.021985859 -0.001079872 0.013284242 7 1 0.000632260 0.000158607 -0.000544822 8 1 0.000643999 -0.000141731 -0.000562263 9 1 -0.003888817 0.000477739 0.002277331 10 1 -0.000506127 -0.000213416 -0.000918571 11 1 -0.000510334 0.000221367 -0.000906327 12 1 -0.003869155 -0.000475221 0.002270228 13 1 0.000393925 0.000210630 0.001741501 14 1 0.000385864 -0.000214974 0.001731960 15 6 0.025773408 -0.001733820 -0.021847293 16 6 0.025781719 0.001810626 -0.021915966 17 6 0.004249338 -0.000034351 0.002199232 18 1 0.000583838 -0.000000362 0.001067618 19 1 -0.000478110 0.000000963 0.000113297 20 8 0.011984996 -0.000565416 -0.005021145 21 8 0.011944631 0.000413775 -0.005219371 22 1 0.001210715 -0.000351811 -0.000942032 23 1 0.001212431 0.000358242 -0.000948667 ------------------------------------------------------------------- Cartesian Forces: Max 0.025781719 RMS 0.008081123 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001423 at pt 45 Maximum DWI gradient std dev = 0.000885311 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 4.07529 # 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 10061000 -2.077183 -0.690929 -0.673603 2 6 10061000 -2.075287 0.701809 -0.669061 3 6 10061000 -1.332650 1.423661 0.263110 4 6 10061003 -0.770379 0.773297 1.499613 5 6 10061003 -0.771585 -0.779137 1.494529 6 6 10061000 -1.338601 -1.420762 0.255400 7 1 10011000 -2.575346 -1.214155 -1.479538 8 1 10011000 -2.571717 1.231422 -1.471864 9 1 10011000 -1.201636 2.490044 0.125214 10 1 10011000 0.233605 1.172730 1.735804 11 1 10011000 0.232516 -1.181349 1.725234 12 1 10011000 -1.212354 -2.486993 0.112011 13 1 10011000 -1.410709 1.114322 2.339014 14 1 10011000 -1.409624 -1.124708 2.333811 15 6 10061000 0.878085 -0.679137 -1.160007 16 6 10061000 0.873504 0.669383 -1.162082 17 6 10061003 2.341626 0.002838 0.369678 18 1 10011000 3.419892 0.006821 0.104796 19 1 10011000 2.246368 0.003397 1.474379 20 8 10081000 1.719391 -1.162678 -0.182981 21 8 10081000 1.710268 1.162176 -0.185524 22 1 10011000 0.348812 -1.302505 -1.868240 23 1 10011000 0.340600 1.286758 -1.872808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392746 0.000000 3 C 2.429661 1.393385 0.000000 4 C 2.928236 2.532004 1.506009 0.000000 5 C 2.532423 2.928133 2.585248 1.552443 0.000000 6 C 1.393271 2.429535 2.844439 2.585505 1.506197 7 H 1.082341 2.139591 3.396938 4.010388 3.505406 8 H 2.139443 1.082325 2.140649 3.504908 4.010276 9 H 3.394596 2.142877 1.083214 2.241021 3.570366 10 H 3.823377 3.366916 2.164474 1.106036 2.208711 11 H 3.365953 3.821634 3.372481 2.208471 1.105992 12 H 2.142654 3.394581 3.915421 3.570753 2.241073 13 H 3.574770 3.108109 2.100276 1.109466 2.169521 14 H 3.111003 3.577221 3.284495 2.169549 1.109462 15 C 2.995052 3.297036 3.366656 3.449721 3.126975 16 C 3.285668 2.989897 2.732622 3.130139 3.444142 17 C 4.592997 4.590932 3.940862 3.399254 3.401302 18 H 5.595587 5.592750 4.961769 4.482339 4.485261 19 H 4.877398 4.874301 4.036545 3.113542 3.117821 20 O 3.857101 4.255838 4.025308 3.574643 3.027558 21 O 4.244645 3.843979 3.086908 3.023991 3.570836 22 H 2.772478 3.366238 3.847330 4.111445 3.582934 23 H 3.345895 2.761826 2.716736 3.587637 4.104125 6 7 8 9 10 6 C 0.000000 7 H 2.140615 0.000000 8 H 3.396777 2.445591 0.000000 9 H 3.915368 4.264199 2.451920 0.000000 10 H 3.374852 4.891406 4.261738 2.527693 0.000000 11 H 2.164749 4.260954 4.889440 4.253937 2.354103 12 H 1.083212 2.451712 4.264169 4.977066 4.256885 13 H 3.282270 4.621636 3.985529 2.614810 1.752439 14 H 2.100592 3.988551 4.624389 4.241178 2.887219 15 C 2.732596 3.509207 3.955835 4.002591 3.497211 16 C 3.357286 3.942468 3.504483 3.046004 3.010078 17 C 3.947628 5.392336 5.389029 4.335972 2.771046 18 H 4.970305 6.320109 6.315448 5.246459 3.764565 19 H 4.045509 5.784201 5.779476 4.460089 2.342413 20 O 3.100016 4.486477 5.080014 4.687191 3.368000 21 O 4.020147 5.068324 4.471562 3.215428 2.423251 22 H 2.714994 2.951203 3.886823 4.556443 4.373693 23 H 3.831403 3.861602 2.940308 2.796154 3.611998 11 12 13 14 15 11 H 0.000000 12 H 2.528803 0.000000 13 H 2.889121 4.238910 0.000000 14 H 1.752198 2.613644 2.239036 0.000000 15 C 2.998932 3.042419 4.549530 4.199870 0.000000 16 C 3.488936 3.992096 4.203959 4.544525 1.348529 17 C 2.772756 4.347002 4.381061 4.381900 2.224180 18 H 3.767882 5.260881 5.436266 5.438114 2.920796 19 H 2.349926 4.474466 3.918669 3.921418 3.045988 20 O 2.419180 3.230474 4.619817 4.015771 1.377021 21 O 3.365540 4.684729 4.014484 4.616342 2.243341 22 H 3.597396 2.785973 5.161197 4.558612 1.081809 23 H 4.364532 4.537882 4.564676 5.155007 2.159101 16 17 18 19 20 16 C 0.000000 17 C 2.223950 0.000000 18 H 2.920285 1.110332 0.000000 19 H 3.046182 1.108800 1.803587 0.000000 20 O 2.242903 1.432144 2.083806 2.093867 0.000000 21 O 1.377203 1.432105 2.083733 2.094146 2.324873 22 H 2.159237 3.268563 3.877981 4.059458 2.176725 23 H 1.081790 3.268226 3.877009 4.059881 3.279682 21 22 23 21 O 0.000000 22 H 3.280206 0.000000 23 H 2.176796 2.589280 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7865159 0.9941704 0.9510196 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.0170239062 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0682649 ==== Energy= 6.826491493E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003545388 0.000638355 0.001267258 2 6 -0.003488096 -0.000542516 0.001124029 3 6 -0.019655608 0.000505290 0.011933016 4 6 -0.010982413 0.000089979 0.008256500 5 6 -0.010964530 -0.000118616 0.008287017 6 6 -0.019531817 -0.000499739 0.011956662 7 1 0.000456164 0.000104356 -0.000388441 8 1 0.000466783 -0.000094234 -0.000404415 9 1 -0.003480419 0.000363982 0.002085041 10 1 -0.000513453 -0.000236114 -0.000793777 11 1 -0.000516694 0.000242937 -0.000783631 12 1 -0.003461842 -0.000359673 0.002077609 13 1 0.000257348 0.000201844 0.001519859 14 1 0.000250390 -0.000206575 0.001511332 15 6 0.022710040 -0.001420341 -0.018940140 16 6 0.022712704 0.001483128 -0.018998441 17 6 0.003882160 -0.000034689 0.001957052 18 1 0.000547650 -0.000001413 0.001055808 19 1 -0.000518493 -0.000000830 0.000088412 20 8 0.011543062 -0.000382313 -0.005444538 21 8 0.011527807 0.000262448 -0.005609040 22 1 0.001152012 -0.000283865 -0.000875601 23 1 0.001152634 0.000288597 -0.000881569 ------------------------------------------------------------------- Cartesian Forces: Max 0.022712704 RMS 0.007231268 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001193 at pt 45 Maximum DWI gradient std dev = 0.000917909 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 4.29314 # 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 10061000 -2.078980 -0.690589 -0.672974 2 6 10061000 -2.077051 0.701513 -0.668506 3 6 10061000 -1.342926 1.423817 0.269389 4 6 10061003 -0.776312 0.773297 1.504005 5 6 10061003 -0.777509 -0.779151 1.498936 6 6 10061000 -1.348812 -1.420909 0.261689 7 1 10011000 -2.572841 -1.213616 -1.481708 8 1 10011000 -2.569145 1.230934 -1.474134 9 1 10011000 -1.223282 2.492309 0.138298 10 1 10011000 0.230276 1.171182 1.730995 11 1 10011000 0.229167 -1.179759 1.720483 12 1 10011000 -1.233883 -2.489224 0.125045 13 1 10011000 -1.409473 1.115604 2.348447 14 1 10011000 -1.408429 -1.126021 2.343190 15 6 10061000 0.889891 -0.679836 -1.169766 16 6 10061000 0.885310 0.670114 -1.171870 17 6 10061003 2.343674 0.002819 0.370687 18 1 10011000 3.423412 0.006810 0.111679 19 1 10011000 2.242833 0.003387 1.474897 20 8 10081000 1.724104 -1.162808 -0.185311 21 8 10081000 1.714979 1.162262 -0.187915 22 1 10011000 0.356203 -1.304165 -1.873811 23 1 10011000 0.347992 1.288445 -1.878415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392111 0.000000 3 C 2.429102 1.392950 0.000000 4 C 2.929018 2.533156 1.506155 0.000000 5 C 2.533548 2.928990 2.585449 1.552456 0.000000 6 C 1.392878 2.429048 2.844743 2.585662 1.506327 7 H 1.082361 2.138884 3.396333 4.011211 3.506595 8 H 2.138778 1.082349 2.140255 3.506136 4.011177 9 H 3.394293 2.141682 1.083132 2.240522 3.571064 10 H 3.818104 3.361837 2.162193 1.105918 2.207550 11 H 3.360873 3.816425 3.369830 2.207323 1.105878 12 H 2.141521 3.394328 3.917220 3.571406 2.240581 13 H 3.583234 3.117554 2.102833 1.109572 2.170517 14 H 3.120335 3.585702 3.287342 2.170533 1.109569 15 C 3.010168 3.310911 3.388509 3.469420 3.148341 16 C 3.299610 3.004987 2.758683 3.151498 3.463891 17 C 4.596729 4.594661 3.952280 3.407691 3.409723 18 H 5.601639 5.598785 4.975013 4.490407 4.493323 19 H 4.875758 4.872674 4.040858 3.115902 3.120161 20 O 3.863192 4.261215 4.037827 3.585299 3.040057 21 O 4.249996 3.850033 3.102954 3.036514 3.581487 22 H 2.783631 3.375830 3.862930 4.124085 3.596716 23 H 3.355571 2.772941 2.736894 3.601416 4.116819 6 7 8 9 10 6 C 0.000000 7 H 2.140245 0.000000 8 H 3.396258 2.444564 0.000000 9 H 3.917175 4.263755 2.449970 0.000000 10 H 3.372138 4.885302 4.255958 2.528812 0.000000 11 H 2.162464 4.255164 4.883397 4.254057 2.350964 12 H 1.083133 2.449825 4.263786 4.981562 4.256924 13 H 3.285140 4.631283 3.996282 2.610506 1.753029 14 H 2.103131 3.999171 4.634055 4.241243 2.887434 15 C 2.758630 3.517490 3.963409 4.029768 3.503679 16 C 3.379167 3.950094 3.512712 3.079463 3.017741 17 C 3.958957 5.392884 5.389566 4.356001 2.771636 18 H 4.983473 6.323240 6.318546 5.269742 3.764846 19 H 4.049741 5.780425 5.775706 4.471597 2.340879 20 O 3.115964 4.488536 5.081639 4.706558 3.369162 21 O 4.032584 5.069920 4.473566 3.241731 2.426240 22 H 2.735153 2.956559 3.891546 4.577835 4.374680 23 H 3.847049 3.866387 2.945579 2.825831 3.613232 11 12 13 14 15 11 H 0.000000 12 H 2.529948 0.000000 13 H 2.889320 4.239002 0.000000 14 H 1.752818 2.609397 2.241632 0.000000 15 C 3.006662 3.075847 4.570394 4.221636 0.000000 16 C 3.495463 4.019252 4.225769 4.565412 1.349959 17 C 2.773370 4.366868 4.385880 4.386722 2.225421 18 H 3.768209 5.284009 5.439607 5.441473 2.921012 19 H 2.348403 4.485840 3.916561 3.919337 3.048194 20 O 2.422225 3.256591 4.629297 4.025845 1.377797 21 O 3.366702 4.703943 4.024613 4.625841 2.244576 22 H 3.598690 2.815699 5.176906 4.574796 1.081799 23 H 4.365572 4.559272 4.580930 5.170746 2.161011 16 17 18 19 20 16 C 0.000000 17 C 2.225217 0.000000 18 H 2.920519 1.110375 0.000000 19 H 3.048404 1.108805 1.803369 0.000000 20 O 2.244210 1.432371 2.084192 2.094130 0.000000 21 O 1.377943 1.432341 2.084123 2.094412 2.325089 22 H 2.161123 3.270477 3.881829 4.059915 2.177652 23 H 1.081781 3.270175 3.880886 4.060357 3.281604 21 22 23 21 O 0.000000 22 H 3.282039 0.000000 23 H 2.177698 2.592627 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7808117 0.9876445 0.9464433 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.8617956128 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0644828 ==== Energy= 6.448278627E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002968890 0.000569850 0.001016459 2 6 -0.002908366 -0.000504547 0.000890933 3 6 -0.017556720 0.000164909 0.010782781 4 6 -0.010419402 -0.000061409 0.007630849 5 6 -0.010402865 0.000040798 0.007655583 6 6 -0.017445359 -0.000142999 0.010796119 7 1 0.000315731 0.000065780 -0.000268537 8 1 0.000325518 -0.000060330 -0.000282946 9 1 -0.003095996 0.000272188 0.001887233 10 1 -0.000520526 -0.000238174 -0.000669008 11 1 -0.000522937 0.000244319 -0.000661009 12 1 -0.003078438 -0.000267105 0.001880000 13 1 0.000134194 0.000179346 0.001325656 14 1 0.000128349 -0.000184033 0.001318060 15 6 0.020049027 -0.001100374 -0.016383175 16 6 0.020049324 0.001151106 -0.016430141 17 6 0.003526449 -0.000034044 0.001683062 18 1 0.000508626 -0.000002073 0.001029854 19 1 -0.000548713 -0.000002053 0.000059944 20 8 0.011121147 -0.000245369 -0.005743096 21 8 0.011125251 0.000150694 -0.005879354 22 1 0.001092355 -0.000213414 -0.000817257 23 1 0.001092239 0.000216935 -0.000822010 ------------------------------------------------------------------- Cartesian Forces: Max 0.020049324 RMS 0.006495483 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= -0.0000021224 Current lowest Hessian eigenvalue = 0.0000201304 Pt 21 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001010 at pt 45 Maximum DWI gradient std dev = 0.000949386 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 4.51098 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.080657 -0.690256 -0.672407 2 6 10061000 -2.078691 0.701213 -0.668012 3 6 10061000 -1.353180 1.423832 0.275719 4 6 10061003 -0.782577 0.773223 1.508524 5 6 10061003 -0.783764 -0.779087 1.503468 6 6 10061000 -1.359001 -1.420909 0.268024 7 1 10011000 -2.570939 -1.213247 -1.483361 8 1 10011000 -2.567173 1.230594 -1.475888 9 1 10011000 -1.244685 2.494242 0.151429 10 1 10011000 0.226524 1.169496 1.726528 11 1 10011000 0.225399 -1.178029 1.716068 12 1 10011000 -1.255161 -2.491116 0.138124 13 1 10011000 -1.408938 1.116844 2.357623 14 1 10011000 -1.407932 -1.127294 2.352312 15 6 10061000 0.901514 -0.680427 -1.179167 16 6 10061000 0.896933 0.670734 -1.181296 17 6 10061003 2.345748 0.002798 0.371638 18 1 10011000 3.427056 0.006793 0.119114 19 1 10011000 2.238712 0.003369 1.475270 20 8 10081000 1.729163 -1.162900 -0.188016 21 8 10081000 1.720044 1.162314 -0.190679 22 1 10011000 0.364004 -1.305519 -1.879606 23 1 10011000 0.355790 1.289821 -1.884240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391477 0.000000 3 C 2.428484 1.392542 0.000000 4 C 2.929717 2.534246 1.506216 0.000000 5 C 2.534612 2.929752 2.585431 1.552319 0.000000 6 C 1.392499 2.428480 2.844757 2.585598 1.506371 7 H 1.082378 2.138284 3.395804 4.011941 3.507654 8 H 2.138210 1.082369 2.139918 3.507233 4.011973 9 H 3.393903 2.140561 1.083049 2.239901 3.571434 10 H 3.812697 3.356654 2.159861 1.105822 2.206222 11 H 3.355686 3.811065 3.366927 2.206009 1.105787 12 H 2.140444 3.393968 3.918591 3.571728 2.239960 13 H 3.591365 3.126625 2.105154 1.109673 2.171400 14 H 3.129296 3.593844 3.289906 2.171409 1.109671 15 C 3.024937 3.324429 3.410021 3.488974 3.169610 16 C 3.313202 3.019723 2.784432 3.172757 3.483487 17 C 4.600372 4.598295 3.963661 3.416501 3.418513 18 H 5.607788 5.604911 4.988305 4.498765 4.501672 19 H 4.873457 4.870380 4.044542 3.118007 3.122242 20 O 3.869465 4.266739 4.050564 3.596617 3.053397 21 O 4.255515 3.856273 3.119395 3.049884 3.592802 22 H 2.795040 3.385512 3.878595 4.137056 3.611051 23 H 3.365341 2.784307 2.757528 3.615743 4.129834 6 7 8 9 10 6 C 0.000000 7 H 2.139922 0.000000 8 H 3.395788 2.443855 0.000000 9 H 3.918554 4.263445 2.448253 0.000000 10 H 3.369172 4.879206 4.250170 2.529890 0.000000 11 H 2.160125 4.249363 4.877346 4.253800 2.347549 12 H 1.083051 2.448149 4.263511 4.985386 4.256583 13 H 3.287720 4.640337 4.006277 2.606050 1.753792 14 H 2.105436 4.009035 4.643123 4.240998 2.887611 15 C 2.784349 3.526238 3.971377 4.056498 3.510113 16 C 3.400696 3.958126 3.521400 3.112533 3.025501 17 C 3.970244 5.393848 5.390513 4.375727 2.772729 18 H 4.996683 6.327113 6.322381 5.292788 3.765510 19 H 4.053337 5.776364 5.771650 4.482304 2.339206 20 O 3.132299 4.491250 5.083889 4.725852 3.370976 21 O 4.045239 5.072164 4.476232 3.268131 2.430296 22 H 2.755789 2.963007 3.897006 4.599039 4.375935 23 H 3.862745 3.871924 2.951944 2.855888 3.615084 11 12 13 14 15 11 H 0.000000 12 H 2.531039 0.000000 13 H 2.889480 4.238773 0.000000 14 H 1.753611 2.604991 2.244145 0.000000 15 C 3.014485 3.108873 4.590997 4.243180 0.000000 16 C 3.501942 4.045945 4.247353 4.586033 1.351171 17 C 2.774477 4.386420 4.391230 4.392071 2.226568 18 H 3.768909 5.306888 5.443342 5.445221 2.921672 19 H 2.346724 4.496394 3.914553 3.917348 3.049870 20 O 2.426329 3.282790 4.639525 4.036818 1.378463 21 O 3.368509 4.723082 4.035646 4.636091 2.245617 22 H 3.600602 2.845798 5.192810 4.591367 1.081791 23 H 4.366864 4.580458 4.597563 5.186669 2.162596 16 17 18 19 20 16 C 0.000000 17 C 2.226389 0.000000 18 H 2.921199 1.110410 0.000000 19 H 3.050096 1.108810 1.803145 0.000000 20 O 2.245311 1.432565 2.084551 2.094360 0.000000 21 O 1.378581 1.432545 2.084489 2.094649 2.325234 22 H 2.162689 3.272171 3.885786 4.059914 2.178411 23 H 1.081774 3.271903 3.884876 4.060377 3.283164 21 22 23 21 O 0.000000 22 H 3.283522 0.000000 23 H 2.178439 2.595357 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7753932 0.9810923 0.9418217 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.7090146334 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0610894 ==== Energy= 6.108935069E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002485872 0.000493378 0.000834562 2 6 -0.002424488 -0.000450833 0.000725424 3 6 -0.015756049 -0.000021577 0.009760596 4 6 -0.009857623 -0.000151235 0.007040975 5 6 -0.009841954 0.000139429 0.007059310 6 6 -0.015655406 0.000051544 0.009765893 7 1 0.000212035 0.000039533 -0.000181441 8 1 0.000221140 -0.000037179 -0.000194282 9 1 -0.002740040 0.000200582 0.001691236 10 1 -0.000524674 -0.000226342 -0.000550974 11 1 -0.000526335 0.000232191 -0.000544968 12 1 -0.002723553 -0.000195437 0.001684544 13 1 0.000027231 0.000151962 0.001156656 14 1 0.000022525 -0.000156297 0.001149915 15 6 0.017719960 -0.000816985 -0.014153397 16 6 0.017719580 0.000857631 -0.014189328 17 6 0.003206820 -0.000032757 0.001403915 18 1 0.000469640 -0.000002435 0.000992794 19 1 -0.000567345 -0.000002823 0.000030735 20 8 0.010710322 -0.000152891 -0.005919869 21 8 0.010729009 0.000077823 -0.006032467 22 1 0.001032852 -0.000151896 -0.000763251 23 1 0.001032226 0.000154612 -0.000766577 ------------------------------------------------------------------- Cartesian Forces: Max 0.017719960 RMS 0.005855138 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000859 at pt 45 Maximum DWI gradient std dev = 0.000974886 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 4.72883 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.082222 -0.689938 -0.671881 2 6 10061000 -2.080214 0.700918 -0.667556 3 6 10061000 -1.363430 1.423761 0.282092 4 6 10061003 -0.789158 0.773098 1.513155 5 6 10061003 -0.790335 -0.778967 1.508110 6 6 10061000 -1.369185 -1.420817 0.274399 7 1 10011000 -2.569524 -1.213009 -1.484599 8 1 10011000 -2.565687 1.230366 -1.477224 9 1 10011000 -1.265695 2.495877 0.164453 10 1 10011000 0.222335 1.167755 1.722481 11 1 10011000 0.221199 -1.176240 1.712061 12 1 10011000 -1.276043 -2.492707 0.151095 13 1 10011000 -1.409142 1.117997 2.366531 14 1 10011000 -1.408168 -1.128480 2.361168 15 6 10061000 0.912937 -0.680909 -1.188193 16 6 10061000 0.908356 0.671241 -1.190343 17 6 10061003 2.347850 0.002776 0.372508 18 1 10011000 3.430806 0.006772 0.127036 19 1 10011000 2.234030 0.003344 1.475461 20 8 10081000 1.734575 -1.162965 -0.191086 21 8 10081000 1.725468 1.162344 -0.193801 22 1 10011000 0.372193 -1.306567 -1.885613 23 1 10011000 0.363972 1.290888 -1.890269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390865 0.000000 3 C 2.427850 1.392161 0.000000 4 C 2.930337 2.535258 1.506210 0.000000 5 C 2.535599 2.930422 2.585260 1.552073 0.000000 6 C 1.392139 2.427880 2.844594 2.585384 1.506347 7 H 1.082393 2.137779 3.395352 4.012587 3.508591 8 H 2.137729 1.082387 2.139630 3.508207 4.012670 9 H 3.393463 2.139522 1.082970 2.239208 3.571552 10 H 3.807228 3.351410 2.157525 1.105753 2.204809 11 H 3.350436 3.805628 3.363907 2.204610 1.105723 12 H 2.139437 3.393541 3.919633 3.571799 2.239265 13 H 3.599114 3.135280 2.107242 1.109768 2.172160 14 H 3.137842 3.601598 3.292187 2.172164 1.109768 15 C 3.039348 3.337583 3.431214 3.508354 3.190737 16 C 3.326435 3.034096 2.809870 3.193874 3.502899 17 C 4.603926 4.601834 3.975044 3.425681 3.427669 18 H 5.614015 5.611110 5.001660 4.507403 4.510298 19 H 4.870498 4.867425 4.047645 3.119873 3.124077 20 O 3.875933 4.272434 4.063580 3.608601 3.067554 21 O 4.261223 3.862716 3.136257 3.064075 3.604782 22 H 2.806694 3.395285 3.894359 4.150346 3.625906 23 H 3.375205 2.795914 2.778620 3.630580 4.143152 6 7 8 9 10 6 C 0.000000 7 H 2.139643 0.000000 8 H 3.395375 2.443390 0.000000 9 H 3.919603 4.263235 2.446753 0.000000 10 H 3.366093 4.873179 4.244420 2.530928 0.000000 11 H 2.157779 4.243598 4.871348 4.253280 2.344019 12 H 1.082972 2.446674 4.263318 4.988613 4.255981 13 H 3.290013 4.648793 4.015555 2.601592 1.754706 14 H 2.107506 4.018185 4.651587 4.240498 2.887760 15 C 2.809754 3.535325 3.979615 4.082654 3.516606 16 C 3.421895 3.966438 3.530424 3.145039 3.033430 17 C 3.981531 5.395140 5.391783 4.395059 2.774422 18 H 5.009954 6.331603 6.326829 5.315465 3.766645 19 H 4.056345 5.771966 5.767254 4.492164 2.337474 20 O 3.149046 4.494546 5.086692 4.745013 3.373553 21 O 4.058178 5.074980 4.479488 3.294498 2.435482 22 H 2.776888 2.970398 3.903069 4.619960 4.377565 23 H 3.878526 3.878075 2.959251 2.886121 3.617622 11 12 13 14 15 11 H 0.000000 12 H 2.532081 0.000000 13 H 2.889613 4.238284 0.000000 14 H 1.754554 2.600576 2.246483 0.000000 15 C 3.022470 3.141327 4.611310 4.264482 0.000000 16 C 3.508464 4.072054 4.268693 4.606355 1.352160 17 C 2.776171 4.405571 4.397139 4.397975 2.227596 18 H 3.770066 5.329391 5.447500 5.449387 2.922738 19 H 2.344970 4.506088 3.912692 3.915496 3.050990 20 O 2.431553 3.308946 4.650499 4.048706 1.379017 21 O 3.371070 4.742091 4.047598 4.647087 2.246465 22 H 3.603199 2.876072 5.208877 4.608313 1.081779 23 H 4.368511 4.601348 4.614561 5.202743 2.163853 16 17 18 19 20 16 C 0.000000 17 C 2.227440 0.000000 18 H 2.922287 1.110436 0.000000 19 H 3.051231 1.108811 1.802924 0.000000 20 O 2.246211 1.432723 2.084871 2.094542 0.000000 21 O 1.379113 1.432711 2.084817 2.094839 2.325328 22 H 2.163930 3.273638 3.889824 4.059448 2.179020 23 H 1.081764 3.273402 3.888952 4.059929 3.284383 21 22 23 21 O 0.000000 22 H 3.284677 0.000000 23 H 2.179037 2.597472 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7702389 0.9745218 0.9371452 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.5584114575 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0580367 ==== Energy= 5.803672013E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002091521 0.000415022 0.000710589 2 6 -0.002031447 -0.000389077 0.000616457 3 6 -0.014196126 -0.000103410 0.008841650 4 6 -0.009304452 -0.000191348 0.006487344 5 6 -0.009288850 0.000188173 0.006499405 6 6 -0.014104977 0.000135810 0.008840909 7 1 0.000142213 0.000022612 -0.000122125 8 1 0.000150684 -0.000022220 -0.000133450 9 1 -0.002415212 0.000146429 0.001502780 10 1 -0.000524470 -0.000206542 -0.000444055 11 1 -0.000525432 0.000212368 -0.000439784 12 1 -0.002399903 -0.000141657 0.001496824 13 1 -0.000062195 0.000125217 0.001010430 14 1 -0.000065735 -0.000129025 0.001004477 15 6 0.015671726 -0.000588220 -0.012223715 16 6 0.015671377 0.000620663 -0.012249690 17 6 0.002935058 -0.000031143 0.001136036 18 1 0.000432443 -0.000002597 0.000947294 19 1 -0.000573329 -0.000003260 0.000002700 20 8 0.010302406 -0.000098383 -0.005983167 21 8 0.010331723 0.000038376 -0.006075950 22 1 0.000973508 -0.000103555 -0.000711519 23 1 0.000972514 0.000105767 -0.000713441 ------------------------------------------------------------------- Cartesian Forces: Max 0.015671726 RMS 0.005294764 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000735 at pt 45 Maximum DWI gradient std dev = 0.000991818 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 4.94669 # 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 10061000 -2.083689 -0.689644 -0.671375 2 6 10061000 -2.081636 0.700639 -0.667117 3 6 10061000 -1.373688 1.423651 0.288495 4 6 10061003 -0.796039 0.772944 1.517884 5 6 10061003 -0.797204 -0.778812 1.512846 6 6 10061000 -1.379376 -1.420682 0.280800 7 1 10011000 -2.568449 -1.212864 -1.485534 8 1 10011000 -2.564539 1.230219 -1.478256 9 1 10011000 -1.286198 2.497257 0.177240 10 1 10011000 0.217712 1.166019 1.718898 11 1 10011000 0.216570 -1.174451 1.708509 12 1 10011000 -1.296414 -2.494042 0.163830 13 1 10011000 -1.410093 1.119044 2.375171 14 1 10011000 -1.409145 -1.129559 2.369756 15 6 10061000 0.924143 -0.681292 -1.196839 16 6 10061000 0.919562 0.671646 -1.199006 17 6 10061003 2.349992 0.002753 0.373274 18 1 10011000 3.434654 0.006749 0.135375 19 1 10011000 2.228841 0.003313 1.475443 20 8 10081000 1.740342 -1.163013 -0.194496 21 8 10081000 1.731254 1.162363 -0.197259 22 1 10011000 0.380739 -1.307344 -1.891810 23 1 10011000 0.372507 1.291685 -1.896477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390291 0.000000 3 C 2.427235 1.391808 0.000000 4 C 2.930881 2.536181 1.506152 0.000000 5 C 2.536498 2.931003 2.584997 1.551764 0.000000 6 C 1.391801 2.427286 2.844348 2.585082 1.506274 7 H 1.082407 2.137356 3.394973 4.013152 3.509416 8 H 2.137323 1.082403 2.139381 3.509066 4.013274 9 H 3.393004 2.138573 1.082895 2.238490 3.571496 10 H 3.801755 3.346139 2.155222 1.105715 2.203379 11 H 3.345157 3.800172 3.360877 2.203193 1.105690 12 H 2.138509 3.393086 3.920437 3.571699 2.238542 13 H 3.606457 3.143493 2.109106 1.109859 2.172808 14 H 3.145952 3.608942 3.294204 2.172809 1.109860 15 C 3.053397 3.350380 3.452105 3.527542 3.211688 16 C 3.339314 3.048104 2.834989 3.214816 3.522109 17 C 4.607411 4.605300 3.986468 3.435235 3.437195 18 H 5.620313 5.617377 5.015098 4.516320 4.519198 19 H 4.866923 4.863850 4.050237 3.121543 3.125711 20 O 3.882616 4.278327 4.076922 3.621243 3.082493 21 O 4.267143 3.869378 3.153552 3.079054 3.617419 22 H 2.818584 3.405167 3.910253 4.163943 3.641233 23 H 3.385179 2.807753 2.800128 3.645882 4.156761 6 7 8 9 10 6 C 0.000000 7 H 2.139397 0.000000 8 H 3.395020 2.443097 0.000000 9 H 3.920414 4.263095 2.445445 0.000000 10 H 3.363011 4.867255 4.238730 2.531926 0.000000 11 H 2.155464 4.237891 4.865437 4.252592 2.340494 12 H 1.082898 2.445382 4.263181 4.991327 4.255216 13 H 3.292042 4.656676 4.024177 2.597253 1.755747 14 H 2.109354 4.026684 4.659472 4.239815 2.887899 15 C 2.834839 3.544590 3.987978 4.108147 3.523227 16 C 3.442786 3.974883 3.539625 3.176836 3.041572 17 C 3.992857 5.396662 5.393278 4.413939 2.776781 18 H 5.023305 6.336564 6.331745 5.337680 3.768311 19 H 4.058838 5.767189 5.762476 4.501176 2.335765 20 O 3.166219 4.498327 5.089951 4.764001 3.376962 21 O 4.071447 5.078268 4.483235 3.320724 2.441819 22 H 2.798407 2.978539 3.909592 4.640542 4.379648 23 H 3.894427 3.884696 2.967309 2.916335 3.620869 11 12 13 14 15 11 H 0.000000 12 H 2.533076 0.000000 13 H 2.889739 4.237610 0.000000 14 H 1.755623 2.596272 2.248610 0.000000 15 C 3.030662 3.173068 4.631319 4.285531 0.000000 16 C 3.515098 4.097493 4.289778 4.626367 1.352947 17 C 2.778516 4.424267 4.403627 4.404450 2.228502 18 H 3.771743 5.351427 5.452105 5.453993 2.924185 19 H 2.343221 4.514924 3.911036 3.913839 3.051559 20 O 2.437917 3.334955 4.662211 4.061499 1.379467 21 O 3.374451 4.760930 4.060459 4.658817 2.247143 22 H 3.606509 2.906329 5.225090 4.625606 1.081765 23 H 4.370591 4.621893 4.631894 5.218951 2.164817 16 17 18 19 20 16 C 0.000000 17 C 2.228365 0.000000 18 H 2.923755 1.110451 0.000000 19 H 3.051812 1.108808 1.802714 0.000000 20 O 2.246930 1.432846 2.085150 2.094671 0.000000 21 O 1.379545 1.432843 2.085104 2.094975 2.325395 22 H 2.164881 3.274893 3.893933 4.058534 2.179502 23 H 1.081751 3.274685 3.893100 4.059030 3.285309 21 22 23 21 O 0.000000 22 H 3.285551 0.000000 23 H 2.179510 2.599046 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7653229 0.9679398 0.9324050 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.4096160457 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0552839 ==== Energy= 5.528387711E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001776955 0.000339916 0.000631685 2 6 -0.001720017 -0.000325840 0.000551172 3 6 -0.012831546 -0.000120220 0.008009002 4 6 -0.008765329 -0.000195950 0.005969770 5 6 -0.008748938 0.000200543 0.005976184 6 6 -0.012748975 0.000151650 0.008004028 7 1 0.000100651 0.000012403 -0.000084839 8 1 0.000108468 -0.000013197 -0.000094733 9 1 -0.002122424 0.000106533 0.001325990 10 1 -0.000519509 -0.000183397 -0.000350422 11 1 -0.000519810 0.000189355 -0.000347603 12 1 -0.002108395 -0.000102349 0.001320855 13 1 -0.000134076 0.000101913 0.000884455 14 1 -0.000136433 -0.000105136 0.000879232 15 6 0.013866917 -0.000415263 -0.010563469 16 6 0.013866786 0.000441213 -0.010580946 17 6 0.002713800 -0.000029436 0.000887895 18 1 0.000397913 -0.000002639 0.000895293 19 1 -0.000566583 -0.000003464 -0.000023000 20 8 0.009890435 -0.000072556 -0.005945795 21 8 0.009927141 0.000024007 -0.006021992 22 1 0.000914070 -0.000068298 -0.000661040 23 1 0.000912808 0.000070213 -0.000661721 ------------------------------------------------------------------- Cartesian Forces: Max 0.013866917 RMS 0.004801460 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000630 at pt 45 Maximum DWI gradient std dev = 0.001000524 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 5.16454 # 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 10061000 -2.085078 -0.689379 -0.670868 2 6 10061000 -2.082979 0.700382 -0.666672 3 6 10061000 -1.383958 1.423533 0.294912 4 6 10061003 -0.803205 0.772780 1.522696 5 6 10061003 -0.804356 -0.778641 1.517662 6 6 10061000 -1.389581 -1.420539 0.287211 7 1 10011000 -2.567561 -1.212780 -1.486279 8 1 10011000 -2.563575 1.230124 -1.479093 9 1 10011000 -1.306111 2.498422 0.189688 10 1 10011000 0.212665 1.164331 1.715798 11 1 10011000 0.211523 -1.172702 1.705429 12 1 10011000 -1.316194 -2.495165 0.176230 13 1 10011000 -1.411776 1.119988 2.383549 14 1 10011000 -1.410845 -1.130532 2.378084 15 6 10061000 0.935116 -0.681591 -1.205111 16 6 10061000 0.930535 0.671964 -1.207289 17 6 10061003 2.352196 0.002729 0.373923 18 1 10011000 3.438594 0.006723 0.144049 19 1 10011000 2.223228 0.003278 1.475196 20 8 10081000 1.746458 -1.163058 -0.198217 21 8 10081000 1.737395 1.162379 -0.201024 22 1 10011000 0.389598 -1.307902 -1.898163 23 1 10011000 0.381352 1.292261 -1.902832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389769 0.000000 3 C 2.426664 1.391482 0.000000 4 C 2.931353 2.537005 1.506058 0.000000 5 C 2.537298 2.931502 2.584692 1.551429 0.000000 6 C 1.391484 2.426726 2.844089 2.584746 1.506165 7 H 1.082420 2.136999 3.394658 4.013643 3.510132 8 H 2.136979 1.082417 2.139158 3.509816 4.013793 9 H 3.392554 2.137715 1.082829 2.237782 3.571333 10 H 3.796319 3.340867 2.152977 1.105710 2.201984 11 H 3.339876 3.794740 3.357911 2.201810 1.105690 12 H 2.137667 3.392634 3.921081 3.571497 2.237828 13 H 3.613393 3.151259 2.110763 1.109945 2.173364 14 H 3.153619 3.615875 3.295995 2.173364 1.109947 15 C 3.067091 3.362835 3.472711 3.546532 3.232440 16 C 3.351854 3.061754 2.859780 3.235558 3.541110 17 C 4.610857 4.608724 3.997972 3.445173 3.447100 18 H 5.626686 5.623717 5.028630 4.525524 4.528380 19 H 4.862804 4.859729 4.052405 3.123089 3.127213 20 O 3.889529 4.284442 4.090615 3.634528 3.098171 21 O 4.273296 3.876277 3.171277 3.094778 3.630693 22 H 2.830697 3.415173 3.926298 4.177834 3.656980 23 H 3.395277 2.819812 2.821990 3.661595 4.170649 6 7 8 9 10 6 C 0.000000 7 H 2.139174 0.000000 8 H 3.394718 2.442918 0.000000 9 H 3.921063 4.262997 2.444305 0.000000 10 H 3.360001 4.861441 4.233104 2.532882 0.000000 11 H 2.153207 4.232247 4.859622 4.251804 2.337057 12 H 1.082831 2.444252 4.263078 4.993616 4.254362 13 H 3.293844 4.664034 4.032217 2.593120 1.756892 14 H 2.110997 4.034607 4.666830 4.239028 2.888046 15 C 2.859595 3.553866 3.996319 4.132922 3.530024 16 C 3.463385 3.983312 3.548835 3.207815 3.049950 17 C 4.004261 5.398317 5.394903 4.432340 2.779846 18 H 5.036749 6.341849 6.336981 5.359372 3.770552 19 H 4.060905 5.762012 5.757296 4.509379 2.334158 20 O 3.183814 4.502481 5.093559 4.782790 3.381229 21 O 4.085072 5.081919 4.487359 3.346729 2.449287 22 H 2.820287 2.987221 3.916431 4.660757 4.382232 23 H 3.910470 3.891637 2.975906 2.946353 3.624817 11 12 13 14 15 11 H 0.000000 12 H 2.534024 0.000000 13 H 2.889875 4.236829 0.000000 14 H 1.756793 2.592170 2.250527 0.000000 15 C 3.039082 3.203990 4.651029 4.306317 0.000000 16 C 3.521889 4.122211 4.310599 4.646069 1.353565 17 C 2.781552 4.442482 4.410709 4.411511 2.229295 18 H 3.773981 5.372940 5.457179 5.459059 2.925988 19 H 2.341558 4.522946 3.909654 3.912444 3.051610 20 O 2.445401 3.360737 4.674639 4.075162 1.379826 21 O 3.378676 4.779577 4.074198 4.671258 2.247680 22 H 3.610521 2.936397 5.241436 4.643204 1.081747 23 H 4.373149 4.642064 4.649521 5.235278 2.165539 16 17 18 19 20 16 C 0.000000 17 C 2.229176 0.000000 18 H 2.925580 1.110458 0.000000 19 H 3.051872 1.108800 1.802521 0.000000 20 O 2.247501 1.432942 2.085391 2.094746 0.000000 21 O 1.379890 1.432945 2.085352 2.095056 2.325456 22 H 2.165593 3.275961 3.898107 4.057209 2.179877 23 H 1.081734 3.275779 3.897313 4.057715 3.286002 21 22 23 21 O 0.000000 22 H 3.286202 0.000000 23 H 2.179878 2.600180 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7606212 0.9613519 0.9275944 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.2622544789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0527957 ==== Energy= 5.279574605E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001530934 0.000271756 0.000584914 2 6 -0.001478541 -0.000265988 0.000516636 3 6 -0.011626724 -0.000102013 0.007250880 4 6 -0.008243789 -0.000178809 0.005487688 5 6 -0.008225891 0.000189891 0.005489352 6 6 -0.011552000 0.000130726 0.007243292 7 1 0.000080363 0.000006733 -0.000063763 8 1 0.000087473 -0.000008207 -0.000072328 9 1 -0.001861162 0.000077694 0.001163485 10 1 -0.000510068 -0.000160100 -0.000270462 11 1 -0.000509747 0.000166242 -0.000268838 12 1 -0.001848474 -0.000074156 0.001159189 13 1 -0.000189531 0.000082938 0.000776182 14 1 -0.000190709 -0.000085608 0.000771638 15 6 0.012277022 -0.000290351 -0.009140308 16 6 0.012277073 0.000311298 -0.009150837 17 6 0.002539834 -0.000027776 0.000662353 18 1 0.000366362 -0.000002619 0.000838137 19 1 -0.000548013 -0.000003510 -0.000045773 20 8 0.009469254 -0.000065387 -0.005823315 21 8 0.009510735 0.000025491 -0.005885631 22 1 0.000854456 -0.000043960 -0.000611413 23 1 0.000853010 0.000045715 -0.000611077 ------------------------------------------------------------------- Cartesian Forces: Max 0.012277073 RMS 0.004364498 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000542 at pt 45 Maximum DWI gradient std dev = 0.001003809 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 5.38239 # 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 10061000 -2.086411 -0.689145 -0.670342 2 6 10061000 -2.084265 0.700150 -0.666204 3 6 10061000 -1.394243 1.423433 0.301324 4 6 10061003 -0.810642 0.772621 1.527579 5 6 10061003 -0.811774 -0.778470 1.522544 6 6 10061000 -1.399799 -1.420414 0.293615 7 1 10011000 -2.566718 -1.212733 -1.486931 8 1 10011000 -2.562658 1.230059 -1.479833 9 1 10011000 -1.325378 2.499411 0.201724 10 1 10011000 0.207215 1.162713 1.713181 11 1 10011000 0.206080 -1.171016 1.702823 12 1 10011000 -1.335329 -2.496115 0.188221 13 1 10011000 -1.414160 1.120840 2.391679 14 1 10011000 -1.413236 -1.131411 2.386166 15 6 10061000 0.945848 -0.681824 -1.213020 16 6 10061000 0.941267 0.672215 -1.215204 17 6 10061003 2.354488 0.002704 0.374439 18 1 10011000 3.442628 0.006695 0.152967 19 1 10011000 2.217291 0.003240 1.474705 20 8 10081000 1.752912 -1.163105 -0.202216 21 8 10081000 1.743878 1.162401 -0.205062 22 1 10011000 0.398722 -1.308292 -1.904632 23 1 10011000 0.390459 1.292669 -1.909293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389303 0.000000 3 C 2.426152 1.391179 0.000000 4 C 2.931757 2.537726 1.505937 0.000000 5 C 2.537997 2.931923 2.584380 1.551099 0.000000 6 C 1.391188 2.426219 2.843862 2.584410 1.506032 7 H 1.082431 2.136696 3.394395 4.014063 3.510748 8 H 2.136686 1.082430 2.138950 3.510461 4.014231 9 H 3.392132 2.136949 1.082771 2.237108 3.571114 10 H 3.790947 3.335614 2.150809 1.105736 2.200653 11 H 3.334610 3.789358 3.355055 2.200490 1.105722 12 H 2.136912 3.392205 3.921621 3.571247 2.237148 13 H 3.619936 3.158587 2.112237 1.110027 2.173854 14 H 3.160855 3.622411 3.297598 2.173851 1.110030 15 C 3.080445 3.374973 3.493045 3.565325 3.252981 16 C 3.364076 3.075065 2.884232 3.256091 3.559903 17 C 4.614304 4.612147 4.009588 3.455510 3.457397 18 H 5.633142 5.630139 5.042268 4.535030 4.537858 19 H 4.858238 4.855159 4.054251 3.124599 3.128673 20 O 3.896688 4.290796 4.104669 3.648428 3.114539 21 O 4.279699 3.883428 3.189415 3.111197 3.644580 22 H 2.843009 3.425313 3.942497 4.191996 3.673085 23 H 3.405506 2.832068 2.844132 3.677660 4.184793 6 7 8 9 10 6 C 0.000000 7 H 2.138966 0.000000 8 H 3.394461 2.442805 0.000000 9 H 3.921608 4.262920 2.443307 0.000000 10 H 3.357113 4.855735 4.227537 2.533792 0.000000 11 H 2.151026 4.226663 4.853902 4.250964 2.333752 12 H 1.082773 2.443261 4.262993 4.995554 4.253465 13 H 3.295459 4.670928 4.039750 2.589256 1.758116 14 H 2.112457 4.042031 4.673720 4.238205 2.888214 15 C 2.884011 3.563005 4.004509 4.156948 3.537024 16 C 3.483708 3.991594 3.557907 3.237902 3.058571 17 C 4.015777 5.400023 5.396577 4.450257 2.783636 18 H 5.050298 6.347322 6.342405 5.380510 3.773399 19 H 4.062648 5.756442 5.751721 4.516842 2.332736 20 O 3.201818 4.506901 5.097419 4.801360 3.386348 21 O 4.099063 5.085832 4.491756 3.372448 2.457842 22 H 2.842453 2.996238 3.923448 4.680583 4.385329 23 H 3.926659 3.898759 2.984838 2.976023 3.629433 11 12 13 14 15 11 H 0.000000 12 H 2.534926 0.000000 13 H 2.890035 4.236012 0.000000 14 H 1.758042 2.588329 2.252258 0.000000 15 C 3.047738 3.234022 4.670448 4.326840 0.000000 16 C 3.528864 4.146180 4.331156 4.665471 1.354048 17 C 2.785297 4.460215 4.418393 4.419164 2.229993 18 H 3.776810 5.393901 5.462741 5.464602 2.928120 19 H 2.340061 4.530224 3.908620 3.911384 3.051188 20 O 2.453961 3.386235 4.687754 4.089647 1.380112 21 O 3.383738 4.798013 4.088765 4.684379 2.248109 22 H 3.615203 2.966124 5.257900 4.661054 1.081728 23 H 4.376200 4.661845 4.667391 5.251710 2.166074 16 17 18 19 20 16 C 0.000000 17 C 2.229889 0.000000 18 H 2.927732 1.110457 0.000000 19 H 3.051456 1.108788 1.802346 0.000000 20 O 2.247957 1.433016 2.085600 2.094773 0.000000 21 O 1.380165 1.433025 2.085567 2.095088 2.325525 22 H 2.166119 3.276872 3.902341 4.055519 2.180167 23 H 1.081717 3.276713 3.901587 4.056031 3.286520 21 22 23 21 O 0.000000 22 H 3.286686 0.000000 23 H 2.180164 2.600978 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561142 0.9547623 0.9227092 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.1160098561 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0505424 ==== Energy= 5.054235337E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001341525 0.000212675 0.000558710 2 6 -0.001294649 -0.000212571 0.000501291 3 6 -0.010553825 -0.000069792 0.006558732 4 6 -0.007741770 -0.000151283 0.005040210 5 6 -0.007721894 0.000167402 0.005038113 6 6 -0.010486318 0.000095147 0.006549932 7 1 0.000074270 0.000003906 -0.000053561 8 1 0.000080615 -0.000005741 -0.000060910 9 1 -0.001629912 0.000057049 0.001016597 10 1 -0.000496794 -0.000138548 -0.000203335 11 1 -0.000495900 0.000144851 -0.000202692 12 1 -0.001618565 -0.000054121 0.001013113 13 1 -0.000230472 0.000068062 0.000683113 14 1 -0.000230505 -0.000070262 0.000679204 15 6 0.010878745 -0.000202711 -0.007922402 16 6 0.010878898 0.000219898 -0.007927443 17 6 0.002406790 -0.000026219 0.000458924 18 1 0.000337796 -0.000002570 0.000776878 19 1 -0.000519256 -0.000003453 -0.000065409 20 8 0.009035935 -0.000067914 -0.005632143 21 8 0.009080132 0.000034514 -0.005682832 22 1 0.000794877 -0.000027818 -0.000562602 23 1 0.000793324 0.000029497 -0.000561487 ------------------------------------------------------------------- Cartesian Forces: Max 0.010878898 RMS 0.003974981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000468 at pt 45 Maximum DWI gradient std dev = 0.001005805 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 5.60025 # 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 10061000 -2.087710 -0.688941 -0.669783 2 6 10061000 -2.085520 0.699945 -0.665699 3 6 10061000 -1.404539 1.423360 0.307715 4 6 10061003 -0.818334 0.772476 1.532521 5 6 10061003 -0.819445 -0.778306 1.527483 6 6 10061000 -1.410029 -1.420317 0.299997 7 1 10011000 -2.565808 -1.212703 -1.487569 8 1 10011000 -2.561675 1.230007 -1.480554 9 1 10011000 -1.343972 2.500255 0.213299 10 1 10011000 0.201383 1.161174 1.711037 11 1 10011000 0.200263 -1.169398 1.700681 12 1 10011000 -1.353794 -2.496923 0.199758 13 1 10011000 -1.417206 1.121616 2.399576 14 1 10011000 -1.416275 -1.132212 2.394019 15 6 10061000 0.956336 -0.682006 -1.220583 16 6 10061000 0.951755 0.672413 -1.222770 17 6 10061003 2.356895 0.002678 0.374809 18 1 10011000 3.446759 0.006664 0.162028 19 1 10011000 2.211149 0.003198 1.473961 20 8 10081000 1.759686 -1.163160 -0.206456 21 8 10081000 1.750687 1.162433 -0.209337 22 1 10011000 0.408055 -1.308558 -1.911174 23 1 10011000 0.399773 1.292956 -1.915818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388894 0.000000 3 C 2.425704 1.390900 0.000000 4 C 2.932098 2.538345 1.505800 0.000000 5 C 2.538593 2.932272 2.584086 1.550791 0.000000 6 C 1.390911 2.425771 2.843692 2.584097 1.505884 7 H 1.082441 2.136438 3.394174 4.014417 3.511270 8 H 2.136435 1.082440 2.138751 3.511010 4.014594 9 H 3.391748 2.136271 1.082722 2.236484 3.570878 10 H 3.785654 3.330395 2.148729 1.105792 2.199401 11 H 3.329378 3.784046 3.352333 2.199249 1.105783 12 H 2.136242 3.391814 3.922097 3.570986 2.236520 13 H 3.626108 3.165496 2.113550 1.110104 2.174298 14 H 3.167680 3.628576 3.299052 2.174293 1.110108 15 C 3.093484 3.386823 3.513116 3.583929 3.273307 16 C 3.376008 3.088063 2.908338 3.276409 3.578495 17 C 4.617794 4.615614 4.021345 3.466260 3.468101 18 H 5.639692 5.636655 5.056020 4.544858 4.547652 19 H 4.853337 4.850254 4.055882 3.126177 3.130194 20 O 3.904102 4.297404 4.119075 3.662911 3.131545 21 O 4.286361 3.890842 3.207940 3.128259 3.659043 22 H 2.855490 3.435580 3.958831 4.206396 3.689483 23 H 3.415859 2.844493 2.866470 3.694012 4.199159 6 7 8 9 10 6 C 0.000000 7 H 2.138766 0.000000 8 H 3.394240 2.442724 0.000000 9 H 3.922087 4.262851 2.442431 0.000000 10 H 3.354367 4.850125 4.222023 2.534656 0.000000 11 H 2.148934 4.221132 4.848268 4.250097 2.330595 12 H 1.082724 2.442390 4.262913 4.997206 4.252553 13 H 3.296924 4.677417 4.046847 2.585695 1.759398 14 H 2.113757 4.049028 4.680206 4.237403 2.888408 15 C 2.908084 3.571893 4.012453 4.180218 3.544243 16 C 3.503765 3.999629 3.566729 3.267058 3.067437 17 C 4.027434 5.401722 5.398244 4.467705 2.788162 18 H 5.063961 6.352872 6.347907 5.401086 3.776875 19 H 4.064175 5.750512 5.745786 4.523654 2.331580 20 O 3.220205 4.511497 5.101445 4.819700 3.392287 21 O 4.113411 5.089919 4.496335 3.397839 2.467424 22 H 2.864821 3.005410 3.930527 4.700005 4.388929 23 H 3.942977 3.905944 2.993926 3.005223 3.634667 11 12 13 14 15 11 H 0.000000 12 H 2.535781 0.000000 13 H 2.890226 4.235215 0.000000 14 H 1.759345 2.584786 2.253835 0.000000 15 C 3.056629 3.263126 4.689595 4.347104 0.000000 16 C 3.536040 4.169393 4.351455 4.684592 1.354428 17 C 2.789759 4.477483 4.426685 4.427413 2.230612 18 H 3.780253 5.414303 5.468811 5.470641 2.930544 19 H 2.338813 4.536851 3.908015 3.910737 3.050348 20 O 2.463536 3.411406 4.701516 4.104894 1.380339 21 O 3.389605 4.816228 4.104101 4.698138 2.248458 22 H 3.620503 2.995390 5.274457 4.679099 1.081710 23 H 4.379733 4.681222 4.685446 5.268222 2.166469 16 17 18 19 20 16 C 0.000000 17 C 2.230520 0.000000 18 H 2.930176 1.110449 0.000000 19 H 3.050619 1.108773 1.802196 0.000000 20 O 2.248328 1.433075 2.085781 2.094758 0.000000 21 O 1.380384 1.433089 2.085754 2.095075 2.325612 22 H 2.166507 3.277657 3.906622 4.053516 2.180393 23 H 1.081699 3.277517 3.905908 4.054030 3.286912 21 22 23 21 O 0.000000 22 H 3.287051 0.000000 23 H 2.180386 2.601530 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7517888 0.9481743 0.9177481 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.9706435336 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0484981 ==== Energy= 4.849807428E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001197384 0.000163404 0.000543840 2 6 -0.001156568 -0.000167026 0.000495927 3 6 -0.009590989 -0.000036746 0.005925892 4 6 -0.007260046 -0.000121431 0.004626085 5 6 -0.007238000 0.000141150 0.004621183 6 6 -0.009530124 0.000058752 0.005917024 7 1 0.000076147 0.000002699 -0.000049778 8 1 0.000081684 -0.000004699 -0.000056029 9 1 -0.001426548 0.000042251 0.000885632 10 1 -0.000480470 -0.000119621 -0.000147526 11 1 -0.000479064 0.000126021 -0.000147697 12 1 -0.001416489 -0.000039853 0.000882903 13 1 -0.000259215 0.000056558 0.000602899 14 1 -0.000258167 -0.000058392 0.000599583 15 6 0.009651590 -0.000142078 -0.006880206 16 6 0.009651800 0.000156497 -0.006881039 17 6 0.002307077 -0.000024766 0.000275707 18 1 0.000312095 -0.000002508 0.000712522 19 1 -0.000482352 -0.000003325 -0.000081919 20 8 0.008589853 -0.000073378 -0.005388070 21 8 0.008635182 0.000044835 -0.005429001 22 1 0.000735787 -0.000017395 -0.000514803 23 1 0.000734201 0.000019050 -0.000513129 ------------------------------------------------------------------- Cartesian Forces: Max 0.009651800 RMS 0.003625555 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000406 at pt 45 Maximum DWI gradient std dev = 0.001010633 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 5.81811 # 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 10061000 -2.089000 -0.688767 -0.669181 2 6 10061000 -2.086767 0.699765 -0.665147 3 6 10061000 -1.414841 1.423318 0.314069 4 6 10061003 -0.826269 0.772350 1.537513 5 6 10061003 -0.827354 -0.778157 1.532468 6 6 10061000 -1.420266 -1.420252 0.306341 7 1 10011000 -2.564756 -1.212681 -1.488245 8 1 10011000 -2.560555 1.229958 -1.481307 9 1 10011000 -1.361888 2.500979 0.224392 10 1 10011000 0.195194 1.159710 1.709352 11 1 10011000 0.194096 -1.167849 1.698988 12 1 10011000 -1.371584 -2.497614 0.210817 13 1 10011000 -1.420871 1.122330 2.407257 14 1 10011000 -1.419919 -1.132949 2.401659 15 6 10061000 0.966587 -0.682149 -1.227820 16 6 10061000 0.962007 0.672571 -1.230007 17 6 10061003 2.359446 0.002650 0.375020 18 1 10011000 3.450994 0.006632 0.171122 19 1 10011000 2.204922 0.003155 1.472955 20 8 10081000 1.766760 -1.163226 -0.210899 21 8 10081000 1.757800 1.162475 -0.213812 22 1 10011000 0.417542 -1.308735 -1.917745 23 1 10011000 0.409239 1.293156 -1.922364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388540 0.000000 3 C 2.425320 1.390640 0.000000 4 C 2.932379 2.538865 1.505653 0.000000 5 C 2.539094 2.932556 2.583820 1.550515 0.000000 6 C 1.390654 2.425384 2.843586 2.583819 1.505728 7 H 1.082449 2.136215 3.393985 4.014710 3.511706 8 H 2.136216 1.082449 2.138557 3.511470 4.014891 9 H 3.391408 2.135674 1.082682 2.235919 3.570647 10 H 3.780453 3.325229 2.146745 1.105877 2.198231 11 H 3.324195 3.778817 3.349750 2.198088 1.105871 12 H 2.135652 3.391465 3.922530 3.570736 2.235952 13 H 3.631934 3.172010 2.114726 1.110177 2.174711 14 H 3.174118 3.634395 3.300387 2.174703 1.110181 15 C 3.106241 3.398420 3.532932 3.602356 3.293423 16 C 3.387685 3.100779 2.932097 3.296521 3.596900 17 C 4.621373 4.619170 4.033268 3.477443 3.479230 18 H 5.646346 5.643278 5.069890 4.555033 4.557787 19 H 4.848223 4.845137 4.057409 3.127931 3.131883 20 O 3.911779 4.304271 4.133810 3.677934 3.149133 21 O 4.293288 3.898525 3.226816 3.145909 3.674040 22 H 2.868105 3.445960 3.975265 4.220994 3.706110 23 H 3.426322 2.857053 2.888917 3.710588 4.213711 6 7 8 9 10 6 C 0.000000 7 H 2.138570 0.000000 8 H 3.394047 2.442653 0.000000 9 H 3.922522 4.262780 2.441661 0.000000 10 H 3.351769 4.844604 4.216562 2.535471 0.000000 11 H 2.146937 4.215653 4.842712 4.249214 2.327582 12 H 1.082684 2.441623 4.262831 4.998622 4.251637 13 H 3.298268 4.683555 4.053566 2.582451 1.760720 14 H 2.114923 4.055658 4.686342 4.236661 2.888626 15 C 2.931811 3.580457 4.020091 4.202739 3.551686 16 C 3.523563 4.007359 3.575230 3.295275 3.076546 17 C 4.039257 5.403384 5.399874 4.484714 2.793424 18 H 5.077741 6.358418 6.353406 5.421110 3.781002 19 H 4.065596 5.744284 5.739554 4.529919 2.330775 20 O 3.238941 4.516203 5.105577 4.837801 3.399002 21 O 4.128092 5.094118 4.501031 3.422874 2.477964 22 H 2.887306 3.014598 3.937576 4.719009 4.393005 23 H 3.959393 3.913097 3.003032 3.033857 3.640465 11 12 13 14 15 11 H 0.000000 12 H 2.536589 0.000000 13 H 2.890447 4.234475 0.000000 14 H 1.760684 2.581557 2.255286 0.000000 15 C 3.065755 3.291297 4.708491 4.367121 0.000000 16 C 3.543423 4.191861 4.371508 4.703452 1.354729 17 C 2.794942 4.494316 4.435591 4.436265 2.231166 18 H 3.784331 5.434159 5.475413 5.477201 2.933212 19 H 2.337897 4.542933 3.907921 3.910587 3.049148 20 O 2.474058 3.436225 4.715878 4.120837 1.380522 21 O 3.396231 4.834212 4.120141 4.712489 2.248748 22 H 3.626367 3.024100 5.291076 4.697277 1.081692 23 H 4.383722 4.700184 4.703626 5.284787 2.166761 16 17 18 19 20 16 C 0.000000 17 C 2.231085 0.000000 18 H 2.932864 1.110435 0.000000 19 H 3.049420 1.108756 1.802076 0.000000 20 O 2.248635 1.433124 2.085941 2.094707 0.000000 21 O 1.380559 1.433142 2.085919 2.095024 2.325720 22 H 2.166795 3.278337 3.910931 4.051251 2.180570 23 H 1.081682 3.278214 3.910256 4.051762 3.287215 21 22 23 21 O 0.000000 22 H 3.287333 0.000000 23 H 2.180560 2.601908 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7476378 0.9415901 0.9127117 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.8259856063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0466410 ==== Energy= 4.664096770E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088528 0.000123611 0.000533784 2 6 -0.001053929 -0.000129556 0.000494067 3 6 -0.008720932 -0.000009847 0.005346793 4 6 -0.006798662 -0.000094075 0.004243650 5 6 -0.006774511 0.000116096 0.004236790 6 6 -0.008666178 0.000028834 0.005338714 7 1 0.000081146 0.000002303 -0.000049038 8 1 0.000085862 -0.000004352 -0.000054313 9 1 -0.001248629 0.000031520 0.000770129 10 1 -0.000461867 -0.000103510 -0.000101296 11 1 -0.000460018 0.000109922 -0.000102146 12 1 -0.001239763 -0.000029555 0.000768080 13 1 -0.000278124 0.000047605 0.000533427 14 1 -0.000276090 -0.000049173 0.000530661 15 6 0.008576579 -0.000100201 -0.005987443 16 6 0.008576856 0.000112613 -0.005985143 17 6 0.002233053 -0.000023393 0.000110733 18 1 0.000289095 -0.000002440 0.000646177 19 1 -0.000439472 -0.000003149 -0.000095409 20 8 0.008132420 -0.000077575 -0.005105416 21 8 0.008177692 0.000052665 -0.005138143 22 1 0.000677776 -0.000010769 -0.000468352 23 1 0.000676223 0.000012427 -0.000466306 ------------------------------------------------------------------- Cartesian Forces: Max 0.008720932 RMS 0.003310177 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000354 at pt 45 Maximum DWI gradient std dev = 0.001021263 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 6.03597 # 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 10061000 -2.090300 -0.688619 -0.668531 2 6 10061000 -2.088029 0.699608 -0.664543 3 6 10061000 -1.425141 1.423304 0.320370 4 6 10061003 -0.834435 0.772243 1.542548 5 6 10061003 -0.835489 -0.778021 1.537494 6 6 10061000 -1.430502 -1.420217 0.312633 7 1 10011000 -2.563526 -1.212661 -1.488988 8 1 10011000 -2.559261 1.229908 -1.482122 9 1 10011000 -1.379138 2.501602 0.234995 10 1 10011000 0.188669 1.158314 1.708116 11 1 10011000 0.187603 -1.166359 1.697734 12 1 10011000 -1.388713 -2.498207 0.221394 13 1 10011000 -1.425117 1.122995 2.414736 14 1 10011000 -1.424128 -1.133635 2.409100 15 6 10061000 0.976614 -0.682262 -1.234753 16 6 10061000 0.972035 0.672699 -1.236935 17 6 10061003 2.362173 0.002622 0.375057 18 1 10011000 3.455342 0.006597 0.180135 19 1 10011000 2.198737 0.003110 1.471685 20 8 10081000 1.774108 -1.163300 -0.215510 21 8 10081000 1.765189 1.162528 -0.218450 22 1 10011000 0.427130 -1.308851 -1.924300 23 1 10011000 0.418804 1.293296 -1.928887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388235 0.000000 3 C 2.424991 1.390399 0.000000 4 C 2.932608 2.539296 1.505500 0.000000 5 C 2.539506 2.932782 2.583585 1.550273 0.000000 6 C 1.390414 2.425051 2.843536 2.583576 1.505569 7 H 1.082456 2.136020 3.393819 4.014948 3.512067 8 H 2.136024 1.082457 2.138366 3.511852 4.015127 9 H 3.391110 2.135153 1.082650 2.235414 3.570432 10 H 3.775356 3.320132 2.144864 1.105986 2.197136 11 H 3.319080 3.773684 3.347302 2.197003 1.105984 12 H 2.135135 3.391158 3.922929 3.570506 2.235445 13 H 3.637438 3.178155 2.115787 1.110246 2.175104 14 H 3.180195 3.639894 3.301626 2.175092 1.110250 15 C 3.118752 3.409801 3.552498 3.620619 3.313343 16 C 3.399142 3.113254 2.955513 3.316438 3.615133 17 C 4.625085 4.622863 4.045377 3.489076 3.490803 18 H 5.653115 5.650018 5.083880 4.565585 4.568290 19 H 4.843021 4.839932 4.058937 3.129971 3.133851 20 O 3.919720 4.311399 4.148841 3.693452 3.167248 21 O 4.300479 3.906480 3.246004 3.164092 3.689525 22 H 2.880815 3.456432 3.991757 4.235744 3.722902 23 H 3.436872 2.869711 2.911390 3.727326 4.228404 6 7 8 9 10 6 C 0.000000 7 H 2.138378 0.000000 8 H 3.393877 2.442582 0.000000 9 H 3.922923 4.262703 2.440981 0.000000 10 H 3.349315 4.839171 4.211159 2.536242 0.000000 11 H 2.145044 4.210232 4.837235 4.248320 2.324697 12 H 1.082652 2.440947 4.262744 4.999837 4.250720 13 H 3.299514 4.689384 4.059953 2.579524 1.762063 14 H 2.115974 4.061966 4.692171 4.236001 2.888862 15 C 2.955197 3.588670 4.027406 4.224538 3.559361 16 C 3.543112 4.014761 3.583385 3.322571 3.085904 17 C 4.051266 5.405006 5.401468 4.501325 2.799426 18 H 5.091643 6.363909 6.358855 5.440612 3.785806 19 H 4.067018 5.737842 5.733110 4.535752 2.330401 20 O 3.257986 4.520980 5.109779 4.855659 3.406442 21 O 4.143074 5.098389 4.505805 3.447539 2.489395 22 H 2.909823 3.023702 3.944534 4.737585 4.397523 23 H 3.975864 3.920156 3.012057 3.061859 3.646775 11 12 13 14 15 11 H 0.000000 12 H 2.537355 0.000000 13 H 2.890692 4.233814 0.000000 14 H 1.762042 2.578638 2.256637 0.000000 15 C 3.075121 3.318553 4.727160 4.386909 0.000000 16 C 3.551021 4.213608 4.391333 4.722077 1.354970 17 C 2.800847 4.510754 4.445120 4.445727 2.231665 18 H 3.789070 5.453495 5.482578 5.484309 2.936073 19 H 2.337395 4.548583 3.908427 3.911021 3.047642 20 O 2.485459 3.460679 4.730791 4.137412 1.380670 21 O 3.403565 4.851963 4.136821 4.727381 2.248994 22 H 3.632741 3.052188 5.307723 4.715529 1.081675 23 H 4.388136 4.718720 4.721875 5.301370 2.166980 16 17 18 19 20 16 C 0.000000 17 C 2.231593 0.000000 18 H 2.935744 1.110418 0.000000 19 H 3.047912 1.108739 1.801990 0.000000 20 O 2.248894 1.433166 2.086082 2.094623 0.000000 21 O 1.380702 1.433186 2.086063 2.094938 2.325847 22 H 2.167010 3.278932 3.915241 4.048771 2.180711 23 H 1.081667 3.278823 3.914605 4.049275 3.287457 21 22 23 21 O 0.000000 22 H 3.287558 0.000000 23 H 2.180699 2.602165 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7436582 0.9350110 0.9076021 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.6819101425 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0449522 ==== Energy= 4.495219200E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001006654 0.000092289 0.000524587 2 6 -0.000978096 -0.000099560 0.000491833 3 6 -0.007929924 0.000008393 0.004816573 4 6 -0.006357265 -0.000071434 0.003890852 5 6 -0.006331277 0.000094665 0.003882738 6 6 -0.007880784 0.000008015 0.004809848 7 1 0.000085943 0.000002235 -0.000049049 8 1 0.000089858 -0.000004267 -0.000053471 9 1 -0.001093574 0.000023584 0.000669101 10 1 -0.000441665 -0.000090005 -0.000062981 11 1 -0.000439452 0.000096342 -0.000064398 12 1 -0.001085784 -0.000021965 0.000667643 13 1 -0.000289355 0.000040492 0.000472872 14 1 -0.000286454 -0.000041878 0.000470610 15 6 0.007635786 -0.000071077 -0.005221378 16 6 0.007636182 0.000082045 -0.005216821 17 6 0.002177576 -0.000022066 -0.000037325 18 1 0.000268612 -0.000002366 0.000579076 19 1 -0.000392738 -0.000002942 -0.000106016 20 8 0.007666624 -0.000078567 -0.004796710 21 8 0.007710976 0.000056397 -0.004822537 22 1 0.000621464 -0.000006583 -0.000423656 23 1 0.000620000 0.000008253 -0.000421391 ------------------------------------------------------------------- Cartesian Forces: Max 0.007929924 RMS 0.003023910 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000310 at pt 45 Maximum DWI gradient std dev = 0.001038875 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 6.25383 # 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 10061000 -2.091633 -0.688494 -0.667831 2 6 10061000 -2.089327 0.699473 -0.663884 3 6 10061000 -1.435431 1.423312 0.326604 4 6 10061003 -0.842820 0.772154 1.547620 5 6 10061003 -0.843838 -0.777900 1.542554 6 6 10061000 -1.440729 -1.420204 0.318859 7 1 10011000 -2.562116 -1.212639 -1.489806 8 1 10011000 -2.557793 1.229854 -1.483006 9 1 10011000 -1.395752 2.502137 0.245120 10 1 10011000 0.181828 1.156976 1.707317 11 1 10011000 0.180803 -1.164921 1.696907 12 1 10011000 -1.405209 -2.498715 0.231498 13 1 10011000 -1.429912 1.123617 2.422025 14 1 10011000 -1.428870 -1.134279 2.416357 15 6 10061000 0.986435 -0.682353 -1.241403 16 6 10061000 0.981857 0.672804 -1.243578 17 6 10061003 2.365103 0.002593 0.374908 18 1 10011000 3.459813 0.006560 0.188955 19 1 10011000 2.192712 0.003064 1.470147 20 8 10081000 1.781704 -1.163381 -0.220253 21 8 10081000 1.772829 1.162587 -0.223216 22 1 10011000 0.436770 -1.308924 -1.930799 23 1 10011000 0.428420 1.293396 -1.935348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387975 0.000000 3 C 2.424712 1.390176 0.000000 4 C 2.932788 2.539648 1.505348 0.000000 5 C 2.539840 2.932958 2.583379 1.550062 0.000000 6 C 1.390191 2.424766 2.843531 2.583366 1.505412 7 H 1.082462 2.135848 3.393670 4.015138 3.512362 8 H 2.135855 1.082463 2.138179 3.512167 4.015312 9 H 3.390849 2.134697 1.082625 2.234968 3.570236 10 H 3.770373 3.315124 2.143089 1.106118 2.196106 11 H 3.314051 3.768658 3.344979 2.195984 1.106119 12 H 2.134683 3.390889 3.923296 3.570300 2.234997 13 H 3.642641 3.183953 2.116751 1.110310 2.175481 14 H 3.185937 3.645096 3.302783 2.175464 1.110315 15 C 3.131059 3.421007 3.571821 3.638738 3.333084 16 C 3.410419 3.125528 2.978593 3.336181 3.633213 17 C 4.628974 4.626735 4.057688 3.501178 3.502837 18 H 5.660012 5.656891 5.097994 4.576544 4.579195 19 H 4.837853 4.834763 4.060569 3.132404 3.136206 20 O 3.927923 4.318786 4.164131 3.709419 3.185836 21 O 4.307929 3.914705 3.265458 3.182754 3.705453 22 H 2.893586 3.466972 4.008256 4.250603 3.739803 23 H 3.447486 2.882433 2.933811 3.744170 4.243196 6 7 8 9 10 6 C 0.000000 7 H 2.138191 0.000000 8 H 3.393723 2.442506 0.000000 9 H 3.923291 4.262620 2.440382 0.000000 10 H 3.346993 4.833829 4.205829 2.536973 0.000000 11 H 2.143257 4.204880 4.831842 4.247413 2.321921 12 H 1.082627 2.440351 4.262652 5.000879 4.249801 13 H 3.300674 4.694933 4.066038 2.576897 1.763414 14 H 2.116930 4.067984 4.697725 4.235432 2.889107 15 C 2.978249 3.596543 4.034410 4.245650 3.567278 16 C 3.562416 4.021848 3.591205 3.348985 3.095520 17 C 4.063477 5.406610 5.403047 4.517587 2.806172 18 H 5.105668 6.369326 6.364235 5.459631 3.791314 19 H 4.068544 5.731287 5.726555 4.541269 2.330540 20 O 3.277296 4.525810 5.114035 4.873276 3.414554 21 O 4.158318 5.102715 4.510641 3.471835 2.501654 22 H 2.932293 3.032665 3.951369 4.755727 4.402447 23 H 3.992342 3.927089 3.020947 3.089190 3.653549 11 12 13 14 15 11 H 0.000000 12 H 2.538083 0.000000 13 H 2.890952 4.233238 0.000000 14 H 1.763404 2.576015 2.257903 0.000000 15 C 3.084734 3.344933 4.745626 4.406489 0.000000 16 C 3.558843 4.234674 4.410953 4.740493 1.355166 17 C 2.807478 4.526848 4.455280 4.455808 2.232115 18 H 3.794495 5.472353 5.490340 5.491999 2.939068 19 H 2.337389 4.553920 3.909619 3.912125 3.045884 20 O 2.497676 3.484768 4.746206 4.154556 1.380793 21 O 3.411556 4.869479 4.154079 4.742765 2.249205 22 H 3.639574 3.079613 5.324362 4.733801 1.081661 23 H 4.392939 4.736827 4.740140 5.317938 2.167147 16 17 18 19 20 16 C 0.000000 17 C 2.232050 0.000000 18 H 2.938758 1.110398 0.000000 19 H 3.046149 1.108724 1.801947 0.000000 20 O 2.249116 1.433201 2.086208 2.094510 0.000000 21 O 1.380820 1.433222 2.086192 2.094821 2.325987 22 H 2.167173 3.279455 3.919521 4.046119 2.180825 23 H 1.081653 3.279359 3.918922 4.046613 3.287656 21 22 23 21 O 0.000000 22 H 3.287744 0.000000 23 H 2.180812 2.602338 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7398493 0.9284375 0.9024225 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.5383098673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0434155 ==== Energy= 4.341549288E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945127 0.000068106 0.000514353 2 6 -0.000922170 -0.000076015 0.000487430 3 6 -0.007207044 0.000018252 0.004330937 4 6 -0.005935308 -0.000053969 0.003565347 5 6 -0.005907888 0.000077542 0.003556532 6 6 -0.007163057 -0.000003994 0.004325864 7 1 0.000088601 0.000002245 -0.000048463 8 1 0.000091764 -0.000004220 -0.000052151 9 1 -0.000958777 0.000017582 0.000581231 10 1 -0.000420426 -0.000078714 -0.000031162 11 1 -0.000417929 0.000084896 -0.000033046 12 1 -0.000951940 -0.000016233 0.000580274 13 1 -0.000294708 0.000034687 0.000419715 14 1 -0.000291081 -0.000035951 0.000417908 15 6 0.006812331 -0.000050593 -0.004562630 16 6 0.006812917 0.000060517 -0.004556519 17 6 0.002134185 -0.000020759 -0.000168970 18 1 0.000250434 -0.000002286 0.000512535 19 1 -0.000344116 -0.000002715 -0.000113885 20 8 0.007196502 -0.000076039 -0.004472683 21 8 0.007239326 0.000055982 -0.004492724 22 1 0.000567421 -0.000003939 -0.000381128 23 1 0.000566090 0.000005619 -0.000378764 ------------------------------------------------------------------- Cartesian Forces: Max 0.007239326 RMS 0.002762767 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000273 at pt 45 Maximum DWI gradient std dev = 0.001062858 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 6.47170 # 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 10061000 -2.093017 -0.688389 -0.667078 2 6 10061000 -2.090681 0.699355 -0.663168 3 6 10061000 -1.445700 1.423333 0.332758 4 6 10061003 -0.851415 0.772078 1.552725 5 6 10061003 -0.852391 -0.777789 1.547646 6 6 10061000 -1.450935 -1.420205 0.325006 7 1 10011000 -2.560549 -1.212616 -1.490690 8 1 10011000 -2.556176 1.229797 -1.483949 9 1 10011000 -1.411766 2.502595 0.254786 10 1 10011000 0.174691 1.155686 1.706950 11 1 10011000 0.173714 -1.163523 1.696502 12 1 10011000 -1.421110 -2.499148 0.241150 13 1 10011000 -1.435231 1.124202 2.429132 14 1 10011000 -1.434119 -1.134886 2.423436 15 6 10061000 0.996072 -0.682426 -1.247794 16 6 10061000 0.991495 0.672891 -1.249958 17 6 10061003 2.368262 0.002563 0.374558 18 1 10011000 3.464421 0.006521 0.197474 19 1 10011000 2.186961 0.003018 1.468345 20 8 10081000 1.789519 -1.163465 -0.225095 21 8 10081000 1.780692 1.162650 -0.228078 22 1 10011000 0.446420 -1.308967 -1.937206 23 1 10011000 0.438048 1.293470 -1.941713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387751 0.000000 3 C 2.424471 1.389969 0.000000 4 C 2.932928 2.539932 1.505200 0.000000 5 C 2.540109 2.933090 2.583197 1.549876 0.000000 6 C 1.389984 2.424520 2.843554 2.583182 1.505258 7 H 1.082467 2.135696 3.393535 4.015286 3.512601 8 H 2.135704 1.082468 2.137999 3.512422 4.015453 9 H 3.390621 2.134300 1.082606 2.234575 3.570057 10 H 3.765518 3.310228 2.141426 1.106270 2.195132 11 H 3.309129 3.763754 3.342772 2.195020 1.106273 12 H 2.134288 3.390654 3.923628 3.570113 2.234603 13 H 3.647559 3.189425 2.117634 1.110370 2.175843 14 H 3.191361 3.650019 3.303869 2.175821 1.110375 15 C 3.143206 3.432077 3.590907 3.656733 3.352670 16 C 3.421556 3.137647 3.001345 3.355769 3.651161 17 C 4.633080 4.630828 4.070214 3.513766 3.515351 18 H 5.667051 5.663911 5.112235 4.587943 4.590531 19 H 4.832834 4.829747 4.062398 3.135331 3.139045 20 O 3.936386 4.326426 4.179637 3.725789 3.204847 21 O 4.315633 3.923197 3.285132 3.201842 3.721777 22 H 2.906387 3.477558 4.024714 4.265530 3.756762 23 H 3.458142 2.895190 2.956111 3.761072 4.258048 6 7 8 9 10 6 C 0.000000 7 H 2.138010 0.000000 8 H 3.393581 2.442426 0.000000 9 H 3.923624 4.262531 2.439854 0.000000 10 H 3.344794 4.828591 4.200591 2.537674 0.000000 11 H 2.141582 4.199619 4.826547 4.246494 2.319233 12 H 1.082607 2.439826 4.262555 5.001770 4.248878 13 H 3.301758 4.700220 4.071840 2.574548 1.764762 14 H 2.117804 4.073729 4.703020 4.234951 2.889350 15 C 3.000978 3.604116 4.041143 4.266121 3.575449 16 C 3.581485 4.028660 3.598731 3.374571 3.105409 17 C 4.075904 5.408233 5.404651 4.533555 2.813666 18 H 5.119819 6.374673 6.369551 5.478218 3.797555 19 H 4.070267 5.724727 5.719998 4.546586 2.331267 20 O 3.296828 4.530699 5.118348 4.890655 3.423293 21 O 4.173782 5.107097 4.515545 3.495769 2.514681 22 H 2.954647 3.041467 3.958074 4.773435 4.407747 23 H 4.008779 3.933887 3.029683 3.115831 3.660749 11 12 13 14 15 11 H 0.000000 12 H 2.538781 0.000000 13 H 2.891218 4.232746 0.000000 14 H 1.764761 2.573665 2.259096 0.000000 15 C 3.094609 3.370490 4.763919 4.425887 0.000000 16 C 3.566905 4.255102 4.430393 4.758727 1.355326 17 C 2.814841 4.542653 4.466084 4.466519 2.232519 18 H 3.800637 5.490783 5.498736 5.500310 2.942141 19 H 2.337955 4.559059 3.911577 3.913980 3.043922 20 O 2.510649 3.508500 4.762075 4.172214 1.380894 21 O 3.420156 4.886765 4.171858 4.758593 2.249389 22 H 3.646829 3.106354 5.340958 4.752045 1.081648 23 H 4.398101 4.754504 4.758373 5.334458 2.167274 16 17 18 19 20 16 C 0.000000 17 C 2.232461 0.000000 18 H 2.941849 1.110378 0.000000 19 H 3.044181 1.108711 1.801952 0.000000 20 O 2.249309 1.433230 2.086320 2.094369 0.000000 21 O 1.380917 1.433252 2.086306 2.094672 2.326134 22 H 2.167298 3.279915 3.923736 4.043336 2.180920 23 H 1.081640 3.279829 3.923174 4.043817 3.287823 21 22 23 21 O 0.000000 22 H 3.287901 0.000000 23 H 2.180906 2.602454 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7362117 0.9218694 0.8971758 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.3950793243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0420168 ==== Energy= 4.201675827E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898770 0.000049676 0.000502575 2 6 -0.000880793 -0.000057768 0.000480470 3 6 -0.006543642 0.000021426 0.003886120 4 6 -0.005532153 -0.000041154 0.003264676 5 6 -0.005503785 0.000064411 0.003255576 6 6 -0.006504384 -0.000008954 0.003882776 7 1 0.000088282 0.000002224 -0.000046667 8 1 0.000090771 -0.000004118 -0.000049733 9 1 -0.000841677 0.000012952 0.000505039 10 1 -0.000398598 -0.000069205 -0.000004715 11 1 -0.000395893 0.000075165 -0.000006974 12 1 -0.000835676 -0.000011815 0.000504494 13 1 -0.000295598 0.000029825 0.000372730 14 1 -0.000291395 -0.000031008 0.000371326 15 6 0.006090568 -0.000036010 -0.003994781 16 6 0.006091412 0.000045167 -0.003987678 17 6 0.002097140 -0.000019452 -0.000284046 18 1 0.000234303 -0.000002197 0.000447875 19 1 -0.000295359 -0.000002478 -0.000119168 20 8 0.006726639 -0.000070610 -0.004142385 21 8 0.006767529 0.000052243 -0.004157607 22 1 0.000516123 -0.000002263 -0.000341138 23 1 0.000514957 0.000003943 -0.000338764 ------------------------------------------------------------------- Cartesian Forces: Max 0.006767529 RMS 0.002523550 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000241 at pt 45 Maximum DWI gradient std dev = 0.001091369 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 6.68956 # 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 10061000 -2.094472 -0.688299 -0.666271 2 6 10061000 -2.092110 0.699252 -0.662394 3 6 10061000 -1.455935 1.423361 0.338821 4 6 10061003 -0.860208 0.772014 1.557860 5 6 10061003 -0.861137 -0.777687 1.552766 6 6 10061000 -1.461110 -1.420215 0.331064 7 1 10011000 -2.558868 -1.212592 -1.491618 8 1 10011000 -2.554453 1.229739 -1.484933 9 1 10011000 -1.427224 2.502984 0.264017 10 1 10011000 0.167272 1.154436 1.707014 11 1 10011000 0.166353 -1.162159 1.696518 12 1 10011000 -1.436458 -2.499514 0.250372 13 1 10011000 -1.441053 1.124754 2.436064 14 1 10011000 -1.439855 -1.135461 2.430344 15 6 10061000 1.005549 -0.682485 -1.253946 16 6 10061000 1.000973 0.672965 -1.256098 17 6 10061003 2.371675 0.002531 0.373999 18 1 10011000 3.469181 0.006480 0.205600 19 1 10011000 2.181583 0.002972 1.466284 20 8 10081000 1.797528 -1.163550 -0.230007 21 8 10081000 1.788749 1.162713 -0.233007 22 1 10011000 0.456047 -1.308989 -1.943494 23 1 10011000 0.447654 1.293525 -1.947954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387558 0.000000 3 C 2.424262 1.389779 0.000000 4 C 2.933033 2.540159 1.505058 0.000000 5 C 2.540321 2.933186 2.583034 1.549711 0.000000 6 C 1.389794 2.424306 2.843591 2.583017 1.505112 7 H 1.082472 2.135561 3.393408 4.015399 3.512792 8 H 2.135570 1.082473 2.137828 3.512629 4.015556 9 H 3.390419 2.133954 1.082592 2.234232 3.569893 10 H 3.760803 3.305464 2.139877 1.106440 2.194201 11 H 3.304337 3.758985 3.340670 2.194101 1.106444 12 H 2.133944 3.390446 3.923921 3.569942 2.234259 13 H 3.652205 3.194584 2.118446 1.110427 2.176189 14 H 3.196483 3.654673 3.304890 2.176162 1.110432 15 C 3.155237 3.443053 3.609764 3.674625 3.372123 16 C 3.432595 3.149656 3.023781 3.375228 3.669000 17 C 4.637442 4.635181 4.082963 3.526854 3.528358 18 H 5.674249 5.671093 5.126603 4.599811 4.602329 19 H 4.828073 4.824990 4.064506 3.138838 3.142460 20 O 3.945104 4.334313 4.195318 3.742518 3.224232 21 O 4.323583 3.931951 3.304981 3.221308 3.738454 22 H 2.919195 3.488173 4.041086 4.280489 3.773737 23 H 3.468824 2.907959 2.978229 3.777990 4.272926 6 7 8 9 10 6 C 0.000000 7 H 2.137838 0.000000 8 H 3.393449 2.442345 0.000000 9 H 3.923918 4.262438 2.439389 0.000000 10 H 3.342707 4.823475 4.195471 2.538354 0.000000 11 H 2.140021 4.194470 4.821368 4.245565 2.316619 12 H 1.082593 2.439365 4.262455 5.002525 4.247953 13 H 3.302770 4.705251 4.077364 2.572450 1.766098 14 H 2.118611 4.079207 4.708067 4.234550 2.889583 15 C 3.023393 3.611449 4.047661 4.286001 3.583890 16 C 3.600324 4.035252 3.606024 3.399391 3.115590 17 C 4.088555 5.409926 5.406329 4.549284 2.821915 18 H 5.134098 6.379973 6.374827 5.496428 3.804556 19 H 4.072271 5.718274 5.713551 4.551812 2.332653 20 O 3.316534 4.535664 5.122734 4.907805 3.432615 21 O 4.189424 5.111551 4.520532 3.519353 2.528426 22 H 2.976823 3.050114 3.964660 4.790715 4.413396 23 H 4.025132 3.940563 3.038272 3.141779 3.668345 11 12 13 14 15 11 H 0.000000 12 H 2.539460 0.000000 13 H 2.891479 4.232327 0.000000 14 H 1.766102 2.571562 2.260223 0.000000 15 C 3.104766 3.395286 4.782065 4.445130 0.000000 16 C 3.575222 4.274944 4.449681 4.776808 1.355459 17 C 2.822943 4.558222 4.477542 4.477872 2.232880 18 H 3.807522 5.508839 5.507803 5.509278 2.945238 19 H 2.339165 4.564110 3.914378 3.916664 3.041802 20 O 2.524328 3.531888 4.778355 4.190335 1.380980 21 O 3.429325 4.903828 4.190108 4.774822 2.249549 22 H 3.654472 3.132407 5.357482 4.770221 1.081636 23 H 4.403600 4.771757 4.776537 5.350903 2.167374 16 17 18 19 20 16 C 0.000000 17 C 2.232828 0.000000 18 H 2.944964 1.110357 0.000000 19 H 3.042054 1.108703 1.802011 0.000000 20 O 2.249477 1.433253 2.086420 2.094200 0.000000 21 O 1.381000 1.433275 2.086408 2.094494 2.326281 22 H 2.167395 3.280319 3.927854 4.040458 2.181000 23 H 1.081630 3.280242 3.927328 4.040923 3.287966 21 22 23 21 O 0.000000 22 H 3.288035 0.000000 23 H 2.180985 2.602532 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327452 0.9153069 0.8918654 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.2521089552 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0407436 ==== Energy= 4.074363928E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000863594 0.000035734 0.000489498 2 6 -0.000849866 -0.000043720 0.000471327 3 6 -0.005932906 0.000020042 0.003478864 4 6 -0.005147117 -0.000032056 0.002986443 5 6 -0.005118306 0.000054520 0.002977356 6 6 -0.005897992 -0.000009069 0.003477163 7 1 0.000084918 0.000002140 -0.000043547 8 1 0.000086827 -0.000003940 -0.000046095 9 1 -0.000739829 0.000009333 0.000439016 10 1 -0.000376523 -0.000061082 0.000017207 11 1 -0.000373683 0.000066768 0.000014660 12 1 -0.000734560 -0.000008367 0.000438801 13 1 -0.000293075 0.000025672 0.000330949 14 1 -0.000288448 -0.000026796 0.000329894 15 6 0.005456277 -0.000025516 -0.003503958 16 6 0.005457432 0.000034092 -0.003496308 17 6 0.002061454 -0.000018139 -0.000382057 18 1 0.000219919 -0.000002101 0.000386323 19 1 -0.000247972 -0.000002240 -0.000122042 20 8 0.006261734 -0.000063266 -0.003813308 21 8 0.006300438 0.000046323 -0.003824569 22 1 0.000467928 -0.000001197 -0.000303968 23 1 0.000466942 0.000002865 -0.000301650 ------------------------------------------------------------------- Cartesian Forces: Max 0.006300438 RMS 0.002303708 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000215 at pt 45 Maximum DWI gradient std dev = 0.001122136 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 6.90743 # 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 10061000 -2.096014 -0.688222 -0.665409 2 6 10061000 -2.093631 0.699161 -0.661563 3 6 10061000 -1.466123 1.423390 0.344780 4 6 10061003 -0.869192 0.771959 1.563020 5 6 10061003 -0.870069 -0.777592 1.557910 6 6 10061000 -1.471239 -1.420225 0.337022 7 1 10011000 -2.557127 -1.212570 -1.492565 8 1 10011000 -2.552676 1.229680 -1.485930 9 1 10011000 -1.442166 2.503312 0.272838 10 1 10011000 0.159586 1.153218 1.707507 11 1 10011000 0.158732 -1.160824 1.696953 12 1 10011000 -1.451295 -2.499821 0.259191 13 1 10011000 -1.447364 1.125274 2.442821 14 1 10011000 -1.446064 -1.136005 2.437084 15 6 10061000 1.014887 -0.682532 -1.259881 16 6 10061000 1.010314 0.673028 -1.262019 17 6 10061003 2.375359 0.002500 0.373223 18 1 10011000 3.474106 0.006437 0.213251 19 1 10011000 2.176664 0.002927 1.463972 20 8 10081000 1.805705 -1.163632 -0.234964 21 8 10081000 1.796977 1.162773 -0.237977 22 1 10011000 0.465625 -1.308997 -1.949640 23 1 10011000 0.457212 1.293568 -1.954051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387391 0.000000 3 C 2.424077 1.389604 0.000000 4 C 2.933107 2.540338 1.504924 0.000000 5 C 2.540487 2.933251 2.582883 1.549559 0.000000 6 C 1.389618 2.424116 2.843630 2.582867 1.504975 7 H 1.082476 2.135442 3.393290 4.015480 3.512943 8 H 2.135450 1.082476 2.137667 3.512794 4.015628 9 H 3.390238 2.133652 1.082581 2.233932 3.569739 10 H 3.756244 3.300855 2.138445 1.106625 2.193307 11 H 3.299695 3.754368 3.338665 2.193220 1.106630 12 H 2.133644 3.390260 3.924172 3.569784 2.233958 13 H 3.656585 3.199443 2.119198 1.110480 2.176519 14 H 3.201313 3.659069 3.305849 2.176487 1.110485 15 C 3.167197 3.453975 3.628397 3.692434 3.391466 16 C 3.443576 3.161598 3.045914 3.394580 3.686751 17 C 4.642093 4.639827 4.095940 3.540451 3.541868 18 H 5.681622 5.678455 5.141101 4.612172 4.614614 19 H 4.823663 4.820587 4.066965 3.143001 3.146524 20 O 3.954074 4.342442 4.211134 3.759565 3.243946 21 O 4.331773 3.940963 3.324959 3.241108 3.755444 22 H 2.931996 3.498804 4.057333 4.295450 3.790696 23 H 3.479519 2.920727 3.000116 3.794893 4.287802 6 7 8 9 10 6 C 0.000000 7 H 2.137677 0.000000 8 H 3.393325 2.442264 0.000000 9 H 3.924169 4.262343 2.438982 0.000000 10 H 3.340723 4.818501 4.190496 2.539023 0.000000 11 H 2.138576 4.189462 4.816325 4.244628 2.314066 12 H 1.082581 2.438960 4.262355 5.003160 4.247028 13 H 3.303714 4.710027 4.082610 2.570573 1.767415 14 H 2.119357 4.084417 4.712865 4.234218 2.889799 15 C 3.045507 3.618614 4.054031 4.305339 3.592620 16 C 3.618942 4.041691 3.613156 3.423505 3.126085 17 C 4.101436 5.411745 5.408138 4.564827 2.830922 18 H 5.148506 6.385261 6.380097 5.514315 3.812342 19 H 4.074625 5.712033 5.707320 4.557045 2.334755 20 O 3.336370 4.540733 5.127216 4.924734 3.442484 21 O 4.205203 5.116099 4.525632 3.542602 2.542843 22 H 2.998772 3.058634 3.971152 4.807575 4.419377 23 H 4.041363 3.947143 3.046743 3.167042 3.676315 11 12 13 14 15 11 H 0.000000 12 H 2.540130 0.000000 13 H 2.891731 4.231970 0.000000 14 H 1.767421 2.569676 2.261286 0.000000 15 C 3.115227 3.419382 4.800089 4.464244 0.000000 16 C 3.583814 4.294248 4.468842 4.794763 1.355569 17 C 2.831788 4.573608 4.489663 4.489877 2.233200 18 H 3.815177 5.526573 5.517576 5.518938 2.948314 19 H 2.341078 4.569171 3.918085 3.920238 3.039565 20 O 2.538668 3.554945 4.795006 4.208872 1.381052 21 O 3.439027 4.920675 4.208781 4.791414 2.249690 22 H 3.662483 3.157780 5.373911 4.788301 1.081626 23 H 4.409418 4.788595 4.794604 5.367248 2.167452 16 17 18 19 20 16 C 0.000000 17 C 2.233153 0.000000 18 H 2.948056 1.110338 0.000000 19 H 3.039808 1.108700 1.802130 0.000000 20 O 2.249624 1.433270 2.086510 2.094005 0.000000 21 O 1.381069 1.433292 2.086499 2.094287 2.326423 22 H 2.167471 3.280671 3.931848 4.037518 2.181068 23 H 1.081620 3.280603 3.931356 4.037964 3.288089 21 22 23 21 O 0.000000 22 H 3.288151 0.000000 23 H 2.181052 2.602583 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7294491 0.9087497 0.8864947 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.1092878469 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0395852 ==== Energy= 3.958523614E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000836514 0.000025221 0.000475622 2 6 -0.000826269 -0.000032928 0.000460628 3 6 -0.005369497 0.000016060 0.003106366 4 6 -0.004779497 -0.000025696 0.002728463 5 6 -0.004750728 0.000047034 0.002719591 6 6 -0.005338580 -0.000006375 0.003106118 7 1 0.000078909 0.000002002 -0.000039285 8 1 0.000080340 -0.000003698 -0.000041409 9 1 -0.000650970 0.000006494 0.000381723 10 1 -0.000354460 -0.000054016 0.000035229 11 1 -0.000351550 0.000059390 0.000032477 12 1 -0.000646347 -0.000005666 0.000381764 13 1 -0.000287896 0.000022082 0.000293618 14 1 -0.000282990 -0.000023159 0.000292861 15 6 0.004896814 -0.000017900 -0.003078450 16 6 0.004898308 0.000026012 -0.003070602 17 6 0.002022961 -0.000016819 -0.000462504 18 1 0.000206951 -0.000001997 0.000328928 19 1 -0.000203183 -0.000002008 -0.000122714 20 8 0.005806244 -0.000055000 -0.003491487 21 8 0.005842631 0.000039326 -0.003499553 22 1 0.000423062 -0.000000520 -0.000269797 23 1 0.000422261 0.000002160 -0.000267584 ------------------------------------------------------------------- Cartesian Forces: Max 0.005842631 RMS 0.002101196 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000193 at pt 45 Maximum DWI gradient std dev = 0.001153177 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 7.12530 # 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 10061000 -2.097662 -0.688157 -0.664488 2 6 10061000 -2.095261 0.699081 -0.660670 3 6 10061000 -1.476251 1.423415 0.350627 4 6 10061003 -0.878356 0.771909 1.568201 5 6 10061003 -0.879177 -0.777501 1.563073 6 6 10061000 -1.481309 -1.420232 0.342869 7 1 10011000 -2.555384 -1.212551 -1.493501 8 1 10011000 -2.550904 1.229623 -1.486912 9 1 10011000 -1.456631 2.503585 0.281274 10 1 10011000 0.151645 1.152029 1.708430 11 1 10011000 0.150864 -1.159513 1.697809 12 1 10011000 -1.465658 -2.500074 0.267629 13 1 10011000 -1.454153 1.125763 2.449406 14 1 10011000 -1.452735 -1.136520 2.443655 15 6 10061000 1.024112 -0.682570 -1.265620 16 6 10061000 1.019542 0.673082 -1.267742 17 6 10061003 2.379330 0.002467 0.372228 18 1 10011000 3.479210 0.006393 0.220369 19 1 10011000 2.172271 0.002882 1.461424 20 8 10081000 1.814027 -1.163710 -0.239944 21 8 10081000 1.805352 1.162829 -0.242967 22 1 10011000 0.475135 -1.308994 -1.955630 23 1 10011000 0.466706 1.293604 -1.959990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387245 0.000000 3 C 2.423911 1.389444 0.000000 4 C 2.933156 2.540478 1.504801 0.000000 5 C 2.540614 2.933290 2.582742 1.549419 0.000000 6 C 1.389457 2.423945 2.843662 2.582726 1.504848 7 H 1.082479 2.135335 3.393177 4.015535 3.513060 8 H 2.135343 1.082480 2.137518 3.512924 4.015674 9 H 3.390075 2.133388 1.082573 2.233671 3.569593 10 H 3.751854 3.296420 2.137131 1.106823 2.192444 11 H 3.295222 3.749916 3.336753 2.192369 1.106829 12 H 2.133381 3.390093 3.924381 3.569633 2.233695 13 H 3.660703 3.204006 2.119896 1.110530 2.176832 14 H 3.205856 3.663209 3.306748 2.176794 1.110535 15 C 3.179129 3.464883 3.646813 3.710180 3.410722 16 C 3.454540 3.173517 3.067752 3.413847 3.704435 17 C 4.647064 4.644795 4.109145 3.554562 3.555887 18 H 5.689189 5.686016 5.155727 4.625046 4.627405 19 H 4.819685 4.816618 4.069828 3.147877 3.151295 20 O 3.963294 4.350809 4.227046 3.776895 3.263951 21 O 4.340201 3.950231 3.345023 3.261201 3.772712 22 H 2.944787 3.509448 4.073425 4.310392 3.807613 23 H 3.490227 2.933491 3.021735 3.811757 4.302656 6 7 8 9 10 6 C 0.000000 7 H 2.137527 0.000000 8 H 3.393208 2.442187 0.000000 9 H 3.924378 4.262248 2.438626 0.000000 10 H 3.338836 4.813690 4.185691 2.539691 0.000000 11 H 2.137247 4.184621 4.811442 4.243689 2.311567 12 H 1.082573 2.438606 4.262255 5.003686 4.246108 13 H 3.304592 4.714546 4.087573 2.568891 1.768707 14 H 2.120050 4.089354 4.717411 4.233943 2.889991 15 C 3.067330 3.625686 4.060320 4.324182 3.601656 16 C 3.637346 4.048046 3.620202 3.446973 3.136915 17 C 4.114544 5.413744 5.410132 4.580225 2.840689 18 H 5.163043 6.390579 6.385404 5.531926 3.820929 19 H 4.077385 5.706101 5.701400 4.562368 2.337623 20 O 3.356295 4.545937 5.131822 4.941450 3.452872 21 O 4.221083 5.120770 4.530875 3.565528 2.557892 22 H 3.020455 3.067069 3.977586 4.824026 4.425677 23 H 4.057441 3.953663 3.055138 3.191637 3.684646 11 12 13 14 15 11 H 0.000000 12 H 2.540798 0.000000 13 H 2.891965 4.231663 0.000000 14 H 1.768713 2.567983 2.262290 0.000000 15 C 3.126011 3.442836 4.818017 4.483254 0.000000 16 C 3.592700 4.313061 4.487903 4.812616 1.355661 17 C 2.841378 4.588854 4.502450 4.502536 2.233481 18 H 3.823618 5.544035 5.528080 5.529316 2.951329 19 H 2.343742 4.574326 3.922744 3.924753 3.037249 20 O 2.553627 3.577685 4.811994 4.227786 1.381113 21 O 3.449233 4.937313 4.227838 4.808333 2.249812 22 H 3.670846 3.182488 5.390226 4.806261 1.081617 23 H 4.415544 4.805029 4.812551 5.383479 2.167514 16 17 18 19 20 16 C 0.000000 17 C 2.233439 0.000000 18 H 2.951087 1.110320 0.000000 19 H 3.037482 1.108703 1.802309 0.000000 20 O 2.249751 1.433280 2.086591 2.093783 0.000000 21 O 1.381127 1.433302 2.086582 2.094052 2.326557 22 H 2.167531 3.280977 3.935693 4.034544 2.181127 23 H 1.081611 3.280915 3.935233 4.034971 3.288195 21 22 23 21 O 0.000000 22 H 3.288251 0.000000 23 H 2.181111 2.602615 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7263215 0.9021984 0.8810670 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.9665109920 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0385318 ==== Energy= 3.853184574E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000815106 0.000017302 0.000461392 2 6 -0.000807594 -0.000024633 0.000448940 3 6 -0.004849230 0.000011002 0.002766193 4 6 -0.004428598 -0.000021233 0.002488842 5 6 -0.004400303 0.000041218 0.002480318 6 6 -0.004822002 -0.000002453 0.002767157 7 1 0.000070880 0.000001828 -0.000034208 8 1 0.000071935 -0.000003416 -0.000035988 9 1 -0.000573087 0.000004277 0.000331859 10 1 -0.000332604 -0.000047754 0.000049822 11 1 -0.000329675 0.000052793 0.000046938 12 1 -0.000569040 -0.000003564 0.000332095 13 1 -0.000280601 0.000018961 0.000260150 14 1 -0.000275548 -0.000019995 0.000259642 15 6 0.004401156 -0.000012338 -0.002708385 16 6 0.004402993 0.000020059 -0.002700616 17 6 0.001978416 -0.000015498 -0.000525176 18 1 0.000195058 -0.000001886 0.000276495 19 1 -0.000161929 -0.000001787 -0.000121428 20 8 0.005364109 -0.000046620 -0.003181587 21 8 0.005398135 0.000032139 -0.003187141 22 1 0.000381628 -0.000000093 -0.000238695 23 1 0.000381008 0.000001690 -0.000236620 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398135 RMS 0.001914357 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 45 Maximum DWI gradient std dev = 0.001183261 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 7.34317 # 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 10061000 -2.099433 -0.688101 -0.663506 2 6 10061000 -2.097019 0.699009 -0.659713 3 6 10061000 -1.486305 1.423433 0.356351 4 6 10061003 -0.887692 0.771864 1.573399 5 6 10061003 -0.888452 -0.777413 1.568253 6 6 10061000 -1.491308 -1.420233 0.348596 7 1 10011000 -2.553698 -1.212534 -1.494397 8 1 10011000 -2.549195 1.229568 -1.487851 9 1 10011000 -1.470647 2.503810 0.289345 10 1 10011000 0.143461 1.150868 1.709782 11 1 10011000 0.142760 -1.158227 1.699083 12 1 10011000 -1.479576 -2.500279 0.275708 13 1 10011000 -1.461408 1.126221 2.455818 14 1 10011000 -1.459859 -1.137006 2.450058 15 6 10061000 1.033242 -0.682601 -1.271179 16 6 10061000 1.028676 0.673129 -1.273284 17 6 10061003 2.383596 0.002435 0.371015 18 1 10011000 3.484503 0.006346 0.226913 19 1 10011000 2.168455 0.002839 1.458655 20 8 10081000 1.822474 -1.163783 -0.244927 21 8 10081000 1.813853 1.162878 -0.247958 22 1 10011000 0.484569 -1.308983 -1.961455 23 1 10011000 0.476125 1.293634 -1.965763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387118 0.000000 3 C 2.423760 1.389298 0.000000 4 C 2.933182 2.540585 1.504688 0.000000 5 C 2.540709 2.933307 2.582607 1.549286 0.000000 6 C 1.389310 2.423790 2.843681 2.582592 1.504731 7 H 1.082482 2.135240 3.393070 4.015568 3.513147 8 H 2.135249 1.082483 2.137382 3.513024 4.015696 9 H 3.389926 2.133158 1.082566 2.233443 3.569452 10 H 3.747650 3.292178 2.135932 1.107033 2.191608 11 H 3.290938 3.745645 3.334929 2.191547 1.107038 12 H 2.133151 3.389940 3.924547 3.569489 2.233466 13 H 3.664564 3.208278 2.120546 1.110578 2.177125 14 H 3.210117 3.667097 3.307590 2.177083 1.110582 15 C 3.191073 3.475812 3.665018 3.727879 3.429909 16 C 3.465522 3.185453 3.089305 3.433048 3.722068 17 C 4.652378 4.650110 4.122570 3.569183 3.570411 18 H 5.696968 5.693793 5.170477 4.638441 4.640712 19 H 4.816205 4.813149 4.073136 3.153506 3.156815 20 O 3.972762 4.359411 4.243023 3.794474 3.284208 21 O 4.348863 3.959752 3.365133 3.281551 3.790224 22 H 2.957572 3.520108 4.089336 4.325300 3.824473 23 H 3.500949 2.946254 3.043057 3.828565 4.317473 6 7 8 9 10 6 C 0.000000 7 H 2.137390 0.000000 8 H 3.393097 2.442115 0.000000 9 H 3.924545 4.262154 2.438316 0.000000 10 H 3.337043 4.809065 4.181082 2.540362 0.000000 11 H 2.136033 4.179970 4.806738 4.242754 2.309120 12 H 1.082567 2.438298 4.262157 5.004116 4.245197 13 H 3.305406 4.718800 4.092247 2.567380 1.769967 14 H 2.120695 4.094010 4.721700 4.233714 2.890158 15 C 3.088871 3.632739 4.066594 4.342570 3.611018 16 C 3.655541 4.054383 3.627234 3.469845 3.148098 17 C 4.127876 5.415975 5.412362 4.595513 2.851210 18 H 5.177705 6.395972 6.390790 5.549301 3.830325 19 H 4.080591 5.700559 5.695874 4.567845 2.341289 20 O 3.376268 4.551311 5.136582 4.957957 3.463752 21 O 4.237030 5.125592 4.536294 3.588138 2.573537 22 H 3.041842 3.075469 3.984001 4.840079 4.432291 23 H 4.073343 3.960163 3.063505 3.215581 3.693329 11 12 13 14 15 11 H 0.000000 12 H 2.541471 0.000000 13 H 2.892180 4.231397 0.000000 14 H 1.769972 2.566457 2.263235 0.000000 15 C 3.137139 3.465699 4.835869 4.502182 0.000000 16 C 3.601900 4.331423 4.506885 4.830391 1.355739 17 C 2.851710 4.603994 4.515900 4.515849 2.233726 18 H 3.832854 5.561263 5.539330 5.540429 2.954253 19 H 2.347194 4.579639 3.928387 3.930240 3.034886 20 O 2.569172 3.600114 4.829288 4.247043 1.381165 21 O 3.459920 4.953748 4.247243 4.825551 2.249918 22 H 3.679552 3.206548 5.406417 4.824088 1.081609 23 H 4.421974 4.821072 4.830366 5.399585 2.167564 16 17 18 19 20 16 C 0.000000 17 C 2.233687 0.000000 18 H 2.954027 1.110306 0.000000 19 H 3.035107 1.108714 1.802550 0.000000 20 O 2.249862 1.433285 2.086667 2.093538 0.000000 21 O 1.381177 1.433305 2.086658 2.093791 2.326679 22 H 2.167580 3.281240 3.939373 4.031563 2.181179 23 H 1.081604 3.281185 3.938944 4.031969 3.288287 21 22 23 21 O 0.000000 22 H 3.288338 0.000000 23 H 2.181162 2.602635 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7233589 0.8956537 0.8755859 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.8236871853 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0375748 ==== Energy= 3.757476330E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797410 0.000011348 0.000447059 2 6 -0.000791944 -0.000018254 0.000436626 3 6 -0.004368793 0.000005901 0.002456196 4 6 -0.004093769 -0.000018020 0.002265995 5 6 -0.004066307 0.000036509 0.002257898 6 6 -0.004344983 0.000001624 0.002458123 7 1 0.000061515 0.000001639 -0.000028672 8 1 0.000062290 -0.000003116 -0.000030177 9 1 -0.000504460 0.000002569 0.000288307 10 1 -0.000311097 -0.000042115 0.000061357 11 1 -0.000308194 0.000046804 0.000058405 12 1 -0.000500933 -0.000001955 0.000288685 13 1 -0.000271579 0.000016243 0.000230086 14 1 -0.000266491 -0.000017236 0.000229785 15 6 0.003959879 -0.000008260 -0.002385468 16 6 0.003962044 0.000015631 -0.002377990 17 6 0.001925564 -0.000014186 -0.000570334 18 1 0.000183923 -0.000001771 0.000229548 19 1 -0.000124849 -0.000001580 -0.000118459 20 8 0.004938557 -0.000038692 -0.002886988 21 8 0.004970245 0.000025377 -0.002890632 22 1 0.000343620 0.000000170 -0.000210634 23 1 0.000343170 0.000001370 -0.000208718 ------------------------------------------------------------------- Cartesian Forces: Max 0.004970245 RMS 0.001741816 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000157 at pt 45 Maximum DWI gradient std dev = 0.001212072 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 7.56104 # 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 10061000 -2.101344 -0.688053 -0.662458 2 6 10061000 -2.098919 0.698945 -0.658689 3 6 10061000 -1.496271 1.423443 0.361946 4 6 10061003 -0.897189 0.771821 1.578609 5 6 10061003 -0.897884 -0.777328 1.573444 6 6 10061000 -1.501220 -1.420226 0.354196 7 1 10011000 -2.552123 -1.212522 -1.495227 8 1 10011000 -2.547600 1.229516 -1.488721 9 1 10011000 -1.484238 2.503992 0.297068 10 1 10011000 0.135047 1.149734 1.711559 11 1 10011000 0.134431 -1.156966 1.700774 12 1 10011000 -1.493073 -2.500443 0.283442 13 1 10011000 -1.469118 1.126651 2.462054 14 1 10011000 -1.467425 -1.137464 2.456290 15 6 10061000 1.042297 -0.682625 -1.276577 16 6 10061000 1.037737 0.673171 -1.278664 17 6 10061003 2.388158 0.002402 0.369591 18 1 10011000 3.489994 0.006299 0.232861 19 1 10011000 2.165246 0.002797 1.455684 20 8 10081000 1.831029 -1.163849 -0.249900 21 8 10081000 1.822463 1.162921 -0.252936 22 1 10011000 0.493919 -1.308967 -1.967114 23 1 10011000 0.485464 1.293661 -1.971369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387005 0.000000 3 C 2.423621 1.389165 0.000000 4 C 2.933191 2.540663 1.504586 0.000000 5 C 2.540777 2.933306 2.582477 1.549158 0.000000 6 C 1.389177 2.423647 2.843684 2.582462 1.504626 7 H 1.082484 2.135157 3.392967 4.015581 3.513210 8 H 2.135164 1.082485 2.137258 3.513098 4.015700 9 H 3.389788 2.132956 1.082562 2.233246 3.569315 10 H 3.743643 3.288144 2.134846 1.107251 2.190797 11 H 3.286858 3.741567 3.333191 2.190750 1.107254 12 H 2.132950 3.389800 3.924673 3.569348 2.233267 13 H 3.668166 3.212261 2.121150 1.110622 2.177400 14 H 3.214097 3.670733 3.308376 2.177352 1.110627 15 C 3.203069 3.486798 3.683017 3.745545 3.449042 16 C 3.476560 3.197443 3.110580 3.452200 3.739665 17 C 4.658056 4.655791 4.136207 3.584304 3.585431 18 H 5.704979 5.701804 5.185345 4.652358 4.654536 19 H 4.813273 4.810229 4.076911 3.159908 3.163104 20 O 3.982479 4.368249 4.259033 3.812275 3.304686 21 O 4.357760 3.969527 3.385254 3.302124 3.807955 22 H 2.970362 3.530793 4.105051 4.340163 3.841264 23 H 3.511697 2.959029 3.064062 3.845307 4.332245 6 7 8 9 10 6 C 0.000000 7 H 2.137266 0.000000 8 H 3.392991 2.442050 0.000000 9 H 3.924671 4.262062 2.438047 0.000000 10 H 3.335341 4.804645 4.176691 2.541039 0.000000 11 H 2.134932 4.175534 4.802236 4.241827 2.306726 12 H 1.082562 2.438030 4.262063 5.004461 4.244300 13 H 3.306158 4.722786 4.096625 2.566021 1.771192 14 H 2.121296 4.098377 4.725727 4.233524 2.890297 15 C 3.110137 3.639842 4.072917 4.360535 3.620718 16 C 3.673533 4.060767 3.634321 3.492162 3.159651 17 C 4.141421 5.418483 5.414872 4.610712 2.862475 18 H 5.192486 6.401483 6.396300 5.566469 3.840529 19 H 4.084268 5.695476 5.690807 4.573522 2.345772 20 O 3.396254 4.556888 5.141524 4.974257 3.475104 21 O 4.253014 5.130596 4.541921 3.610436 2.589747 22 H 3.062914 3.083886 3.990438 4.855748 4.439216 23 H 4.089053 3.966686 3.071896 3.238894 3.702359 11 12 13 14 15 11 H 0.000000 12 H 2.542151 0.000000 13 H 2.892373 4.231162 0.000000 14 H 1.771193 2.565081 2.264123 0.000000 15 C 3.148625 3.488011 4.853663 4.521048 0.000000 16 C 3.611429 4.349368 4.525808 4.848105 1.355805 17 C 2.862773 4.619049 4.530002 4.529804 2.233937 18 H 3.842884 5.578286 5.551331 5.552281 2.957066 19 H 2.351452 4.585156 3.935026 3.936712 3.032502 20 O 2.585270 3.622236 4.846860 4.266610 1.381210 21 O 3.471068 4.969982 4.266965 4.843040 2.250009 22 H 3.688596 3.229978 5.422479 4.841775 1.081602 23 H 4.428706 4.836735 4.848043 5.415562 2.167604 16 17 18 19 20 16 C 0.000000 17 C 2.233901 0.000000 18 H 2.956855 1.110294 0.000000 19 H 3.032712 1.108733 1.802849 0.000000 20 O 2.249958 1.433284 2.086736 2.093271 0.000000 21 O 1.381220 1.433303 2.086728 2.093507 2.326788 22 H 2.167619 3.281466 3.942876 4.028598 2.181225 23 H 1.081597 3.281415 3.942477 4.028981 3.288367 21 22 23 21 O 0.000000 22 H 3.288414 0.000000 23 H 2.181208 2.602646 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205570 0.8891170 0.8700553 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.6807450359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0367061 ==== Energy= 3.670612870E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781791 0.000006897 0.000432659 2 6 -0.000777769 -0.000013354 0.000423817 3 6 -0.003925514 0.000001361 0.002174426 4 6 -0.003774432 -0.000015604 0.002058617 5 6 -0.003748076 0.000032511 0.002050985 6 6 -0.003904887 0.000005221 0.002177085 7 1 0.000051454 0.000001451 -0.000023006 8 1 0.000052034 -0.000002815 -0.000024293 9 1 -0.000443674 0.000001281 0.000250136 10 1 -0.000290049 -0.000036973 0.000070145 11 1 -0.000287203 0.000041309 0.000067174 12 1 -0.000440624 -0.000000756 0.000250616 13 1 -0.000261129 0.000013876 0.000203059 14 1 -0.000256096 -0.000014830 0.000202926 15 6 0.003565061 -0.000005266 -0.002102746 16 6 0.003567525 0.000012307 -0.002095716 17 6 0.001863173 -0.000012895 -0.000598793 18 1 0.000173271 -0.000001653 0.000188315 19 1 -0.000092292 -0.000001390 -0.000114102 20 8 0.004532010 -0.000031551 -0.002609894 21 8 0.004561425 0.000019399 -0.002612151 22 1 0.000308938 0.000000326 -0.000185501 23 1 0.000308643 0.000001146 -0.000183757 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561425 RMS 0.001582404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000143 at pt 45 Maximum DWI gradient std dev = 0.001240136 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 7.77891 # 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 10061000 -2.103412 -0.688012 -0.661340 2 6 10061000 -2.100978 0.698887 -0.657594 3 6 10061000 -1.506135 1.423445 0.367405 4 6 10061003 -0.906837 0.771781 1.583826 5 6 10061003 -0.907464 -0.777245 1.578642 6 6 10061000 -1.511034 -1.420211 0.359663 7 1 10011000 -2.550709 -1.212513 -1.495967 8 1 10011000 -2.546170 1.229467 -1.489500 9 1 10011000 -1.497418 2.504136 0.304455 10 1 10011000 0.126412 1.148630 1.713756 11 1 10011000 0.125888 -1.155732 1.702877 12 1 10011000 -1.506164 -2.500570 0.290845 13 1 10011000 -1.477270 1.127052 2.468114 14 1 10011000 -1.475420 -1.137896 2.462351 15 6 10061000 1.051292 -0.682644 -1.281828 16 6 10061000 1.046739 0.673208 -1.283897 17 6 10061003 2.393014 0.002369 0.367965 18 1 10011000 3.495684 0.006250 0.238212 19 1 10011000 2.162659 0.002757 1.452533 20 8 10081000 1.839677 -1.163909 -0.254852 21 8 10081000 1.831167 1.162958 -0.257892 22 1 10011000 0.503189 -1.308947 -1.972608 23 1 10011000 0.494726 1.293686 -1.976810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386906 0.000000 3 C 2.423491 1.389044 0.000000 4 C 2.933183 2.540718 1.504494 0.000000 5 C 2.540822 2.933290 2.582351 1.549035 0.000000 6 C 1.389055 2.423514 2.843671 2.582336 1.504531 7 H 1.082486 2.135082 3.392869 4.015578 3.513251 8 H 2.135090 1.082487 2.137146 3.513149 4.015687 9 H 3.389661 2.132779 1.082558 2.233076 3.569181 10 H 3.739847 3.284331 2.133868 1.107475 2.190011 11 H 3.282997 3.737696 3.331537 2.189978 1.107477 12 H 2.132774 3.389670 3.924761 3.569212 2.233095 13 H 3.671512 3.215958 2.121711 1.110665 2.177656 14 H 3.217797 3.674118 3.309109 2.177604 1.110669 15 C 3.215150 3.497871 3.700813 3.763190 3.468135 16 C 3.487685 3.209523 3.131585 3.471313 3.757240 17 C 4.664112 4.661852 4.150039 3.599907 3.600929 18 H 5.713237 5.710065 5.200321 4.666788 4.668868 19 H 4.810923 4.807892 4.081165 3.167088 3.170167 20 O 3.992450 4.377324 4.275051 3.830270 3.325356 21 O 4.366895 3.979558 3.405354 3.322892 3.825878 22 H 2.983178 3.541517 4.120559 4.354977 3.857982 23 H 3.522486 2.971833 3.084741 3.861980 4.346967 6 7 8 9 10 6 C 0.000000 7 H 2.137153 0.000000 8 H 3.392890 2.441992 0.000000 9 H 3.924759 4.261974 2.437814 0.000000 10 H 3.333728 4.800447 4.172538 2.541721 0.000000 11 H 2.133937 4.171331 4.797952 4.240913 2.304388 12 H 1.082559 2.437799 4.261973 5.004732 4.243423 13 H 3.306850 4.726497 4.100700 2.564797 1.772376 14 H 2.121855 4.102450 4.729485 4.233367 2.890409 15 C 3.131135 3.647057 4.079342 4.378103 3.630770 16 C 3.691327 4.067253 3.641523 3.513957 3.171585 17 C 4.155164 5.421307 5.417701 4.625833 2.874465 18 H 5.207376 6.407155 6.401973 5.583448 3.851527 19 H 4.088425 5.690902 5.686250 4.579426 2.351078 20 O 3.416223 4.562698 5.146674 4.990348 3.486908 21 O 4.269009 5.135808 4.547786 3.632419 2.606490 22 H 3.083660 3.092374 3.996940 4.871041 4.446450 23 H 4.104560 3.973275 3.080364 3.261594 3.711734 11 12 13 14 15 11 H 0.000000 12 H 2.542836 0.000000 13 H 2.892544 4.230954 0.000000 14 H 1.772374 2.563837 2.264956 0.000000 15 C 3.160482 3.509805 4.871416 4.539868 0.000000 16 C 3.621299 4.366920 4.544687 4.865774 1.355861 17 C 2.874551 4.634030 4.544737 4.544385 2.234117 18 H 3.853695 5.595123 5.564075 5.564867 2.959755 19 H 2.356524 4.590906 3.942655 3.944165 3.030122 20 O 2.601892 3.644049 4.864687 4.286459 1.381248 21 O 3.482659 4.986013 4.286975 4.860778 2.250088 22 H 3.697975 3.252796 5.438411 4.859322 1.081596 23 H 4.435740 4.852030 4.865581 5.431410 2.167636 16 17 18 19 20 16 C 0.000000 17 C 2.234084 0.000000 18 H 2.959558 1.110285 0.000000 19 H 3.030318 1.108760 1.803203 0.000000 20 O 2.250040 1.433278 2.086802 2.092985 0.000000 21 O 1.381256 1.433295 2.086795 2.093204 2.326884 22 H 2.167650 3.281657 3.946201 4.025667 2.181266 23 H 1.081592 3.281611 3.945829 4.026026 3.288435 21 22 23 21 O 0.000000 22 H 3.288478 0.000000 23 H 2.181248 2.602650 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7179104 0.8825902 0.8644796 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.5376360633 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0359188 ==== Energy= 3.591880683E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766857 0.000003607 0.000418057 2 6 -0.000763774 -0.000009607 0.000410466 3 6 -0.003517181 -0.000002326 0.001919070 4 6 -0.003470106 -0.000013683 0.001865622 5 6 -0.003445042 0.000028970 0.001858463 6 6 -0.003499534 0.000008031 0.001922263 7 1 0.000041240 0.000001274 -0.000017479 8 1 0.000041698 -0.000002525 -0.000018595 9 1 -0.000389609 0.000000343 0.000216596 10 1 -0.000269540 -0.000032252 0.000076463 11 1 -0.000266772 0.000036239 0.000073511 12 1 -0.000387003 0.000000104 0.000217147 13 1 -0.000249493 0.000011817 0.000178764 14 1 -0.000244579 -0.000012736 0.000178771 15 6 0.003210136 -0.000003073 -0.001854408 16 6 0.003212860 0.000009791 -0.001847941 17 6 0.001790971 -0.000011636 -0.000611905 18 1 0.000162896 -0.000001533 0.000152749 19 1 -0.000064349 -0.000001216 -0.000108654 20 8 0.004146062 -0.000025346 -0.002351486 21 8 0.004173296 0.000014363 -0.002352796 22 1 0.000277419 0.000000410 -0.000163122 23 1 0.000277262 0.000000985 -0.000161557 ------------------------------------------------------------------- Cartesian Forces: Max 0.004173296 RMS 0.001435103 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 45 Maximum DWI gradient std dev = 0.001268622 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 7.99678 # 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 10061000 -2.105652 -0.687977 -0.660148 2 6 10061000 -2.103210 0.698835 -0.656423 3 6 10061000 -1.515886 1.423438 0.372723 4 6 10061003 -0.916625 0.771743 1.589045 5 6 10061003 -0.917180 -0.777163 1.583840 6 6 10061000 -1.520737 -1.420189 0.364990 7 1 10011000 -2.549500 -1.212507 -1.496597 8 1 10011000 -2.544947 1.229421 -1.490167 9 1 10011000 -1.510194 2.504247 0.311517 10 1 10011000 0.117569 1.147559 1.716365 11 1 10011000 0.117144 -1.154530 1.705383 12 1 10011000 -1.518857 -2.500664 0.297926 13 1 10011000 -1.485850 1.127426 2.473996 14 1 10011000 -1.483832 -1.138302 2.468237 15 6 10061000 1.060241 -0.682658 -1.286945 16 6 10061000 1.055697 0.673241 -1.288996 17 6 10061003 2.398155 0.002336 0.366152 18 1 10011000 3.501574 0.006200 0.242981 19 1 10011000 2.160694 0.002718 1.449222 20 8 10081000 1.848406 -1.163962 -0.259774 21 8 10081000 1.839953 1.162988 -0.262816 22 1 10011000 0.512380 -1.308923 -1.977943 23 1 10011000 0.503914 1.293710 -1.982093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386819 0.000000 3 C 2.423370 1.388935 0.000000 4 C 2.933162 2.540753 1.504413 0.000000 5 C 2.540847 2.933260 2.582227 1.548915 0.000000 6 C 1.388945 2.423390 2.843642 2.582214 1.504446 7 H 1.082488 2.135017 3.392776 4.015560 3.513273 8 H 2.135024 1.082489 2.137047 3.513182 4.015660 9 H 3.389543 2.132625 1.082556 2.232929 3.569051 10 H 3.736270 3.280752 2.132992 1.107703 2.189252 11 H 3.279364 3.734040 3.329968 2.189233 1.107703 12 H 2.132620 3.389549 3.924816 3.569079 2.232946 13 H 3.674602 3.219370 2.122233 1.110705 2.177894 14 H 3.221218 3.677254 3.309791 2.177837 1.110708 15 C 3.227349 3.509060 3.718410 3.780820 3.487196 16 C 3.498927 3.221722 3.152323 3.490398 3.774799 17 C 4.670557 4.668303 4.164047 3.615967 3.616881 18 H 5.721758 5.718590 5.215391 4.681713 4.683690 19 H 4.809179 4.806162 4.085894 3.175034 3.177994 20 O 4.002678 4.386640 4.291054 3.848439 3.346191 21 O 4.376271 3.989850 3.425405 3.343828 3.843971 22 H 2.996039 3.552298 4.135854 4.369740 3.874624 23 H 3.533335 2.984689 3.105089 3.878583 4.361640 6 7 8 9 10 6 C 0.000000 7 H 2.137053 0.000000 8 H 3.392794 2.441941 0.000000 9 H 3.924815 4.261889 2.437613 0.000000 10 H 3.332205 4.796488 4.168637 2.542403 0.000000 11 H 2.133045 4.167377 4.793901 4.240017 2.302115 12 H 1.082556 2.437599 4.261886 5.004938 4.242569 13 H 3.307486 4.729931 4.104470 2.563697 1.773517 14 H 2.122374 4.106223 4.732974 4.233238 2.890494 15 C 3.151870 3.654440 4.085918 4.395291 3.641180 16 C 3.708925 4.073891 3.648896 3.535254 3.183905 17 C 4.169087 5.424479 5.420878 4.640877 2.887158 18 H 5.222363 6.413025 6.407846 5.600247 3.863296 19 H 4.093061 5.686875 5.682241 4.585568 2.357198 20 O 3.436146 4.568771 5.152058 5.006229 3.499149 21 O 4.284995 5.141255 4.553917 3.654083 2.623738 22 H 3.104075 3.100984 4.003544 4.885970 4.453997 23 H 4.119861 3.979971 3.088960 3.283699 3.721453 11 12 13 14 15 11 H 0.000000 12 H 2.543524 0.000000 13 H 2.892694 4.230769 0.000000 14 H 1.773509 2.562715 2.265736 0.000000 15 C 3.172715 3.531106 4.889137 4.558652 0.000000 16 C 3.631519 4.384099 4.563534 4.883410 1.355909 17 C 2.887021 4.648941 4.560079 4.559565 2.234270 18 H 3.865266 5.611784 5.577542 5.578165 2.962314 19 H 2.362400 4.596901 3.951254 3.952579 3.027762 20 O 2.619007 3.665551 4.882747 4.306566 1.381281 21 O 3.494677 5.001839 4.307246 4.878743 2.250156 22 H 3.707687 3.275020 5.454217 4.876730 1.081590 23 H 4.443079 4.866967 4.882984 5.447132 2.167663 16 17 18 19 20 16 C 0.000000 17 C 2.234239 0.000000 18 H 2.962130 1.110280 0.000000 19 H 3.027946 1.108796 1.803605 0.000000 20 O 2.250111 1.433269 2.086865 2.092686 0.000000 21 O 1.381288 1.433284 2.086858 2.092887 2.326967 22 H 2.167675 3.281818 3.949346 4.022785 2.181303 23 H 1.081586 3.281775 3.949001 4.023121 3.288494 21 22 23 21 O 0.000000 22 H 3.288534 0.000000 23 H 2.181285 2.602650 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7154129 0.8760757 0.8588633 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.3943349716 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0352063 ==== Energy= 3.520629317E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751418 0.000001223 0.000403023 2 6 -0.000748863 -0.000006769 0.000396412 3 6 -0.003141895 -0.000005079 0.001688409 4 6 -0.003180406 -0.000012073 0.001686094 5 6 -0.003156736 0.000025735 0.001679390 6 6 -0.003127054 0.000009965 0.001691981 7 1 0.000031303 0.000001114 -0.000012294 8 1 0.000031698 -0.000002254 -0.000013275 9 1 -0.000341398 -0.000000309 0.000187090 10 1 -0.000249631 -0.000027908 0.000080568 11 1 -0.000246953 0.000031556 0.000077658 12 1 -0.000339208 0.000000685 0.000187689 13 1 -0.000236880 0.000010026 0.000156946 14 1 -0.000232129 -0.000010916 0.000157067 15 6 0.002889711 -0.000001475 -0.001635603 16 6 0.002892655 0.000007870 -0.001629774 17 6 0.001709526 -0.000010419 -0.000611461 18 1 0.000152658 -0.000001413 0.000122576 19 1 -0.000040892 -0.000001060 -0.000102402 20 8 0.003781543 -0.000020094 -0.002112094 21 8 0.003806703 0.000010281 -0.002112820 22 1 0.000248850 0.000000447 -0.000143283 23 1 0.000248814 0.000000864 -0.000141898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806703 RMS 0.001299003 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000121 at pt 45 Maximum DWI gradient std dev = 0.001299071 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 8.21465 # 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 10061000 -2.108079 -0.687947 -0.658877 2 6 10061000 -2.105629 0.698787 -0.655173 3 6 10061000 -1.525512 1.423423 0.377897 4 6 10061003 -0.926540 0.771706 1.594260 5 6 10061003 -0.927020 -0.777085 1.589034 6 6 10061000 -1.530319 -1.420160 0.370175 7 1 10011000 -2.548536 -1.212505 -1.497102 8 1 10011000 -2.543968 1.229378 -1.490707 9 1 10011000 -1.522573 2.504330 0.318262 10 1 10011000 0.108531 1.146523 1.719374 11 1 10011000 0.108210 -1.153363 1.708280 12 1 10011000 -1.531159 -2.500732 0.304694 13 1 10011000 -1.494839 1.127773 2.479699 14 1 10011000 -1.492641 -1.138684 2.473949 15 6 10061000 1.069156 -0.682669 -1.291941 16 6 10061000 1.064621 0.673272 -1.293974 17 6 10061003 2.403569 0.002304 0.364167 18 1 10011000 3.507660 0.006149 0.247191 19 1 10011000 2.159338 0.002682 1.445774 20 8 10081000 1.857206 -1.164009 -0.264661 21 8 10081000 1.848813 1.163013 -0.267704 22 1 10011000 0.521502 -1.308896 -1.983129 23 1 10011000 0.513036 1.293732 -1.987228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386741 0.000000 3 C 2.423256 1.388836 0.000000 4 C 2.933130 2.540771 1.504341 0.000000 5 C 2.540856 2.933220 2.582108 1.548800 0.000000 6 C 1.388845 2.423274 2.843598 2.582095 1.504371 7 H 1.082490 2.134959 3.392686 4.015531 3.513280 8 H 2.134966 1.082491 2.136958 3.513198 4.015622 9 H 3.389432 2.132490 1.082554 2.232803 3.568925 10 H 3.732923 3.277414 2.132212 1.107931 2.188520 11 H 3.275970 3.730610 3.328482 2.188515 1.107929 12 H 2.132486 3.389437 3.924842 3.568950 2.232818 13 H 3.677439 3.222501 2.122715 1.110742 2.178115 14 H 3.224365 3.680144 3.310425 2.178053 1.110746 15 C 3.239694 3.520391 3.735811 3.798442 3.506230 16 C 3.510312 3.234069 3.172801 3.509460 3.792348 17 C 4.677396 4.675148 4.178211 3.632456 3.633259 18 H 5.730554 5.727392 5.230542 4.697106 4.698977 19 H 4.808052 4.805047 4.091086 3.183722 3.186560 20 O 4.013169 4.396199 4.307025 3.866758 3.367167 21 O 4.385893 4.000406 3.445385 3.364909 3.862215 22 H 3.008973 3.563156 4.150937 4.384455 3.891194 23 H 3.544264 2.997621 3.125109 3.895118 4.376265 6 7 8 9 10 6 C 0.000000 7 H 2.136963 0.000000 8 H 3.392702 2.441896 0.000000 9 H 3.924841 4.261808 2.437441 0.000000 10 H 3.330770 4.792779 4.165001 2.543079 0.000000 11 H 2.132248 4.163685 4.790096 4.239141 2.299912 12 H 1.082554 2.437428 4.261804 5.005088 4.241742 13 H 3.308068 4.733088 4.107934 2.562710 1.774610 14 H 2.122855 4.109697 4.736192 4.233135 2.890555 15 C 3.172348 3.662037 4.092689 4.412116 3.651953 16 C 3.726334 4.080726 3.656485 3.556073 3.196614 17 C 4.183170 5.428023 5.424426 4.655838 2.900521 18 H 5.237434 6.419127 6.413952 5.616868 3.875804 19 H 4.098165 5.683421 5.678802 4.591949 2.364115 20 O 3.456002 4.575131 5.157696 5.021893 3.511811 21 O 4.300954 5.146958 4.560336 3.675422 2.641464 22 H 3.124162 3.109767 4.010291 4.900545 4.461856 23 H 4.134956 3.986812 3.097733 3.305228 3.731513 11 12 13 14 15 11 H 0.000000 12 H 2.544207 0.000000 13 H 2.892825 4.230605 0.000000 14 H 1.774596 2.561704 2.266466 0.000000 15 C 3.185325 3.551935 4.906835 4.577410 0.000000 16 C 3.642093 4.400922 4.582359 4.901023 1.355949 17 C 2.900152 4.663777 4.575996 4.575314 2.234399 18 H 3.877565 5.628273 5.591702 5.592147 2.964742 19 H 2.369065 4.603142 3.960787 3.961920 3.025440 20 O 2.636587 3.686735 4.901018 4.326905 1.381309 21 O 3.507108 5.017457 4.327756 4.896916 2.250214 22 H 3.717728 3.296669 5.469901 4.894006 1.081585 23 H 4.450723 4.881557 4.900259 5.462737 2.167684 16 17 18 19 20 16 C 0.000000 17 C 2.234370 0.000000 18 H 2.964571 1.110277 0.000000 19 H 3.025610 1.108839 1.804048 0.000000 20 O 2.250172 1.433256 2.086926 2.092376 0.000000 21 O 1.381315 1.433269 2.086918 2.092559 2.327039 22 H 2.167695 3.281953 3.952316 4.019965 2.181337 23 H 1.081582 3.281914 3.951996 4.020277 3.288544 21 22 23 21 O 0.000000 22 H 3.288582 0.000000 23 H 2.181318 2.602646 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7130578 0.8695760 0.8532113 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.2508378052 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0345626 ==== Energy= 3.456263749E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734470 -0.000000452 0.000387303 2 6 -0.000732122 -0.000004646 0.000381453 3 6 -0.002797962 -0.000006940 0.001480787 4 6 -0.002905034 -0.000010663 0.001519229 5 6 -0.002882784 0.000022728 0.001512943 6 6 -0.002785774 0.000011062 0.001484623 7 1 0.000021966 0.000000974 -0.000007589 8 1 0.000022345 -0.000002005 -0.000008465 9 1 -0.000298372 -0.000000729 0.000161141 10 1 -0.000230368 -0.000023918 0.000082704 11 1 -0.000227786 0.000027245 0.000079845 12 1 -0.000296577 0.000001042 0.000161771 13 1 -0.000223482 0.000008468 0.000137382 14 1 -0.000218916 -0.000009338 0.000137599 15 6 0.002599378 -0.000000325 -0.001442277 16 6 0.002602498 0.000006394 -0.001437130 17 6 0.001620051 -0.000009253 -0.000599537 18 1 0.000142490 -0.000001294 0.000097349 19 1 -0.000021625 -0.000000918 -0.000095609 20 8 0.003438643 -0.000015733 -0.001891402 21 8 0.003461840 0.000007081 -0.001891828 22 1 0.000222997 0.000000452 -0.000125750 23 1 0.000223064 0.000000771 -0.000124542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003461840 RMS 0.001173283 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000112 at pt 45 Maximum DWI gradient std dev = 0.001333169 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 8.43252 # 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 10061000 -2.110704 -0.687922 -0.657524 2 6 10061000 -2.108246 0.698744 -0.653841 3 6 10061000 -1.535005 1.423402 0.382924 4 6 10061003 -0.936569 0.771671 1.599466 5 6 10061003 -0.936972 -0.777008 1.594218 6 6 10061000 -1.539772 -1.420126 0.375217 7 1 10011000 -2.547849 -1.212506 -1.497467 8 1 10011000 -2.543265 1.229339 -1.491109 9 1 10011000 -1.534558 2.504389 0.324699 10 1 10011000 0.099310 1.145527 1.722768 11 1 10011000 0.099100 -1.152234 1.711552 12 1 10011000 -1.543075 -2.500777 0.311158 13 1 10011000 -1.504217 1.128095 2.485223 14 1 10011000 -1.501828 -1.139044 2.479488 15 6 10061000 1.078047 -0.682675 -1.296826 16 6 10061000 1.073524 0.673300 -1.298842 17 6 10061003 2.409242 0.002272 0.362025 18 1 10011000 3.513934 0.006097 0.250875 19 1 10011000 2.158571 0.002647 1.442211 20 8 10081000 1.866069 -1.164050 -0.269507 21 8 10081000 1.857736 1.163032 -0.272552 22 1 10011000 0.530565 -1.308868 -1.988175 23 1 10011000 0.522102 1.293755 -1.992225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386673 0.000000 3 C 2.423149 1.388747 0.000000 4 C 2.933089 2.540775 1.504278 0.000000 5 C 2.540851 2.933171 2.581992 1.548689 0.000000 6 C 1.388755 2.423166 2.843543 2.581979 1.504305 7 H 1.082492 2.134908 3.392601 4.015492 3.513275 8 H 2.134914 1.082493 2.136878 3.513201 4.015575 9 H 3.389329 2.132372 1.082553 2.232696 3.568803 10 H 3.729811 3.274322 2.131521 1.108159 2.187818 11 H 3.272819 3.727409 3.327079 2.187827 1.108155 12 H 2.132368 3.389333 3.924844 3.568825 2.232708 13 H 3.680027 3.225355 2.123162 1.110778 2.178320 14 H 3.227241 3.682791 3.311013 2.178254 1.110781 15 C 3.252210 3.531885 3.753021 3.816059 3.525242 16 C 3.521863 3.246588 3.193025 3.528504 3.809892 17 C 4.684631 4.682388 4.192509 3.649340 3.650030 18 H 5.739635 5.736478 5.245758 4.712937 4.714699 19 H 4.807544 4.804551 4.096722 3.193120 3.195833 20 O 4.023926 4.406007 4.322948 3.885210 3.388261 21 O 4.395765 4.011229 3.465275 3.386112 3.880590 22 H 3.022004 3.574112 4.165812 4.399124 3.907694 23 H 3.555297 3.010655 3.144810 3.911590 4.390846 6 7 8 9 10 6 C 0.000000 7 H 2.136883 0.000000 8 H 3.392614 2.441857 0.000000 9 H 3.924843 4.261731 2.437294 0.000000 10 H 3.329424 4.789331 4.161638 2.543742 0.000000 11 H 2.131539 4.160261 4.786546 4.238289 2.297789 12 H 1.082553 2.437281 4.261726 5.005191 4.240945 13 H 3.308598 4.735969 4.111093 2.561830 1.775652 14 H 2.123300 4.112873 4.739142 4.233059 2.890594 15 C 3.192575 3.669891 4.099688 4.428591 3.663086 16 C 3.743557 4.087794 3.664329 3.576431 3.209707 17 C 4.197393 5.431956 5.428363 4.670710 2.914522 18 H 5.252573 6.425489 6.420319 5.633310 3.889014 19 H 4.103718 5.680554 5.675949 4.598558 2.371801 20 O 3.475773 4.581802 5.163608 5.037339 3.524875 21 O 4.316871 5.152939 4.567066 3.696431 2.659637 22 H 3.143929 3.118768 4.017213 4.914778 4.470026 23 H 4.149850 3.993836 3.106725 3.326202 3.741911 11 12 13 14 15 11 H 0.000000 12 H 2.544880 0.000000 13 H 2.892939 4.230459 0.000000 14 H 1.775632 2.560796 2.267147 0.000000 15 C 3.198306 3.572309 4.924518 4.596148 0.000000 16 C 3.653019 4.417404 4.601167 4.918618 1.355984 17 C 2.913909 4.678532 4.592451 4.591592 2.234507 18 H 3.890552 5.644590 5.606517 5.606775 2.967041 19 H 2.376492 4.609621 3.971211 3.972143 3.023165 20 O 2.654603 3.707598 4.919481 4.347451 1.381335 21 O 3.519933 5.032866 4.348480 4.915277 2.250264 22 H 3.728093 3.317764 5.485473 4.911158 1.081581 23 H 4.458672 4.895815 4.917413 5.478231 2.167702 16 17 18 19 20 16 C 0.000000 17 C 2.234480 0.000000 18 H 2.966882 1.110276 0.000000 19 H 3.023322 1.108890 1.804523 0.000000 20 O 2.250225 1.433240 2.086984 2.092061 0.000000 21 O 1.381339 1.433251 2.086976 2.092225 2.327099 22 H 2.167712 3.282066 3.955120 4.017216 2.181367 23 H 1.081578 3.282030 3.954823 4.017504 3.288588 21 22 23 21 O 0.000000 22 H 3.288622 0.000000 23 H 2.181349 2.602640 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7108380 0.8630941 0.8475287 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.1071588659 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0339824 ==== Energy= 3.398238109E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715212 -0.000001578 0.000370667 2 6 -0.000712820 -0.000003087 0.000365408 3 6 -0.002483803 -0.000008020 0.001294595 4 6 -0.002643753 -0.000009394 0.001364309 5 6 -0.002622887 0.000019910 0.001358386 6 6 -0.002474135 0.000011433 0.001298616 7 1 0.000013456 0.000000853 -0.000003452 8 1 0.000013856 -0.000001780 -0.000004245 9 1 -0.000260012 -0.000000969 0.000138360 10 1 -0.000211788 -0.000020275 0.000083102 11 1 -0.000209300 0.000023301 0.000080292 12 1 -0.000258593 0.000001225 0.000139011 13 1 -0.000209478 0.000007109 0.000119874 14 1 -0.000205100 -0.000007971 0.000120173 15 6 0.002335517 0.000000489 -0.001271031 16 6 0.002338769 0.000005253 -0.001266582 17 6 0.001524186 -0.000008146 -0.000578331 18 1 0.000132380 -0.000001178 0.000076515 19 1 -0.000006144 -0.000000791 -0.000088505 20 8 0.003117065 -0.000012161 -0.001688643 21 8 0.003138409 0.000004645 -0.001688989 22 1 0.000199616 0.000000435 -0.000110283 23 1 0.000199772 0.000000696 -0.000109246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003138409 RMS 0.001057191 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.001372577 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 8.65039 # 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 10061000 -2.113540 -0.687900 -0.656088 2 6 10061000 -2.111072 0.698704 -0.652425 3 6 10061000 -1.544359 1.423376 0.387805 4 6 10061003 -0.946698 0.771638 1.604656 5 6 10061003 -0.947020 -0.776935 1.599384 6 6 10061000 -1.549092 -1.420088 0.380114 7 1 10011000 -2.547466 -1.212509 -1.497685 8 1 10011000 -2.542862 1.229302 -1.491364 9 1 10011000 -1.546153 2.504427 0.330836 10 1 10011000 0.089920 1.144576 1.726528 11 1 10011000 0.089828 -1.151149 1.715178 12 1 10011000 -1.554612 -2.500804 0.317326 13 1 10011000 -1.513961 1.128391 2.490570 14 1 10011000 -1.511367 -1.139382 2.484853 15 6 10061000 1.086922 -0.682679 -1.301611 16 6 10061000 1.082412 0.673326 -1.303611 17 6 10061003 2.415157 0.002242 0.359746 18 1 10011000 3.520388 0.006045 0.254072 19 1 10011000 2.158368 0.002615 1.438553 20 8 10081000 1.874988 -1.164086 -0.274311 21 8 10081000 1.866717 1.163047 -0.277357 22 1 10011000 0.539578 -1.308838 -1.993094 23 1 10011000 0.531123 1.293777 -1.997097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386611 0.000000 3 C 2.423049 1.388666 0.000000 4 C 2.933042 2.540768 1.504223 0.000000 5 C 2.540836 2.933117 2.581881 1.548582 0.000000 6 C 1.388673 2.423064 2.843478 2.581868 1.504246 7 H 1.082493 2.134863 3.392520 4.015447 3.513259 8 H 2.134869 1.082494 2.136808 3.513194 4.015522 9 H 3.389233 2.132269 1.082552 2.232604 3.568685 10 H 3.726937 3.271481 2.130910 1.108383 2.187148 11 H 3.269913 3.724441 3.325758 2.187170 1.108376 12 H 2.132265 3.389235 3.924826 3.568705 2.232614 13 H 3.682372 3.227939 2.123573 1.110812 2.178509 14 H 3.229854 3.685203 3.311560 2.178439 1.110815 15 C 3.264917 3.543562 3.770045 3.833672 3.544232 16 C 3.533601 3.259299 3.213003 3.547530 3.827432 17 C 4.692260 4.690021 4.206920 3.666584 3.667159 18 H 5.749008 5.745855 5.261024 4.729172 4.730820 19 H 4.807653 4.804669 4.102782 3.203190 3.205776 20 O 4.034955 4.416065 4.338812 3.903775 3.409450 21 O 4.405892 4.022324 3.485060 3.407415 3.899077 22 H 3.035158 3.585187 4.180487 4.413751 3.924130 23 H 3.566454 3.023814 3.164203 3.928004 4.405387 6 7 8 9 10 6 C 0.000000 7 H 2.136812 0.000000 8 H 3.392531 2.441823 0.000000 9 H 3.924825 4.261658 2.437167 0.000000 10 H 3.328167 4.786147 4.158551 2.544384 0.000000 11 H 2.130912 4.157111 4.783253 4.237461 2.295753 12 H 1.082553 2.437155 4.261652 5.005257 4.240181 13 H 3.309079 4.738578 4.113954 2.561047 1.776642 14 H 2.123711 4.115757 4.741829 4.233007 2.890612 15 C 3.212560 3.678035 4.106946 4.444729 3.674575 16 C 3.760602 4.095125 3.672461 3.596346 3.223175 17 C 4.211734 5.436294 5.432700 4.685482 2.929120 18 H 5.267767 6.432136 6.426967 5.649571 3.902882 19 H 4.109701 5.678282 5.673688 4.605386 2.380227 20 O 3.495445 4.588800 5.169809 5.052564 3.538325 21 O 4.332736 5.159212 4.574121 3.717107 2.678227 22 H 3.163390 3.128026 4.024341 4.928683 4.478506 23 H 4.164552 4.001074 3.115976 3.346644 3.752640 11 12 13 14 15 11 H 0.000000 12 H 2.545535 0.000000 13 H 2.893039 4.230331 0.000000 14 H 1.776615 2.559983 2.267782 0.000000 15 C 3.211648 3.592247 4.942186 4.614867 0.000000 16 C 3.664290 4.433558 4.619961 4.936199 1.356014 17 C 2.928252 4.693198 4.609402 4.608359 2.234598 18 H 3.904186 5.660735 5.621944 5.622005 2.969217 19 H 2.384649 4.616328 3.982475 3.983197 3.020947 20 O 2.673019 3.728138 4.938116 4.368180 1.381357 21 O 3.533133 5.048063 4.369393 4.933805 2.250307 22 H 3.738773 3.338331 5.500941 4.928194 1.081577 23 H 4.466922 4.909755 4.934459 5.493624 2.167716 16 17 18 19 20 16 C 0.000000 17 C 2.234573 0.000000 18 H 2.969068 1.110278 0.000000 19 H 3.021091 1.108948 1.805022 0.000000 20 O 2.250271 1.433223 2.087040 2.091745 0.000000 21 O 1.381361 1.433232 2.087031 2.091891 2.327149 22 H 2.167725 3.282161 3.957764 4.014547 2.181396 23 H 1.081574 3.282126 3.957489 4.014812 3.288625 21 22 23 21 O 0.000000 22 H 3.288657 0.000000 23 H 2.181378 2.602632 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087463 0.8566329 0.8418208 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.9633271679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0334605 ==== Energy= 3.346050451E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693054 -0.000002284 0.000352955 2 6 -0.000690427 -0.000001965 0.000348147 3 6 -0.002197881 -0.000008458 0.001128254 4 6 -0.002396367 -0.000008237 0.001220672 5 6 -0.002376796 0.000017272 0.001215046 6 6 -0.002190615 0.000011219 0.001132408 7 1 0.000005924 0.000000750 0.000000074 8 1 0.000006372 -0.000001578 -0.000000656 9 1 -0.000225896 -0.000001072 0.000118419 10 1 -0.000193920 -0.000016975 0.000081984 11 1 -0.000191518 0.000019723 0.000079213 12 1 -0.000224837 0.000001277 0.000119085 13 1 -0.000195038 0.000005924 0.000104243 14 1 -0.000190837 -0.000006789 0.000104614 15 6 0.002095128 0.000001048 -0.001118990 16 6 0.002098471 0.000004364 -0.001115235 17 6 0.001423782 -0.000007101 -0.000550008 18 1 0.000122360 -0.000001065 0.000059478 19 1 0.000006014 -0.000000675 -0.000081280 20 8 0.002816188 -0.000009260 -0.001502789 21 8 0.002835785 0.000002843 -0.001503211 22 1 0.000178469 0.000000405 -0.000096649 23 1 0.000178697 0.000000635 -0.000095775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002835785 RMS 0.000950037 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000096 at pt 45 Maximum DWI gradient std dev = 0.001418851 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 8.86827 # 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 10061000 -2.116594 -0.687882 -0.654567 2 6 10061000 -2.114113 0.698668 -0.650926 3 6 10061000 -1.553571 1.423346 0.392542 4 6 10061003 -0.956914 0.771606 1.609825 5 6 10061003 -0.957151 -0.776866 1.604528 6 6 10061000 -1.558277 -1.420047 0.384869 7 1 10011000 -2.547407 -1.212514 -1.497749 8 1 10011000 -2.542778 1.229267 -1.491466 9 1 10011000 -1.557368 2.504450 0.336686 10 1 10011000 0.080377 1.143671 1.730632 11 1 10011000 0.080410 -1.150109 1.719134 12 1 10011000 -1.565781 -2.500816 0.323210 13 1 10011000 -1.524042 1.128662 2.495743 14 1 10011000 -1.521228 -1.139701 2.490049 15 6 10061000 1.095790 -0.682680 -1.306305 16 6 10061000 1.091295 0.673351 -1.308289 17 6 10061003 2.421297 0.002212 0.357344 18 1 10011000 3.527012 0.005992 0.256818 19 1 10011000 2.158703 0.002585 1.434818 20 8 10081000 1.883956 -1.164117 -0.279068 21 8 10081000 1.875748 1.163058 -0.282116 22 1 10011000 0.548555 -1.308808 -1.997897 23 1 10011000 0.540112 1.293799 -2.001857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386557 0.000000 3 C 2.422956 1.388593 0.000000 4 C 2.932990 2.540752 1.504175 0.000000 5 C 2.540814 2.933058 2.581774 1.548481 0.000000 6 C 1.388600 2.422968 2.843407 2.581762 1.504195 7 H 1.082495 2.134823 3.392443 4.015397 3.513236 8 H 2.134829 1.082496 2.136746 3.513178 4.015465 9 H 3.389144 2.132179 1.082552 2.232527 3.568573 10 H 3.724303 3.268888 2.130373 1.108602 2.186510 11 H 3.267252 3.721706 3.324517 2.186545 1.108593 12 H 2.132175 3.389145 3.924793 3.568591 2.232535 13 H 3.684481 3.230263 2.123950 1.110844 2.178684 14 H 3.232214 3.687389 3.312067 2.178609 1.110846 15 C 3.277834 3.555435 3.786890 3.851279 3.563198 16 C 3.545540 3.272217 3.232744 3.566539 3.844965 17 C 4.700281 4.698042 4.221426 3.684153 3.684609 18 H 5.758677 5.755526 5.276327 4.745775 4.747305 19 H 4.808372 4.805395 4.109243 3.213891 3.216348 20 O 4.046257 4.426376 4.354609 3.922433 3.430713 21 O 4.416275 4.033692 3.504731 3.428797 3.917658 22 H 3.048458 3.596399 4.194972 4.428342 3.940505 23 H 3.577756 3.037122 3.183306 3.944366 4.419894 6 7 8 9 10 6 C 0.000000 7 H 2.136749 0.000000 8 H 3.392453 2.441794 0.000000 9 H 3.924792 4.261590 2.437060 0.000000 10 H 3.326998 4.783231 4.155741 2.544998 0.000000 11 H 2.130359 4.154233 4.780220 4.236659 2.293809 12 H 1.082552 2.437048 4.261583 5.005291 4.239452 13 H 3.309513 4.740924 4.116525 2.560357 1.777577 14 H 2.124088 4.118358 4.744263 4.232979 2.890612 15 C 3.232313 3.686497 4.114487 4.460545 3.686408 16 C 3.777477 4.102747 3.680908 3.615837 3.237004 17 C 4.226179 5.441043 5.437445 4.700149 2.944275 18 H 5.283006 6.439086 6.433914 5.665650 3.917363 19 H 4.116093 5.676609 5.672020 4.612419 2.389356 20 O 3.515009 4.596141 5.176309 5.067568 3.552137 21 O 4.348543 5.165792 4.581515 3.737450 2.697199 22 H 3.182560 3.137579 4.031704 4.942278 4.487290 23 H 4.179074 4.008555 3.125521 3.366583 3.763691 11 12 13 14 15 11 H 0.000000 12 H 2.546165 0.000000 13 H 2.893127 4.230219 0.000000 14 H 1.777544 2.559260 2.268372 0.000000 15 C 3.225332 3.611771 4.959843 4.633568 0.000000 16 C 3.675892 4.449401 4.638744 4.953766 1.356040 17 C 2.943139 4.707770 4.626807 4.625570 2.234675 18 H 3.918418 5.676709 5.637935 5.637789 2.971273 19 H 2.393500 4.623254 3.994524 3.995025 3.018796 20 O 2.691800 3.748358 4.956901 4.389065 1.381377 21 O 3.546686 5.063053 4.390473 4.952478 2.250344 22 H 3.749756 3.358398 5.516313 4.945125 1.081574 23 H 4.475466 4.923396 4.951405 5.508926 2.167727 16 17 18 19 20 16 C 0.000000 17 C 2.234651 0.000000 18 H 2.971135 1.110281 0.000000 19 H 3.018927 1.109011 1.805537 0.000000 20 O 2.250310 1.433205 2.087093 2.091431 0.000000 21 O 1.381380 1.433212 2.087085 2.091560 2.327191 22 H 2.167736 3.282239 3.960258 4.011965 2.181423 23 H 1.081571 3.282207 3.960003 4.012207 3.288658 21 22 23 21 O 0.000000 22 H 3.288688 0.000000 23 H 2.181405 2.602623 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7067756 0.8501953 0.8360927 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.8193829838 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0329924 ==== Energy= 3.299238374E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667635 -0.000002677 0.000334095 2 6 -0.000664624 -0.000001177 0.000329622 3 6 -0.001938644 -0.000008405 0.000980201 4 6 -0.002162693 -0.000007179 0.001087704 5 6 -0.002144290 0.000014814 0.001082297 6 6 -0.001933674 0.000010569 0.000984464 7 1 -0.000000547 0.000000662 0.000002977 8 1 -0.000000029 -0.000001398 0.000002295 9 1 -0.000195660 -0.000001077 0.000101029 10 1 -0.000176788 -0.000014014 0.000079565 11 1 -0.000174460 0.000016511 0.000076813 12 1 -0.000194946 0.000001238 0.000101707 13 1 -0.000180324 0.000004887 0.000090326 14 1 -0.000176278 -0.000005770 0.000090761 15 6 0.001875687 0.000001416 -0.000983707 16 6 0.001879078 0.000003667 -0.000980623 17 6 0.001320708 -0.000006122 -0.000516565 18 1 0.000112487 -0.000000956 0.000045652 19 1 0.000015320 -0.000000570 -0.000074090 20 8 0.002535213 -0.000006919 -0.001332694 21 8 0.002553161 0.000001551 -0.001333299 22 1 0.000159325 0.000000367 -0.000084626 23 1 0.000159611 0.000000583 -0.000083905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553161 RMS 0.000851184 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 67 Maximum DWI gradient std dev = 0.001473444 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 9.08614 # 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 10061000 -2.119871 -0.687867 -0.652961 2 6 10061000 -2.117375 0.698635 -0.649343 3 6 10061000 -1.562642 1.423313 0.397138 4 6 10061003 -0.967202 0.771575 1.614965 5 6 10061003 -0.967349 -0.776800 1.609642 6 6 10061000 -1.567330 -1.420004 0.389486 7 1 10011000 -2.547690 -1.212521 -1.497655 8 1 10011000 -2.543028 1.229235 -1.491413 9 1 10011000 -1.568216 2.504459 0.342260 10 1 10011000 0.070695 1.142816 1.735052 11 1 10011000 0.070863 -1.149118 1.723390 12 1 10011000 -1.576596 -2.500816 0.328824 13 1 10011000 -1.534431 1.128909 2.500744 14 1 10011000 -1.531379 -1.140002 2.495080 15 6 10061000 1.104656 -0.682679 -1.310914 16 6 10061000 1.100178 0.673374 -1.312884 17 6 10061003 2.427646 0.002183 0.354835 18 1 10011000 3.533795 0.005940 0.259148 19 1 10011000 2.159551 0.002558 1.431024 20 8 10081000 1.892967 -1.164143 -0.283776 21 8 10081000 1.884823 1.163066 -0.286827 22 1 10011000 0.557506 -1.308776 -2.002597 23 1 10011000 0.549081 1.293822 -2.006517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386509 0.000000 3 C 2.422868 1.388527 0.000000 4 C 2.932935 2.540730 1.504133 0.000000 5 C 2.540785 2.932998 2.581673 1.548384 0.000000 6 C 1.388533 2.422880 2.843331 2.581661 1.504151 7 H 1.082496 2.134788 3.392370 4.015344 3.513207 8 H 2.134793 1.082497 2.136691 3.513157 4.015405 9 H 3.389061 2.132100 1.082552 2.232461 3.568467 10 H 3.721906 3.266540 2.129902 1.108815 2.185907 11 H 3.264830 3.719198 3.323354 2.185954 1.108803 12 H 2.132097 3.389062 3.924748 3.568483 2.232467 13 H 3.686363 3.232338 2.124295 1.110874 2.178846 14 H 3.234333 3.689359 3.312540 2.178767 1.110876 15 C 3.290973 3.567518 3.803567 3.868879 3.582138 16 C 3.557695 3.285357 3.252260 3.585527 3.862491 17 C 4.708687 4.706446 4.236013 3.702011 3.702343 18 H 5.768644 5.765492 5.291659 4.762710 4.764117 19 H 4.809692 4.806718 4.116089 3.225183 3.227508 20 O 4.057833 4.436938 4.370333 3.941166 3.452025 21 O 4.426916 4.045331 3.524281 3.450235 3.936313 22 H 3.061927 3.607767 4.209283 4.442899 3.956823 23 H 3.589222 3.050600 3.202140 3.960681 4.434371 6 7 8 9 10 6 C 0.000000 7 H 2.136693 0.000000 8 H 3.392379 2.441768 0.000000 9 H 3.924748 4.261525 2.436968 0.000000 10 H 3.325917 4.780580 4.153203 2.545578 0.000000 11 H 2.129872 4.151623 4.777441 4.235885 2.291964 12 H 1.082553 2.436956 4.261518 5.005300 4.238762 13 H 3.309903 4.743015 4.118817 2.559753 1.778456 14 H 2.124434 4.120689 4.746456 4.232976 2.890596 15 C 3.251848 3.695299 4.122329 4.476056 3.698570 16 C 3.794193 4.110679 3.689689 3.634928 3.251173 17 C 4.240713 5.446209 5.442600 4.714706 2.959943 18 H 5.298280 6.446352 6.441171 5.681551 3.932409 19 H 4.122878 5.675535 5.670946 4.619649 2.399154 20 O 3.534459 4.603833 5.183117 5.082357 3.566287 21 O 4.364288 5.172687 4.589256 3.757467 2.716517 22 H 3.201462 3.147455 4.039322 4.955583 4.496366 23 H 4.193433 4.016302 3.135386 3.386051 3.775049 11 12 13 14 15 11 H 0.000000 12 H 2.546767 0.000000 13 H 2.893208 4.230121 0.000000 14 H 1.778417 2.558618 2.268920 0.000000 15 C 3.239335 3.630906 4.977486 4.652248 0.000000 16 C 3.687808 4.464954 4.657514 4.971319 1.356062 17 C 2.958524 4.722249 4.644620 4.643179 2.234739 18 H 3.933200 5.692519 5.654443 5.654075 2.973214 19 H 2.403009 4.630391 4.007302 4.007571 3.016716 20 O 2.710905 3.768268 4.975812 4.410076 1.381396 21 O 3.560564 5.077843 4.411691 4.971274 2.250376 22 H 3.761022 3.377999 5.531599 4.961957 1.081571 23 H 4.484290 4.936760 4.968262 5.524146 2.167737 16 17 18 19 20 16 C 0.000000 17 C 2.234716 0.000000 18 H 2.973086 1.110286 0.000000 19 H 3.016835 1.109080 1.806060 0.000000 20 O 2.250344 1.433186 2.087145 2.091124 0.000000 21 O 1.381397 1.433191 2.087136 2.091236 2.327226 22 H 2.167745 3.282304 3.962607 4.009476 2.181449 23 H 1.081568 3.282274 3.962372 4.009696 3.288686 21 22 23 21 O 0.000000 22 H 3.288714 0.000000 23 H 2.181430 2.602614 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7049188 0.8437844 0.8303496 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.6753748081 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0325738 ==== Energy= 3.257375321E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000638818 -0.000002846 0.000314108 2 6 -0.000635307 -0.000000638 0.000309871 3 6 -0.001704473 -0.000008002 0.000848889 4 6 -0.001942550 -0.000006217 0.000964825 5 6 -0.001925156 0.000012540 0.000959553 6 6 -0.001701708 0.000009624 0.000853253 7 1 -0.000005926 0.000000587 0.000005272 8 1 -0.000005320 -0.000001237 0.000004625 9 1 -0.000168970 -0.000001019 0.000085927 10 1 -0.000160411 -0.000011385 0.000076055 11 1 -0.000158141 0.000013660 0.000073297 12 1 -0.000168589 0.000001140 0.000086618 13 1 -0.000165495 0.000003979 0.000077969 14 1 -0.000161573 -0.000004895 0.000078465 15 6 0.001675031 0.000001642 -0.000863075 16 6 0.001678428 0.000003115 -0.000860626 17 6 0.001216709 -0.000005209 -0.000479757 18 1 0.000102832 -0.000000852 0.000034496 19 1 0.000022226 -0.000000475 -0.000067053 20 8 0.002273276 -0.000005037 -0.001177207 21 8 0.002289665 0.000000661 -0.001178064 22 1 0.000141970 0.000000324 -0.000074011 23 1 0.000142302 0.000000539 -0.000073430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289665 RMS 0.000760042 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 67 Maximum DWI gradient std dev = 0.001537762 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 9.30401 # 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 10061000 -2.123377 -0.687855 -0.651273 2 6 10061000 -2.120859 0.698604 -0.647679 3 6 10061000 -1.571577 1.423278 0.401597 4 6 10061003 -0.977546 0.771546 1.620072 5 6 10061003 -0.977598 -0.776738 1.614718 6 6 10061000 -1.576255 -1.419962 0.393970 7 1 10011000 -2.548324 -1.212529 -1.497405 8 1 10011000 -2.543619 1.229204 -1.491207 9 1 10011000 -1.578714 2.504458 0.347574 10 1 10011000 0.060891 1.142014 1.739757 11 1 10011000 0.061205 -1.148176 1.727909 12 1 10011000 -1.587080 -2.500809 0.334184 13 1 10011000 -1.545094 1.129132 2.505580 14 1 10011000 -1.541781 -1.140287 2.499952 15 6 10061000 1.113528 -0.682676 -1.315446 16 6 10061000 1.109069 0.673397 -1.317404 17 6 10061003 2.434190 0.002156 0.352234 18 1 10011000 3.540728 0.005887 0.261093 19 1 10011000 2.160887 0.002534 1.427186 20 8 10081000 1.902015 -1.164165 -0.288433 21 8 10081000 1.893937 1.163072 -0.291488 22 1 10011000 0.566445 -1.308744 -2.007204 23 1 10011000 0.558042 1.293845 -2.011089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386465 0.000000 3 C 2.422787 1.388468 0.000000 4 C 2.932880 2.540704 1.504097 0.000000 5 C 2.540753 2.932937 2.581578 1.548293 0.000000 6 C 1.388473 2.422797 2.843254 2.581566 1.504112 7 H 1.082498 2.134757 3.392302 4.015290 3.513175 8 H 2.134762 1.082499 2.136642 3.513131 4.015345 9 H 3.388984 2.132032 1.082553 2.232406 3.568367 10 H 3.719740 3.264428 2.129491 1.109019 2.185338 11 H 3.262637 3.716909 3.322267 2.185398 1.109004 12 H 2.132028 3.388984 3.924696 3.568381 2.232410 13 H 3.688031 3.234177 2.124610 1.110902 2.178996 14 H 3.236227 3.691128 3.312981 2.178912 1.110904 15 C 3.304346 3.579819 3.820088 3.886466 3.601045 16 C 3.570076 3.298727 3.271567 3.604492 3.880002 17 C 4.717473 4.715223 4.250670 3.720123 3.720328 18 H 5.778907 5.775750 5.307014 4.779943 4.781221 19 H 4.811605 4.808630 4.123304 3.237027 3.239216 20 O 4.069681 4.447750 4.385983 3.959955 3.473364 21 O 4.437813 4.057238 3.543707 3.471709 3.955022 22 H 3.075580 3.619303 4.223436 4.457426 3.973088 23 H 3.600866 3.064263 3.220728 3.976953 4.448819 6 7 8 9 10 6 C 0.000000 7 H 2.136643 0.000000 8 H 3.392310 2.441745 0.000000 9 H 3.924695 4.261465 2.436889 0.000000 10 H 3.324923 4.778189 4.150928 2.546120 0.000000 11 H 2.129445 4.149269 4.774909 4.235138 2.290221 12 H 1.082553 2.436878 4.261457 5.005292 4.238113 13 H 3.310249 4.744864 4.120847 2.559227 1.779280 14 H 2.124750 4.122767 4.748423 4.232997 2.890563 15 C 3.271181 3.704458 4.130484 4.491283 3.711039 16 C 3.810764 4.118937 3.698819 3.653644 3.265657 17 C 4.255329 5.451794 5.448165 4.729158 2.976079 18 H 5.313588 6.453945 6.448747 5.697282 3.947974 19 H 4.130044 5.675057 5.670460 4.627073 2.409585 20 O 3.553797 4.611883 5.190236 5.096938 3.580748 21 O 4.379971 5.179903 4.597347 3.777170 2.736139 22 H 3.220120 3.157680 4.047213 4.968621 4.505721 23 H 4.207646 4.024337 3.145593 3.405085 3.786695 11 12 13 14 15 11 H 0.000000 12 H 2.547337 0.000000 13 H 2.893285 4.230034 0.000000 14 H 1.779235 2.558050 2.269428 0.000000 15 C 3.253627 3.649681 4.995114 4.670903 0.000000 16 C 3.700011 4.480240 4.676268 4.988854 1.356082 17 C 2.974357 4.736641 4.662797 4.661138 2.234793 18 H 3.948480 5.708177 5.671418 5.670811 2.975045 19 H 2.413137 4.637740 4.020752 4.020773 3.014715 20 O 2.730288 3.787882 4.994825 4.431184 1.381413 21 O 3.574736 5.092442 4.433021 4.990166 2.250403 22 H 3.772549 3.397174 5.546806 4.978700 1.081568 23 H 4.493375 4.949874 4.985039 5.539291 2.167745 16 17 18 19 20 16 C 0.000000 17 C 2.234771 0.000000 18 H 2.974926 1.110291 0.000000 19 H 3.014823 1.109152 1.806584 0.000000 20 O 2.250374 1.433167 2.087195 2.090826 0.000000 21 O 1.381414 1.433171 2.087186 2.090921 2.327254 22 H 2.167752 3.282358 3.964818 4.007086 2.181473 23 H 1.081566 3.282330 3.964601 4.007285 3.288711 21 22 23 21 O 0.000000 22 H 3.288737 0.000000 23 H 2.181455 2.602606 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7031696 0.8374028 0.8245962 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.5313568746 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0322007 ==== Energy= 3.220067411E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000606693 -0.000002862 0.000293104 2 6 -0.000602583 -0.000000278 0.000289020 3 6 -0.001493664 -0.000007373 0.000732780 4 6 -0.001735747 -0.000005350 0.000851488 5 6 -0.001719178 0.000010456 0.000846263 6 6 -0.001493026 0.000008507 0.000737253 7 1 -0.000010229 0.000000523 0.000006995 8 1 -0.000009520 -0.000001094 0.000006372 9 1 -0.000145507 -0.000000924 0.000072864 10 1 -0.000144805 -0.000009077 0.000071660 11 1 -0.000142575 0.000011157 0.000068865 12 1 -0.000145448 0.000001011 0.000073570 13 1 -0.000150703 0.000003183 0.000067028 14 1 -0.000146867 -0.000004147 0.000067583 15 6 0.001491277 0.000001762 -0.000755265 16 6 0.001494641 0.000002675 -0.000753406 17 6 0.001113316 -0.000004360 -0.000441049 18 1 0.000093461 -0.000000753 0.000025536 19 1 0.000027134 -0.000000388 -0.000060258 20 8 0.002029515 -0.000003529 -0.001035241 21 8 0.002044430 0.000000084 -0.001036383 22 1 0.000126203 0.000000279 -0.000064616 23 1 0.000126569 0.000000499 -0.000064163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044430 RMS 0.000676067 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 67 Maximum DWI gradient std dev = 0.001613251 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 9.52189 # 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 10061000 -2.127111 -0.687845 -0.649505 2 6 10061000 -2.124565 0.698575 -0.645937 3 6 10061000 -1.580383 1.423242 0.405927 4 6 10061003 -0.987932 0.771518 1.625137 5 6 10061003 -0.987882 -0.776681 1.619750 6 6 10061000 -1.585063 -1.419921 0.398329 7 1 10011000 -2.549316 -1.212537 -1.496999 8 1 10011000 -2.544555 1.229176 -1.490850 9 1 10011000 -1.588885 2.504450 0.352645 10 1 10011000 0.050981 1.141267 1.744713 11 1 10011000 0.051456 -1.147283 1.732652 12 1 10011000 -1.597259 -2.500795 0.339309 13 1 10011000 -1.555995 1.129329 2.510257 14 1 10011000 -1.552392 -1.140560 2.504672 15 6 10061000 1.122410 -0.682671 -1.319908 16 6 10061000 1.117972 0.673419 -1.321856 17 6 10061003 2.440915 0.002130 0.349552 18 1 10011000 3.547803 0.005835 0.262681 19 1 10011000 2.162692 0.002513 1.423319 20 8 10081000 1.911095 -1.164184 -0.293035 21 8 10081000 1.903083 1.163076 -0.296096 22 1 10011000 0.575383 -1.308712 -2.011730 23 1 10011000 0.567006 1.293869 -2.015584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386427 0.000000 3 C 2.422712 1.388414 0.000000 4 C 2.932825 2.540675 1.504066 0.000000 5 C 2.540719 2.932877 2.581488 1.548208 0.000000 6 C 1.388419 2.422721 2.843176 2.581478 1.504079 7 H 1.082499 2.134729 3.392239 4.015236 3.513142 8 H 2.134734 1.082500 2.136598 3.513104 4.015286 9 H 3.388914 2.131972 1.082554 2.232360 3.568273 10 H 3.717797 3.262543 2.129133 1.109213 2.184805 11 H 3.260662 3.714828 3.321250 2.184877 1.109197 12 H 2.131968 3.388913 3.924639 3.568286 2.232362 13 H 3.689497 3.235797 2.124897 1.110928 2.179135 14 H 3.237914 3.692714 3.313396 2.179045 1.110930 15 C 3.317959 3.592342 3.836465 3.904036 3.619911 16 C 3.582689 3.312333 3.290682 3.623427 3.897493 17 C 4.726631 4.724367 4.265393 3.738458 3.738529 18 H 5.789466 5.786297 5.322391 4.797442 4.798583 19 H 4.814105 4.811122 4.130880 3.249390 3.251437 20 O 4.081798 4.458807 4.401560 3.978779 3.494706 21 O 4.448963 4.069410 3.563013 3.493197 3.973764 22 H 3.089434 3.631020 4.237448 4.471925 3.989298 23 H 3.612703 3.078126 3.239094 3.993186 4.463239 6 7 8 9 10 6 C 0.000000 7 H 2.136599 0.000000 8 H 3.392246 2.441725 0.000000 9 H 3.924638 4.261408 2.436822 0.000000 10 H 3.324015 4.776048 4.148904 2.546622 0.000000 11 H 2.129072 4.147158 4.772609 4.234418 2.288582 12 H 1.082554 2.436811 4.261401 5.005270 4.237508 13 H 3.310553 4.746485 4.122630 2.558775 1.780048 14 H 2.125039 4.124610 4.750182 4.233042 2.890514 15 C 3.290332 3.713986 4.138962 4.506250 3.723790 16 C 3.827206 4.127531 3.708305 3.672016 3.280426 17 C 4.270025 5.457799 5.454139 4.743512 2.992640 18 H 5.328930 6.461869 6.456644 5.712857 3.964011 19 H 4.137583 5.675176 5.670560 4.634691 2.420615 20 O 3.573025 4.620295 5.197667 5.111324 3.595489 21 O 4.395596 5.187443 4.605789 3.796576 2.756022 22 H 3.238561 3.168270 4.055391 4.981418 4.515336 23 H 4.221733 4.032674 3.156159 3.423723 3.798606 11 12 13 14 15 11 H 0.000000 12 H 2.547874 0.000000 13 H 2.893360 4.229955 0.000000 14 H 1.779997 2.557548 2.269898 0.000000 15 C 3.268169 3.668130 5.012720 4.689524 0.000000 16 C 3.712470 4.495285 4.695002 5.006363 1.356099 17 C 2.990591 4.750957 4.681294 4.679400 2.234838 18 H 3.964207 5.723699 5.688812 5.687946 2.976769 19 H 2.423847 4.645306 4.034821 4.034574 3.012799 20 O 2.749900 3.807222 5.013916 4.452354 1.381429 21 O 3.589165 5.106867 4.454433 5.009126 2.250427 22 H 3.784304 3.415965 5.561940 4.995356 1.081566 23 H 4.502698 4.962765 5.001744 5.554368 2.167752 16 17 18 19 20 16 C 0.000000 17 C 2.234817 0.000000 18 H 2.976659 1.110297 0.000000 19 H 3.012895 1.109227 1.807104 0.000000 20 O 2.250400 1.433149 2.087242 2.090539 0.000000 21 O 1.381429 1.433150 2.087232 2.090620 2.327276 22 H 2.167758 3.282403 3.966896 4.004801 2.181497 23 H 1.081564 3.282376 3.966695 4.004981 3.288734 21 22 23 21 O 0.000000 22 H 3.288758 0.000000 23 H 2.181479 2.602597 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7015220 0.8310531 0.8188373 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.3873872478 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0318695 ==== Energy= 3.186950663E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571548 -0.000002780 0.000271273 2 6 -0.000566753 -0.000000043 0.000267265 3 6 -0.001304412 -0.000006624 0.000630357 4 6 -0.001542071 -0.000004582 0.000747177 5 6 -0.001526126 0.000008563 0.000741903 6 6 -0.001305845 0.000007318 0.000634959 7 1 -0.000013508 0.000000467 0.000008196 8 1 -0.000012682 -0.000000968 0.000007587 9 1 -0.000124954 -0.000000812 0.000061604 10 1 -0.000129987 -0.000007070 0.000066582 11 1 -0.000127771 0.000008987 0.000063715 12 1 -0.000125208 0.000000869 0.000062329 13 1 -0.000136100 0.000002484 0.000057367 14 1 -0.000132307 -0.000003514 0.000057981 15 6 0.001322769 0.000001807 -0.000658683 16 6 0.001326062 0.000002318 -0.000657363 17 6 0.001011797 -0.000003574 -0.000401615 18 1 0.000084434 -0.000000658 0.000018372 19 1 0.000030396 -0.000000308 -0.000053768 20 8 0.001803110 -0.000002324 -0.000905793 21 8 0.001816627 -0.000000252 -0.000907237 22 1 0.000111845 0.000000234 -0.000056272 23 1 0.000112232 0.000000462 -0.000055935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816627 RMS 0.000598753 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 67 Maximum DWI gradient std dev = 0.001701502 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 9.73976 # 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 10061000 -2.131075 -0.687837 -0.647660 2 6 10061000 -2.128492 0.698548 -0.644122 3 6 10061000 -1.589071 1.423205 0.410134 4 6 10061003 -0.998346 0.771490 1.630153 5 6 10061003 -0.998182 -0.776628 1.624728 6 6 10061000 -1.593768 -1.419881 0.402570 7 1 10011000 -2.550669 -1.212546 -1.496441 8 1 10011000 -2.545834 1.229149 -1.490348 9 1 10011000 -1.598758 2.504436 0.357492 10 1 10011000 0.040984 1.140575 1.749884 11 1 10011000 0.041638 -1.146440 1.737574 12 1 10011000 -1.607167 -2.500779 0.344219 13 1 10011000 -1.567097 1.129500 2.514782 14 1 10011000 -1.563165 -1.140822 2.509249 15 6 10061000 1.131307 -0.682664 -1.324302 16 6 10061000 1.126893 0.673441 -1.326242 17 6 10061003 2.447811 0.002106 0.346800 18 1 10011000 3.555013 0.005784 0.263933 19 1 10011000 2.164950 0.002497 1.419434 20 8 10081000 1.920201 -1.164198 -0.297579 21 8 10081000 1.912258 1.163079 -0.300648 22 1 10011000 0.584327 -1.308680 -2.016182 23 1 10011000 0.575982 1.293893 -2.020010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386392 0.000000 3 C 2.422642 1.388366 0.000000 4 C 2.932771 2.540646 1.504039 0.000000 5 C 2.540684 2.932818 2.581405 1.548128 0.000000 6 C 1.388370 2.422651 2.843100 2.581395 1.504050 7 H 1.082501 2.134705 3.392180 4.015184 3.513109 8 H 2.134708 1.082501 2.136559 3.513075 4.015229 9 H 3.388849 2.131919 1.082555 2.232322 3.568187 10 H 3.716066 3.260870 2.128823 1.109398 2.184307 11 H 3.258886 3.712940 3.320299 2.184391 1.109379 12 H 2.131915 3.388848 3.924579 3.568198 2.232322 13 H 3.690776 3.237215 2.125156 1.110953 2.179262 14 H 3.239413 3.694134 3.313788 2.179167 1.110955 15 C 3.331817 3.605091 3.852714 3.921580 3.638726 16 C 3.595539 3.326176 3.309623 3.642324 3.914954 17 C 4.736156 4.733868 4.280181 3.756986 3.756914 18 H 5.800319 5.797129 5.337794 4.815178 4.816172 19 H 4.817185 4.814187 4.138813 3.262238 3.264137 20 O 4.094180 4.470104 4.417069 3.997619 3.516025 21 O 4.460364 4.081841 3.582203 3.514677 3.992518 22 H 3.103499 3.642925 4.251337 4.486393 4.005451 23 H 3.624742 3.092197 3.257265 4.009377 4.477629 6 7 8 9 10 6 C 0.000000 7 H 2.136560 0.000000 8 H 3.392186 2.441707 0.000000 9 H 3.924579 4.261356 2.436765 0.000000 10 H 3.323192 4.774146 4.147116 2.547081 0.000000 11 H 2.128746 4.145271 4.770525 4.233724 2.287048 12 H 1.082555 2.436753 4.261348 5.005239 4.236951 13 H 3.310815 4.747895 4.124188 2.558388 1.780762 14 H 2.125302 4.126241 4.751755 4.233111 2.890449 15 C 3.309321 3.723890 4.147766 4.520983 3.736793 16 C 3.843538 4.136469 3.718153 3.690078 3.295446 17 C 4.284801 5.464222 5.460516 4.757782 3.009581 18 H 5.344313 6.470131 6.464862 5.728295 3.980478 19 H 4.145496 5.675889 5.671242 4.642512 2.432212 20 O 3.592152 4.629069 5.205407 5.125530 3.610476 21 O 4.411170 5.195309 4.614578 3.815707 2.776123 22 H 3.256812 3.179241 4.063863 4.994001 4.525188 23 H 4.235715 4.041325 3.167091 3.442009 3.810752 11 12 13 14 15 11 H 0.000000 12 H 2.548378 0.000000 13 H 2.893438 4.229879 0.000000 14 H 1.780704 2.557103 2.270331 0.000000 15 C 3.282918 3.686291 5.030297 4.708100 0.000000 16 C 3.725146 4.510121 4.713707 5.023838 1.356114 17 C 3.007172 4.765217 4.700069 4.697915 2.234877 18 H 3.980332 5.739112 5.706581 5.705427 2.978389 19 H 2.435103 4.653101 4.049457 4.048916 3.010972 20 O 2.769686 3.826314 5.033058 4.473552 1.381444 21 O 3.603810 5.121139 4.475901 5.028126 2.250449 22 H 3.796250 3.434420 5.577005 5.011928 1.081564 23 H 4.512226 4.975465 5.018382 5.569378 2.167758 16 17 18 19 20 16 C 0.000000 17 C 2.234857 0.000000 18 H 2.978286 1.110304 0.000000 19 H 3.011057 1.109304 1.807614 0.000000 20 O 2.250423 1.433131 2.087286 2.090266 0.000000 21 O 1.381444 1.433131 2.087277 2.090332 2.327293 22 H 2.167764 3.282441 3.968843 4.002625 2.181520 23 H 1.081562 3.282415 3.968657 4.002787 3.288754 21 22 23 21 O 0.000000 22 H 3.288776 0.000000 23 H 2.181502 2.602589 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6999707 0.8247375 0.8130768 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.2435264373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0315769 ==== Energy= 3.157688511E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533843 -0.000002642 0.000248864 2 6 -0.000528276 0.000000109 0.000244860 3 6 -0.001134835 -0.000005835 0.000540133 4 6 -0.001361289 -0.000003916 0.000651401 5 6 -0.001345748 0.000006861 0.000645981 6 6 -0.001138308 0.000006133 0.000544897 7 1 -0.000015848 0.000000419 0.000008936 8 1 -0.000014891 -0.000000856 0.000008332 9 1 -0.000106993 -0.000000697 0.000051921 10 1 -0.000115968 -0.000005345 0.000061018 11 1 -0.000113738 0.000007129 0.000058039 12 1 -0.000107557 0.000000728 0.000052670 13 1 -0.000121830 0.000001871 0.000048853 14 1 -0.000118030 -0.000002985 0.000049531 15 6 0.001168044 0.000001798 -0.000571937 16 6 0.001171229 0.000002024 -0.000571105 17 6 0.000913160 -0.000002846 -0.000362358 18 1 0.000075799 -0.000000567 0.000012677 19 1 0.000032308 -0.000000236 -0.000047626 20 8 0.001593282 -0.000001363 -0.000787957 21 8 0.001605471 -0.000000403 -0.000789701 22 1 0.000098730 0.000000191 -0.000048831 23 1 0.000099129 0.000000428 -0.000048597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605471 RMS 0.000527629 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 67 Maximum DWI gradient std dev = 0.001804389 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 9.95764 # 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 10061000 -2.135268 -0.687831 -0.645743 2 6 10061000 -2.132636 0.698523 -0.642238 3 6 10061000 -1.597652 1.423169 0.414227 4 6 10061003 -1.008771 0.771464 1.635114 5 6 10061003 -1.008482 -0.776581 1.629643 6 6 10061000 -1.602386 -1.419844 0.406703 7 1 10011000 -2.552385 -1.212556 -1.495736 8 1 10011000 -2.547452 1.229123 -1.489707 9 1 10011000 -1.608363 2.504417 0.362134 10 1 10011000 0.030915 1.139940 1.755231 11 1 10011000 0.031772 -1.145645 1.742624 12 1 10011000 -1.616842 -2.500761 0.348935 13 1 10011000 -1.578362 1.129643 2.519164 14 1 10011000 -1.574051 -1.141077 2.513694 15 6 10061000 1.140222 -0.682656 -1.328631 16 6 10061000 1.135833 0.673463 -1.330566 17 6 10061003 2.454871 0.002085 0.343986 18 1 10011000 3.562353 0.005735 0.264868 19 1 10011000 2.167649 0.002484 1.415542 20 8 10081000 1.929330 -1.164209 -0.302062 21 8 10081000 1.921458 1.163081 -0.305143 22 1 10011000 0.593287 -1.308649 -2.020565 23 1 10011000 0.584978 1.293918 -2.024373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386361 0.000000 3 C 2.422579 1.388322 0.000000 4 C 2.932720 2.540616 1.504017 0.000000 5 C 2.540650 2.932763 2.581328 1.548054 0.000000 6 C 1.388326 2.422586 2.843027 2.581318 1.504025 7 H 1.082502 2.134682 3.392126 4.015134 3.513076 8 H 2.134686 1.082503 2.136525 3.513047 4.015174 9 H 3.388790 2.131873 1.082556 2.232290 3.568106 10 H 3.714535 3.259396 2.128553 1.109572 2.183843 11 H 3.257292 3.711224 3.319407 2.183940 1.109550 12 H 2.131869 3.388788 3.924520 3.568117 2.232288 13 H 3.691881 3.238448 2.125391 1.110976 2.179380 14 H 3.240747 3.695410 3.314163 2.179278 1.110978 15 C 3.345923 3.618064 3.868851 3.939089 3.657477 16 C 3.608629 3.340256 3.328409 3.661174 3.932372 17 C 4.746043 4.743720 4.295038 3.775682 3.775453 18 H 5.811465 5.808244 5.353231 4.833125 4.833959 19 H 4.820843 4.817819 4.147104 3.275544 3.277284 20 O 4.106824 4.481635 4.432515 4.016456 3.537298 21 O 4.472014 4.094523 3.601288 3.536129 4.011263 22 H 3.117781 3.655021 4.265120 4.500828 4.021539 23 H 3.636989 3.106480 3.275264 4.025525 4.491984 6 7 8 9 10 6 C 0.000000 7 H 2.136525 0.000000 8 H 3.392131 2.441691 0.000000 9 H 3.924519 4.261308 2.436715 0.000000 10 H 3.322453 4.772469 4.145546 2.547498 0.000000 11 H 2.128460 4.143588 4.768636 4.233054 2.285620 12 H 1.082556 2.436704 4.261300 5.005203 4.236446 13 H 3.311035 4.749109 4.125540 2.558062 1.781423 14 H 2.125542 4.127684 4.753165 4.233204 2.890367 15 C 3.328172 3.734175 4.156896 4.535509 3.750017 16 C 3.859777 4.145757 3.728361 3.707862 3.310678 17 C 4.299668 5.471064 5.467292 4.771987 3.026861 18 H 5.359750 6.478732 6.473402 5.743621 3.997332 19 H 4.153786 5.677199 5.672504 4.650549 2.444347 20 O 3.611193 4.638207 5.213455 5.139576 3.625678 21 O 4.426703 5.203502 4.623711 3.834589 2.796396 22 H 3.274900 3.190600 4.072632 5.006395 4.535249 23 H 4.249611 4.050298 3.178393 3.459982 3.823102 11 12 13 14 15 11 H 0.000000 12 H 2.548850 0.000000 13 H 2.893523 4.229799 0.000000 14 H 1.781359 2.556708 2.270730 0.000000 15 C 3.297821 3.704205 5.047836 4.726615 0.000000 16 C 3.737994 4.524781 4.732375 5.041266 1.356127 17 C 3.024050 4.779447 4.719083 4.716637 2.234909 18 H 3.996803 5.754446 5.724680 5.723202 2.979905 19 H 2.446866 4.661144 4.064611 4.063741 3.009237 20 O 2.789589 3.845192 5.052224 4.494741 1.381458 21 O 3.618629 5.135282 4.497395 5.047135 2.250467 22 H 3.808341 3.452583 5.591999 5.028413 1.081563 23 H 4.521921 4.988005 5.034953 5.584323 2.167763 16 17 18 19 20 16 C 0.000000 17 C 2.234890 0.000000 18 H 2.979810 1.110311 0.000000 19 H 3.009313 1.109382 1.808110 0.000000 20 O 2.250443 1.433113 2.087329 2.090008 0.000000 21 O 1.381458 1.433112 2.087319 2.090061 2.327306 22 H 2.167768 3.282472 3.970662 4.000565 2.181542 23 H 1.081561 3.282447 3.970491 4.000709 3.288773 21 22 23 21 O 0.000000 22 H 3.288793 0.000000 23 H 2.181525 2.602582 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6985115 0.8184578 0.8073183 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.0998364713 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0313197 ==== Energy= 3.131969531E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494164 -0.000002477 0.000226162 2 6 -0.000487729 0.000000206 0.000222090 3 6 -0.000983005 -0.000005064 0.000460679 4 6 -0.001193138 -0.000003354 0.000563695 5 6 -0.001177757 0.000005344 0.000558021 6 6 -0.000988523 0.000005006 0.000465647 7 1 -0.000017354 0.000000375 0.000009282 8 1 -0.000016251 -0.000000757 0.000008674 9 1 -0.000091311 -0.000000590 0.000043600 10 1 -0.000102759 -0.000003877 0.000055158 11 1 -0.000100480 0.000005559 0.000052019 12 1 -0.000092186 0.000000598 0.000044382 13 1 -0.000108030 0.000001332 0.000041362 14 1 -0.000104167 -0.000002551 0.000042112 15 6 0.001025807 0.000001751 -0.000493819 16 6 0.001028852 0.000001779 -0.000493424 17 6 0.000818169 -0.000002170 -0.000323953 18 1 0.000067592 -0.000000481 0.000008185 19 1 0.000033117 -0.000000169 -0.000041859 20 8 0.001399283 -0.000000595 -0.000680900 21 8 0.001410207 -0.000000410 -0.000682937 22 1 0.000086713 0.000000150 -0.000042160 23 1 0.000087114 0.000000395 -0.000042017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410207 RMS 0.000462260 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000063 at pt 67 Maximum DWI gradient std dev = 0.001924259 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 10.17551 # 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 10061000 -2.139690 -0.687827 -0.643757 2 6 10061000 -2.136993 0.698499 -0.640293 3 6 10061000 -1.606142 1.423133 0.418212 4 6 10061003 -1.019196 0.771436 1.640012 5 6 10061003 -1.018763 -0.776539 1.634485 6 6 10061000 -1.610936 -1.419811 0.410736 7 1 10011000 -2.554466 -1.212565 -1.494889 8 1 10011000 -2.549405 1.229099 -1.488936 9 1 10011000 -1.617731 2.504396 0.366590 10 1 10011000 0.020790 1.139365 1.760716 11 1 10011000 0.021884 -1.144893 1.747748 12 1 10011000 -1.626325 -2.500743 0.353480 13 1 10011000 -1.589754 1.129755 2.523408 14 1 10011000 -1.584996 -1.141329 2.518017 15 6 10061000 1.149157 -0.682646 -1.332895 16 6 10061000 1.144796 0.673485 -1.334829 17 6 10061003 2.462088 0.002067 0.341119 18 1 10011000 3.569821 0.005687 0.265499 19 1 10011000 2.170781 0.002478 1.411652 20 8 10081000 1.938480 -1.164216 -0.306481 21 8 10081000 1.930679 1.163084 -0.309577 22 1 10011000 0.602265 -1.308617 -2.024881 23 1 10011000 0.593998 1.293944 -2.028677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386333 0.000000 3 C 2.422520 1.388283 0.000000 4 C 2.932671 2.540587 1.503997 0.000000 5 C 2.540617 2.932711 2.581257 1.547986 0.000000 6 C 1.388286 2.422527 2.842958 2.581248 1.504004 7 H 1.082504 2.134663 3.392076 4.015087 3.513045 8 H 2.134666 1.082504 2.136495 3.513020 4.015123 9 H 3.388736 2.131832 1.082557 2.232263 3.568033 10 H 3.713192 3.258103 2.128321 1.109735 2.183413 11 H 3.255858 3.709661 3.318567 2.183523 1.109711 12 H 2.131828 3.388734 3.924462 3.568043 2.232260 13 H 3.692827 3.239514 2.125603 1.110998 2.179489 14 H 3.241938 3.696564 3.314527 2.179379 1.110999 15 C 3.360276 3.631260 3.884888 3.956551 3.676145 16 C 3.621960 3.354571 3.347056 3.679964 3.949732 17 C 4.756290 4.753918 4.309972 3.794521 3.794120 18 H 5.822906 5.819638 5.368712 4.851262 4.851918 19 H 4.825080 4.822017 4.155759 3.289286 3.290853 20 O 4.119729 4.493397 4.447909 4.035273 3.558500 21 O 4.483911 4.107454 3.620277 3.557535 4.029978 22 H 3.132284 3.667307 4.278811 4.515219 4.037549 23 H 3.649447 3.120974 3.293109 4.041619 4.506290 6 7 8 9 10 6 C 0.000000 7 H 2.136494 0.000000 8 H 3.392080 2.441677 0.000000 9 H 3.924461 4.261264 2.436673 0.000000 10 H 3.321800 4.771004 4.144176 2.547872 0.000000 11 H 2.128211 4.142083 4.766916 4.232404 2.284295 12 H 1.082557 2.436661 4.261256 5.005164 4.235999 13 H 3.311211 4.750141 4.126706 2.557789 1.782033 14 H 2.125760 4.128966 4.754439 4.233323 2.890263 15 C 3.346906 3.744847 4.166351 4.549853 3.763425 16 C 3.875944 4.155399 3.738926 3.725401 3.326083 17 C 4.314639 5.478327 5.474465 4.786149 3.044443 18 H 5.375257 6.487680 6.482261 5.758860 4.014539 19 H 4.162467 5.679109 5.674343 4.658817 2.456994 20 O 3.630163 4.647710 5.221806 5.153481 3.641060 21 O 4.442211 5.212025 4.633185 3.853250 2.816798 22 H 3.292849 3.202353 4.081699 5.018624 4.545490 23 H 4.263442 4.059598 3.190063 3.477678 3.835617 11 12 13 14 15 11 H 0.000000 12 H 2.549295 0.000000 13 H 2.893622 4.229709 0.000000 14 H 1.781962 2.556351 2.271096 0.000000 15 C 3.312821 3.721914 5.065324 4.745051 0.000000 16 C 3.750961 4.539297 4.750993 5.058629 1.356139 17 C 3.041171 4.793677 4.738300 4.735518 2.234937 18 H 4.013572 5.769738 5.743074 5.741222 2.981322 19 H 2.459102 4.669461 4.080243 4.078995 3.007600 20 O 2.809550 3.863896 5.071391 4.515882 1.381472 21 O 3.633572 5.149326 4.518890 5.066121 2.250484 22 H 3.820521 3.470502 5.606919 5.044801 1.081561 23 H 4.531735 5.000416 5.051455 5.599195 2.167769 16 17 18 19 20 16 C 0.000000 17 C 2.234918 0.000000 18 H 2.981233 1.110317 0.000000 19 H 3.007666 1.109460 1.808588 0.000000 20 O 2.250461 1.433097 2.087369 2.089765 0.000000 21 O 1.381471 1.433094 2.087359 2.089805 2.327315 22 H 2.167773 3.282498 3.972358 3.998622 2.181564 23 H 1.081560 3.282474 3.972200 3.998749 3.288790 21 22 23 21 O 0.000000 22 H 3.288809 0.000000 23 H 2.181547 2.602577 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6971412 0.8122156 0.8015649 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.9563804073 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0310951 ==== Energy= 3.109505345E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453171 -0.000002303 0.000203468 2 6 -0.000445751 0.000000268 0.000199251 3 6 -0.000847004 -0.000004350 0.000390645 4 6 -0.001037319 -0.000002898 0.000483614 5 6 -0.001021822 0.000004002 0.000477565 6 6 -0.000854623 0.000003967 0.000395876 7 1 -0.000018149 0.000000334 0.000009303 8 1 -0.000016879 -0.000000668 0.000008681 9 1 -0.000077605 -0.000000494 0.000036443 10 1 -0.000090368 -0.000002639 0.000049179 11 1 -0.000087997 0.000004252 0.000045824 12 1 -0.000078798 0.000000483 0.000037267 13 1 -0.000094822 0.000000855 0.000034772 14 1 -0.000090832 -0.000002204 0.000035607 15 6 0.000894922 0.000001680 -0.000423284 16 6 0.000897794 0.000001571 -0.000423280 17 6 0.000727374 -0.000001537 -0.000286882 18 1 0.000059834 -0.000000399 0.000004682 19 1 0.000033031 -0.000000109 -0.000036481 20 8 0.001220368 0.000000022 -0.000583847 21 8 0.001230087 -0.000000307 -0.000586171 22 1 0.000075668 0.000000111 -0.000036147 23 1 0.000076063 0.000000363 -0.000036085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230087 RMS 0.000402240 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 67 Maximum DWI gradient std dev = 0.002064243 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 10.39339 # 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 10061000 -2.144345 -0.687824 -0.641707 2 6 10061000 -2.141562 0.698477 -0.638291 3 6 10061000 -1.614553 1.423097 0.422096 4 6 10061003 -1.029608 0.771408 1.644839 5 6 10061003 -1.029005 -0.776504 1.639242 6 6 10061000 -1.619441 -1.419782 0.414680 7 1 10011000 -2.556918 -1.212574 -1.493904 8 1 10011000 -2.551686 1.229077 -1.488043 9 1 10011000 -1.626893 2.504372 0.370874 10 1 10011000 0.010626 1.138850 1.766303 11 1 10011000 0.011999 -1.144181 1.752887 12 1 10011000 -1.635662 -2.500727 0.357875 13 1 10011000 -1.601240 1.129832 2.527521 14 1 10011000 -1.595942 -1.141586 2.522227 15 6 10061000 1.158112 -0.682635 -1.337093 16 6 10061000 1.153780 0.673507 -1.339028 17 6 10061003 2.469461 0.002053 0.338203 18 1 10011000 3.577419 0.005641 0.265836 19 1 10011000 2.174344 0.002478 1.407773 20 8 10081000 1.947650 -1.164218 -0.310832 21 8 10081000 1.939923 1.163088 -0.313948 22 1 10011000 0.611262 -1.308587 -2.029127 23 1 10011000 0.603042 1.293970 -2.032918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386308 0.000000 3 C 2.422467 1.388248 0.000000 4 C 2.932625 2.540559 1.503981 0.000000 5 C 2.540586 2.932662 2.581193 1.547923 0.000000 6 C 1.388250 2.422473 2.842892 2.581184 1.503986 7 H 1.082505 2.134645 3.392030 4.015043 3.513016 8 H 2.134648 1.082506 2.136468 3.512995 4.015075 9 H 3.388687 2.131797 1.082558 2.232241 3.567965 10 H 3.712028 3.256978 2.128120 1.109888 2.183015 11 H 3.254560 3.708226 3.317769 2.183140 1.109861 12 H 2.131793 3.388685 3.924406 3.567975 2.232236 13 H 3.693623 3.240429 2.125793 1.111018 2.179590 14 H 3.243012 3.697621 3.314889 2.179470 1.111019 15 C 3.374879 3.644673 3.900836 3.973949 3.694707 16 C 3.635534 3.369115 3.365578 3.698679 3.967011 17 C 4.766903 4.764460 4.324995 3.813488 3.812889 18 H 5.834647 5.831312 5.384252 4.869573 4.870025 19 H 4.829902 4.826783 4.164788 3.303446 3.304820 20 O 4.132898 4.505387 4.463259 4.054055 3.579607 21 O 4.496059 4.120629 3.639185 3.578878 4.048642 22 H 3.147006 3.679778 4.292417 4.529554 4.053458 23 H 3.662118 3.135673 3.310815 4.057648 4.520531 6 7 8 9 10 6 C 0.000000 7 H 2.136466 0.000000 8 H 3.392033 2.441664 0.000000 9 H 3.924406 4.261224 2.436636 0.000000 10 H 3.321234 4.769740 4.142988 2.548203 0.000000 11 H 2.127992 4.140732 4.765340 4.231769 2.283070 12 H 1.082558 2.436624 4.261216 5.005124 4.235617 13 H 3.311338 4.751005 4.127706 2.557566 1.782595 14 H 2.125959 4.130111 4.755603 4.233472 2.890132 15 C 3.365545 3.755911 4.176126 4.564036 3.776983 16 C 3.892057 4.165401 3.749846 3.742724 3.341621 17 C 4.329733 5.486020 5.482033 4.800290 3.062295 18 H 5.390857 6.496985 6.491442 5.774041 4.032069 19 H 4.171554 5.681630 5.676764 4.667337 2.470134 20 O 3.649085 4.657588 5.230460 5.167266 3.656594 21 O 4.457711 5.220885 4.642996 3.871719 2.837291 22 H 3.310678 3.214505 4.091057 5.030706 4.555876 23 H 4.277220 4.069231 3.202094 3.495125 3.848259 11 12 13 14 15 11 H 0.000000 12 H 2.549718 0.000000 13 H 2.893741 4.229599 0.000000 14 H 1.782516 2.556024 2.271430 0.000000 15 C 3.327848 3.739458 5.082746 4.763381 0.000000 16 C 3.763986 4.553705 4.769547 5.075906 1.356150 17 C 3.058481 4.807945 4.757690 4.754511 2.234961 18 H 4.030587 5.785029 5.761730 5.759435 2.982642 19 H 2.471774 4.678083 4.096315 4.094624 3.006060 20 O 2.829502 3.882467 5.090534 4.536935 1.381486 21 O 3.648587 5.163303 4.540363 5.085051 2.250499 22 H 3.832725 3.488215 5.621752 5.061073 1.081560 23 H 4.541611 5.012725 5.067879 5.613983 2.167774 16 17 18 19 20 16 C 0.000000 17 C 2.234943 0.000000 18 H 2.982559 1.110324 0.000000 19 H 3.006118 1.109538 1.809047 0.000000 20 O 2.250478 1.433082 2.087406 2.089539 0.000000 21 O 1.381485 1.433077 2.087396 2.089567 2.327321 22 H 2.167778 3.282520 3.973933 3.996799 2.181585 23 H 1.081559 3.282496 3.973786 3.996910 3.288805 21 22 23 21 O 0.000000 22 H 3.288823 0.000000 23 H 2.181568 2.602573 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6958581 0.8060118 0.7958187 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.8132223732 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0309003 ==== Energy= 3.090028696E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411549 -0.000002128 0.000181071 2 6 -0.000402991 0.000000305 0.000176622 3 6 -0.000724984 -0.000003716 0.000328791 4 6 -0.000893491 -0.000002550 0.000410727 5 6 -0.000877558 0.000002820 0.000404161 6 6 -0.000734826 0.000003030 0.000334362 7 1 -0.000018356 0.000000296 0.000009063 8 1 -0.000016893 -0.000000589 0.000008418 9 1 -0.000065587 -0.000000413 0.000030267 10 1 -0.000078801 -0.000001603 0.000043240 11 1 -0.000076283 0.000003183 0.000039597 12 1 -0.000067119 0.000000384 0.000031146 13 1 -0.000082315 0.000000430 0.000028973 14 1 -0.000078120 -0.000001940 0.000029910 15 6 0.000774393 0.000001591 -0.000359436 16 6 0.000777064 0.000001392 -0.000359785 17 6 0.000641155 -0.000000937 -0.000251484 18 1 0.000052538 -0.000000319 0.000001991 19 1 0.000032226 -0.000000053 -0.000031494 20 8 0.001055787 0.000000527 -0.000496063 21 8 0.001064351 -0.000000116 -0.000498673 22 1 0.000065488 0.000000076 -0.000030697 23 1 0.000065869 0.000000330 -0.000030707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064351 RMS 0.000347191 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 67 Maximum DWI gradient std dev = 0.002228786 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 10.61127 # 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 10061000 -2.149238 -0.687824 -0.639597 2 6 10061000 -2.146339 0.698455 -0.636239 3 6 10061000 -1.622899 1.423061 0.425882 4 6 10061003 -1.039994 0.771378 1.649585 5 6 10061003 -1.039186 -0.776476 1.643900 6 6 10061000 -1.627923 -1.419757 0.418540 7 1 10011000 -2.559753 -1.212582 -1.492783 8 1 10011000 -2.554293 1.229057 -1.487037 9 1 10011000 -1.635874 2.504346 0.375000 10 1 10011000 0.000433 1.138399 1.771960 11 1 10011000 0.002149 -1.143501 1.757973 12 1 10011000 -1.644898 -2.500714 0.362140 13 1 10011000 -1.612795 1.129867 2.531506 14 1 10011000 -1.606823 -1.141855 2.526335 15 6 10061000 1.167085 -0.682622 -1.341216 16 6 10061000 1.162786 0.673530 -1.343158 17 6 10061003 2.476994 0.002044 0.335243 18 1 10011000 3.585150 0.005600 0.265884 19 1 10011000 2.178339 0.002487 1.403910 20 8 10081000 1.956844 -1.164217 -0.315112 21 8 10081000 1.949192 1.163093 -0.318254 22 1 10011000 0.620273 -1.308558 -2.033295 23 1 10011000 0.612105 1.293996 -2.037089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386286 0.000000 3 C 2.422418 1.388216 0.000000 4 C 2.932583 2.540533 1.503967 0.000000 5 C 2.540557 2.932617 2.581134 1.547865 0.000000 6 C 1.388218 2.422424 2.842832 2.581125 1.503971 7 H 1.082507 2.134629 3.391988 4.015002 3.512989 8 H 2.134633 1.082508 2.136444 3.512971 4.015032 9 H 3.388642 2.131765 1.082560 2.232223 3.567904 10 H 3.711034 3.256010 2.127948 1.110030 2.182648 11 H 3.253375 3.706893 3.317000 2.182790 1.109999 12 H 2.131761 3.388640 3.924354 3.567914 2.232216 13 H 3.694275 3.241203 2.125963 1.111036 2.179683 14 H 3.243992 3.698607 3.315261 2.179552 1.111037 15 C 3.389734 3.658298 3.916701 3.991266 3.713134 16 C 3.649354 3.383883 3.383982 3.717300 3.984183 17 C 4.777892 4.775350 4.340117 3.832567 3.831736 18 H 5.846703 5.843274 5.399867 4.888047 4.888258 19 H 4.835326 4.832124 4.174204 3.318014 3.319164 20 O 4.146341 4.517607 4.478575 4.072787 3.600593 21 O 4.508467 4.134051 3.658025 3.600147 4.067232 22 H 3.161945 3.692425 4.305938 4.543811 4.069235 23 H 3.674998 3.150565 3.328381 4.073588 4.534677 6 7 8 9 10 6 C 0.000000 7 H 2.136442 0.000000 8 H 3.391991 2.441652 0.000000 9 H 3.924353 4.261188 2.436604 0.000000 10 H 3.320760 4.768669 4.141968 2.548491 0.000000 11 H 2.127800 4.139508 4.763876 4.231137 2.281943 12 H 1.082560 2.436592 4.261179 5.005085 4.235309 13 H 3.311411 4.751705 4.128553 2.557390 1.783111 14 H 2.126140 4.131148 4.756688 4.233659 2.889967 15 C 3.384107 3.767380 4.186219 4.578072 3.790654 16 C 3.908131 4.175775 3.761115 3.759848 3.357250 17 C 4.344974 5.494162 5.490000 4.814434 3.080391 18 H 5.406578 6.506667 6.500949 5.789191 4.049901 19 H 4.181073 5.684782 5.679776 4.676129 2.483754 20 O 3.667983 4.667857 5.239419 5.180949 3.672254 21 O 4.473224 5.230099 4.653147 3.890020 2.857842 22 H 3.328400 3.227062 4.100701 5.042650 4.566372 23 H 4.290956 4.079202 3.214474 3.512339 3.860985 11 12 13 14 15 11 H 0.000000 12 H 2.550125 0.000000 13 H 2.893890 4.229456 0.000000 14 H 1.783023 2.555716 2.271736 0.000000 15 C 3.342822 3.756878 5.100081 4.781570 0.000000 16 C 3.776995 4.568036 4.788018 5.093067 1.356160 17 C 3.075921 4.822293 4.777230 4.773568 2.234982 18 H 4.047797 5.800369 5.780627 5.777792 2.983867 19 H 2.484845 4.687051 4.112804 4.110573 3.004618 20 O 2.849376 3.900954 5.109636 4.557855 1.381499 21 O 3.663614 5.177248 4.561796 5.103892 2.250513 22 H 3.844871 3.505759 5.636481 5.077201 1.081560 23 H 4.551476 5.024956 5.084209 5.628663 2.167779 16 17 18 19 20 16 C 0.000000 17 C 2.234964 0.000000 18 H 2.983789 1.110331 0.000000 19 H 3.004668 1.109615 1.809484 0.000000 20 O 2.250493 1.433068 2.087441 2.089329 0.000000 21 O 1.381498 1.433062 2.087431 2.089345 2.327324 22 H 2.167782 3.282539 3.975391 3.995095 2.181606 23 H 1.081559 3.282516 3.975255 3.995193 3.288820 21 22 23 21 O 0.000000 22 H 3.288837 0.000000 23 H 2.181589 2.602570 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6946622 0.7998471 0.7900812 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.6704284559 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0307329 ==== Energy= 3.073291671E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369958 -0.000001957 0.000159235 2 6 -0.000360046 0.000000322 0.000154447 3 6 -0.000615214 -0.000003172 0.000274004 4 6 -0.000761275 -0.000002313 0.000344621 5 6 -0.000744506 0.000001780 0.000337357 6 6 -0.000627507 0.000002195 0.000280019 7 1 -0.000018099 0.000000259 0.000008623 8 1 -0.000016406 -0.000000519 0.000007943 9 1 -0.000054997 -0.000000345 0.000024913 10 1 -0.000068062 -0.000000741 0.000037480 11 1 -0.000065325 0.000002329 0.000033457 12 1 -0.000056900 0.000000302 0.000025864 13 1 -0.000070596 0.000000044 0.000023859 14 1 -0.000066097 -0.000001756 0.000024925 15 6 0.000663358 0.000001492 -0.000301519 16 6 0.000665800 0.000001238 -0.000302192 17 6 0.000559745 -0.000000357 -0.000217980 18 1 0.000045709 -0.000000241 -0.000000034 19 1 0.000030853 -0.000000002 -0.000026893 20 8 0.000904771 0.000000957 -0.000416839 21 8 0.000912222 0.000000147 -0.000419749 22 1 0.000056085 0.000000043 -0.000025734 23 1 0.000056443 0.000000296 -0.000025808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912222 RMS 0.000296762 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.002424542 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 10.82915 # 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 10061000 -2.154385 -0.687824 -0.637427 2 6 10061000 -2.151327 0.698434 -0.634145 3 6 10061000 -1.631186 1.423024 0.429569 4 6 10061003 -1.050346 0.771344 1.654241 5 6 10061003 -1.049282 -0.776457 1.648439 6 6 10061000 -1.636411 -1.419738 0.422325 7 1 10011000 -2.562997 -1.212590 -1.491524 8 1 10011000 -2.557224 1.229039 -1.485927 9 1 10011000 -1.644691 2.504318 0.378973 10 1 10011000 -0.009780 1.138018 1.777661 11 1 10011000 -0.007631 -1.142844 1.762925 12 1 10011000 -1.654086 -2.500704 0.366293 13 1 10011000 -1.624400 1.129849 2.535363 14 1 10011000 -1.617563 -1.142150 2.530351 15 6 10061000 1.176072 -0.682608 -1.345254 16 6 10061000 1.171807 0.673553 -1.347208 17 6 10061003 2.484692 0.002042 0.332242 18 1 10011000 3.593025 0.005565 0.265643 19 1 10011000 2.182780 0.002508 1.400071 20 8 10081000 1.966065 -1.164209 -0.319317 21 8 10081000 1.958489 1.163102 -0.322491 22 1 10011000 0.629287 -1.308530 -2.037365 23 1 10011000 0.621176 1.294023 -2.041175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386265 0.000000 3 C 2.422374 1.388188 0.000000 4 C 2.932544 2.540509 1.503956 0.000000 5 C 2.540530 2.932576 2.581080 1.547812 0.000000 6 C 1.388189 2.422379 2.842776 2.581072 1.503958 7 H 1.082508 2.134615 3.391950 4.014964 3.512964 8 H 2.134619 1.082509 2.136422 3.512950 4.014992 9 H 3.388603 2.131738 1.082561 2.232208 3.567848 10 H 3.710213 3.255191 2.127801 1.110162 2.182310 11 H 3.252274 3.705629 3.316240 2.182472 1.110127 12 H 2.131734 3.388600 3.924305 3.567858 2.232200 13 H 3.694782 3.241844 2.126115 1.111053 2.179770 14 H 3.244904 3.699552 3.315657 2.179624 1.111054 15 C 3.404847 3.672130 3.932477 4.008476 3.731381 16 C 3.663426 3.398867 3.402266 3.735803 4.001208 17 C 4.789281 4.786600 4.355355 3.851753 3.850637 18 H 5.859099 5.855534 5.415575 4.906681 4.906597 19 H 4.841379 4.838061 4.184026 3.332989 3.333871 20 O 4.160077 4.530064 4.493865 4.091458 3.621427 21 O 4.521155 4.147726 3.676809 3.621330 4.085724 22 H 3.177094 3.705232 4.319362 4.557959 4.084831 23 H 3.688084 3.165633 3.345796 4.089411 4.548689 6 7 8 9 10 6 C 0.000000 7 H 2.136420 0.000000 8 H 3.391953 2.441642 0.000000 9 H 3.924304 4.261155 2.436576 0.000000 10 H 3.320388 4.767792 4.141106 2.548733 0.000000 11 H 2.127629 4.138382 4.762488 4.230494 2.280910 12 H 1.082562 2.436564 4.261146 5.005047 4.235091 13 H 3.311415 4.752241 4.129258 2.557263 1.783585 14 H 2.126308 4.132104 4.757729 4.233897 2.889753 15 C 3.402610 3.779274 4.196627 4.591967 3.804408 16 C 3.924182 4.186540 3.772728 3.776779 3.372933 17 C 4.360398 5.502783 5.498380 4.828600 3.098720 18 H 5.422457 6.516758 6.510795 5.804333 4.068028 19 H 4.191061 5.688601 5.683397 4.685214 2.497854 20 O 3.686890 4.678548 5.248691 5.194541 3.688025 21 O 4.488777 5.239693 4.663646 3.908173 2.878429 22 H 3.346017 3.240034 4.110619 5.054451 4.576945 23 H 4.304652 4.089520 3.227189 3.529318 3.873752 11 12 13 14 15 11 H 0.000000 12 H 2.550526 0.000000 13 H 2.894086 4.229262 0.000000 14 H 1.783486 2.555416 2.272014 0.000000 15 C 3.357640 3.774210 5.117306 4.799571 0.000000 16 C 3.789894 4.582321 4.806384 5.110070 1.356169 17 C 3.093427 4.836774 4.796908 4.792635 2.235000 18 H 4.065147 5.815814 5.799755 5.796238 2.985002 19 H 2.498278 4.696415 4.129697 4.126788 3.003274 20 O 2.869087 3.919410 5.128677 4.578589 1.381512 21 O 3.678583 5.191204 4.583178 5.122601 2.250525 22 H 3.856854 3.523158 5.651073 5.093137 1.081559 23 H 4.561239 5.037130 5.100418 5.643203 2.167783 16 17 18 19 20 16 C 0.000000 17 C 2.234982 0.000000 18 H 2.984928 1.110338 0.000000 19 H 3.003316 1.109689 1.809897 0.000000 20 O 2.250506 1.433055 2.087474 2.089136 0.000000 21 O 1.381510 1.433048 2.087463 2.089140 2.327326 22 H 2.167787 3.282555 3.976737 3.993511 2.181627 23 H 1.081558 3.282532 3.976610 3.993594 3.288834 21 22 23 21 O 0.000000 22 H 3.288850 0.000000 23 H 2.181610 2.602568 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6935562 0.7937215 0.7843529 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.5280691979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0305906 ==== Energy= 3.059064055E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329004 -0.000001789 0.000138190 2 6 -0.000317422 0.000000319 0.000132919 3 6 -0.000516121 -0.000002722 0.000225310 4 6 -0.000640256 -0.000002189 0.000284899 5 6 -0.000622130 0.000000855 0.000276693 6 6 -0.000531246 0.000001453 0.000231921 7 1 -0.000017496 0.000000221 0.000008035 8 1 -0.000015517 -0.000000456 0.000007305 9 1 -0.000045601 -0.000000290 0.000020241 10 1 -0.000058155 -0.000000023 0.000032018 11 1 -0.000055099 0.000001669 0.000027485 12 1 -0.000047934 0.000000235 0.000021289 13 1 -0.000059734 -0.000000322 0.000019332 14 1 -0.000054797 -0.000001652 0.000020568 15 6 0.000561071 0.000001385 -0.000248892 16 6 0.000563258 0.000001104 -0.000249876 17 6 0.000483263 0.000000224 -0.000186506 18 1 0.000039346 -0.000000162 -0.000001514 19 1 0.000029041 0.000000045 -0.000022665 20 8 0.000766532 0.000001347 -0.000345491 21 8 0.000772902 0.000000476 -0.000348738 22 1 0.000047385 0.000000011 -0.000021195 23 1 0.000047714 0.000000261 -0.000021328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772902 RMS 0.000250627 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 35 Maximum DWI gradient std dev = 0.002662033 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 11.04702 # 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 10061000 -2.159811 -0.687826 -0.635198 2 6 10061000 -2.156531 0.698414 -0.632017 3 6 10061000 -1.639419 1.422984 0.433152 4 6 10061003 -1.060658 0.771303 1.658796 5 6 10061003 -1.059256 -0.776449 1.652835 6 6 10061000 -1.644936 -1.419726 0.426038 7 1 10011000 -2.566694 -1.212595 -1.490120 8 1 10011000 -2.560484 1.229024 -1.484721 9 1 10011000 -1.653348 2.504286 0.382791 10 1 10011000 -0.020010 1.137717 1.783395 11 1 10011000 -0.017289 -1.142192 1.767640 12 1 10011000 -1.663284 -2.500701 0.370352 13 1 10011000 -1.636054 1.129757 2.539082 14 1 10011000 -1.628059 -1.142491 2.534284 15 6 10061000 1.185064 -0.682591 -1.349187 16 6 10061000 1.180836 0.673578 -1.351161 17 6 10061003 2.492573 0.002051 0.329201 18 1 10011000 3.601060 0.005539 0.265104 19 1 10011000 2.187689 0.002546 1.396261 20 8 10081000 1.975324 -1.164195 -0.323438 21 8 10081000 1.967823 1.163117 -0.326657 22 1 10011000 0.638284 -1.308504 -2.041309 23 1 10011000 0.630235 1.294048 -2.045151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386247 0.000000 3 C 2.422334 1.388162 0.000000 4 C 2.932508 2.540487 1.503946 0.000000 5 C 2.540506 2.932538 2.581031 1.547764 0.000000 6 C 1.388163 2.422339 2.842725 2.581023 1.503947 7 H 1.082510 2.134602 3.391916 4.014930 3.512941 8 H 2.134606 1.082511 2.136403 3.512931 4.014955 9 H 3.388567 2.131713 1.082563 2.232196 3.567798 10 H 3.709575 3.254523 2.127679 1.110285 2.181997 11 H 3.251228 3.704395 3.315463 2.182185 1.110245 12 H 2.131709 3.388564 3.924260 3.567808 2.232186 13 H 3.695130 3.242348 2.126248 1.111069 2.179852 14 H 3.245781 3.700496 3.316104 2.179686 1.111070 15 C 3.420233 3.686158 3.948149 4.025548 3.749389 16 C 3.677763 3.414059 3.420412 3.754155 4.018032 17 C 4.801111 4.798232 4.370722 3.871049 3.869568 18 H 5.871876 5.868113 5.431391 4.925483 4.925022 19 H 4.848113 4.844625 4.194279 3.348383 3.348928 20 O 4.174141 4.542769 4.509133 4.110059 3.642070 21 O 4.534154 4.161669 3.695543 3.642423 4.104085 22 H 3.192448 3.718173 4.332657 4.571955 4.100174 23 H 3.701371 3.180848 3.363025 4.105071 4.562504 6 7 8 9 10 6 C 0.000000 7 H 2.136400 0.000000 8 H 3.391918 2.441633 0.000000 9 H 3.924259 4.261126 2.436552 0.000000 10 H 3.320138 4.767123 4.140401 2.548920 0.000000 11 H 2.127476 4.137321 4.761130 4.229811 2.279965 12 H 1.082563 2.436539 4.261116 5.005012 4.234987 13 H 3.311329 4.752596 4.129820 2.557189 1.784019 14 H 2.126463 4.133011 4.758771 4.234211 2.889464 15 C 3.421066 3.791629 4.207347 4.605704 3.818218 16 C 3.940221 4.197730 3.784684 3.793504 3.388642 17 C 4.376049 5.511939 5.507192 4.842800 3.117289 18 H 5.438543 6.527316 6.520999 5.819483 4.086463 19 H 4.201572 5.693147 5.687658 4.694613 2.512453 20 O 3.705845 4.689713 5.258291 5.208048 3.703903 21 O 4.504404 5.249714 4.674508 3.926186 2.899043 22 H 3.363520 3.253443 4.120795 5.066084 4.587560 23 H 4.318304 4.100204 3.240215 3.546030 3.886518 11 12 13 14 15 11 H 0.000000 12 H 2.550933 0.000000 13 H 2.894353 4.228990 0.000000 14 H 1.783907 2.555108 2.272268 0.000000 15 C 3.372165 3.791493 5.134388 4.817314 0.000000 16 C 3.802558 4.596593 4.824619 5.126859 1.356177 17 C 3.110917 4.851454 4.816726 4.811650 2.235017 18 H 4.082567 5.831435 5.819124 5.814709 2.986050 19 H 2.512027 4.706244 4.147006 4.143205 3.002025 20 O 2.888529 3.937900 5.147648 4.599067 1.381525 21 O 3.693400 5.205221 4.604509 5.141127 2.250537 22 H 3.868531 3.540432 5.665484 5.108808 1.081559 23 H 4.570770 5.049258 5.116468 5.657548 2.167788 16 17 18 19 20 16 C 0.000000 17 C 2.234999 0.000000 18 H 2.985979 1.110344 0.000000 19 H 3.002060 1.109762 1.810287 0.000000 20 O 2.250518 1.433043 2.087505 2.088959 0.000000 21 O 1.381523 1.433034 2.087494 2.088950 2.327326 22 H 2.167791 3.282569 3.977976 3.992042 2.181647 23 H 1.081558 3.282547 3.977856 3.992113 3.288848 21 22 23 21 O 0.000000 22 H 3.288863 0.000000 23 H 2.181630 2.602568 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6925458 0.7876348 0.7786333 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.3862254494 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0304713 ==== Energy= 3.047131737E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289229 -0.000001620 0.000118124 2 6 -0.000275492 0.000000293 0.000112167 3 6 -0.000426291 -0.000002368 0.000181876 4 6 -0.000530021 -0.000002190 0.000231197 5 6 -0.000509800 0.000000009 0.000221697 6 6 -0.000444884 0.000000785 0.000189307 7 1 -0.000016652 0.000000181 0.000007344 8 1 -0.000014304 -0.000000399 0.000006540 9 1 -0.000037195 -0.000000246 0.000016136 10 1 -0.000049092 0.000000579 0.000026958 11 1 -0.000045571 0.000001192 0.000021723 12 1 -0.000040055 0.000000183 0.000017317 13 1 -0.000049783 -0.000000690 0.000015299 14 1 -0.000044216 -0.000001631 0.000016765 15 6 0.000466893 0.000001273 -0.000201024 16 6 0.000468794 0.000000989 -0.000202325 17 6 0.000411736 0.000000833 -0.000157129 18 1 0.000033441 -0.000000079 -0.000002554 19 1 0.000026904 0.000000089 -0.000018792 20 8 0.000640279 0.000001736 -0.000281357 21 8 0.000645582 0.000000878 -0.000285017 22 1 0.000039332 -0.000000019 -0.000017031 23 1 0.000039624 0.000000224 -0.000017222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645582 RMS 0.000208487 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 37 Maximum DWI gradient std dev = 0.002960110 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 11.26490 # 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 10061000 -2.165562 -0.687830 -0.632906 2 6 10061000 -2.161958 0.698394 -0.629865 3 6 10061000 -1.647586 1.422940 0.436616 4 6 10061003 -1.070927 0.771250 1.663236 5 6 10061003 -1.069060 -0.776458 1.657046 6 6 10061000 -1.653542 -1.419723 0.429685 7 1 10011000 -2.570925 -1.212596 -1.488553 8 1 10011000 -2.564078 1.229014 -1.483431 9 1 10011000 -1.661825 2.504248 0.386437 10 1 10011000 -0.030267 1.137516 1.789171 11 1 10011000 -0.026753 -1.141521 1.771967 12 1 10011000 -1.672571 -2.500705 0.374336 13 1 10011000 -1.647784 1.129558 2.542643 14 1 10011000 -1.638165 -1.142916 2.538146 15 6 10061000 1.194047 -0.682572 -1.352985 16 6 10061000 1.189858 0.673605 -1.354990 17 6 10061003 2.500661 0.002075 0.326119 18 1 10011000 3.609280 0.005529 0.264247 19 1 10011000 2.193111 0.002610 1.392486 20 8 10081000 1.984633 -1.164169 -0.327468 21 8 10081000 1.977208 1.163141 -0.330748 22 1 10011000 0.647231 -1.308482 -2.045081 23 1 10011000 0.639248 1.294071 -2.048978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386231 0.000000 3 C 2.422298 1.388139 0.000000 4 C 2.932474 2.540466 1.503939 0.000000 5 C 2.540483 2.932504 2.580987 1.547721 0.000000 6 C 1.388140 2.422303 2.842678 2.580979 1.503937 7 H 1.082511 2.134591 3.391885 4.014899 3.512921 8 H 2.134595 1.082512 2.136387 3.512913 4.014922 9 H 3.388535 2.131692 1.082565 2.232187 3.567751 10 H 3.709155 3.254024 2.127579 1.110398 2.181706 11 H 3.250192 3.703131 3.314623 2.181929 1.110351 12 H 2.131688 3.388532 3.924219 3.567762 2.232174 13 H 3.695281 3.242697 2.126363 1.111083 2.179931 14 H 3.246663 3.701496 3.316645 2.179738 1.111084 15 C 3.435915 3.700370 3.963677 4.042437 3.767062 16 C 3.692391 3.429444 3.438378 3.772316 4.034569 17 C 4.813453 4.810278 4.386231 3.890470 3.888494 18 H 5.885102 5.881045 5.447331 4.944476 4.943506 19 H 4.855610 4.851870 4.204995 3.364232 3.364327 20 O 4.188593 4.555744 4.524376 4.128583 3.662466 21 O 4.547519 4.175901 3.714226 3.663424 4.122270 22 H 3.207998 3.731210 4.345766 4.585735 4.115149 23 H 3.714855 3.196164 3.380000 4.120506 4.576026 6 7 8 9 10 6 C 0.000000 7 H 2.136383 0.000000 8 H 3.391887 2.441625 0.000000 9 H 3.924218 4.261101 2.436532 0.000000 10 H 3.320045 4.766702 4.139867 2.549039 0.000000 11 H 2.127336 4.136285 4.759734 4.229041 2.279105 12 H 1.082565 2.436518 4.261090 5.004979 4.235041 13 H 3.311111 4.752727 4.130225 2.557185 1.784417 14 H 2.126609 4.133909 4.759879 4.234645 2.889060 15 C 3.439487 3.804513 4.218374 4.619244 3.832077 16 C 3.956262 4.209403 3.796973 3.809976 3.404360 17 C 4.391997 5.521724 5.516469 4.857036 3.136135 18 H 5.454907 6.538430 6.531588 5.834645 4.105252 19 H 4.212690 5.698522 5.692610 4.704345 2.527604 20 O 3.724904 4.701444 5.268240 5.221456 3.719911 21 O 4.520154 5.260242 4.685754 3.944044 2.919704 22 H 3.380887 3.267330 4.131203 5.077492 4.598195 23 H 4.331898 4.111285 3.253517 3.562402 3.899250 11 12 13 14 15 11 H 0.000000 12 H 2.551366 0.000000 13 H 2.894734 4.228591 0.000000 14 H 1.784287 2.554770 2.272499 0.000000 15 C 3.386194 3.808772 5.151285 4.834691 0.000000 16 C 3.814798 4.610890 4.842690 5.143342 1.356185 17 C 3.128276 4.866425 4.836713 4.830522 2.235032 18 H 4.099961 5.847331 5.838772 5.833114 2.987017 19 H 2.526032 4.716642 4.164775 4.159740 3.000869 20 O 2.907544 3.956514 5.166544 4.619183 1.381538 21 O 3.707929 5.219368 4.625805 5.159396 2.250548 22 H 3.879688 3.557591 5.679643 5.124101 1.081559 23 H 4.579878 5.061352 5.132306 5.671615 2.167793 16 17 18 19 20 16 C 0.000000 17 C 2.235013 0.000000 18 H 2.986948 1.110350 0.000000 19 H 3.000896 1.109832 1.810654 0.000000 20 O 2.250529 1.433033 2.087534 2.088798 0.000000 21 O 1.381535 1.433022 2.087521 2.088775 2.327324 22 H 2.167796 3.282583 3.979115 3.990686 2.181666 23 H 1.081558 3.282559 3.979000 3.990744 3.288860 21 22 23 21 O 0.000000 22 H 3.288875 0.000000 23 H 2.181649 2.602569 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6916420 0.7815864 0.7729206 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.2450020381 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0303730 ==== Energy= 3.037295018E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251140 -0.000001441 0.000099209 2 6 -0.000234459 0.000000234 0.000092248 3 6 -0.000344424 -0.000002113 0.000142987 4 6 -0.000430212 -0.000002338 0.000183214 5 6 -0.000406767 -0.000000810 0.000171870 6 6 -0.000367562 0.000000163 0.000151597 7 1 -0.000015673 0.000000138 0.000006587 8 1 -0.000012818 -0.000000350 0.000005677 9 1 -0.000029599 -0.000000214 0.000012498 10 1 -0.000040906 0.000001099 0.000022401 11 1 -0.000036694 0.000000901 0.000016161 12 1 -0.000033148 0.000000146 0.000013871 13 1 -0.000040793 -0.000001099 0.000011664 14 1 -0.000034296 -0.000001705 0.000013451 15 6 0.000380288 0.000001155 -0.000157470 16 6 0.000381860 0.000000893 -0.000159128 17 6 0.000345118 0.000001518 -0.000129869 18 1 0.000027988 0.000000012 -0.000003237 19 1 0.000024537 0.000000130 -0.000015253 20 8 0.000525235 0.000002175 -0.000223801 21 8 0.000529456 0.000001376 -0.000228018 22 1 0.000031882 -0.000000051 -0.000013203 23 1 0.000032128 0.000000184 -0.000013456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529456 RMS 0.000170073 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003350083 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 11.48277 # 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 10061000 -2.171718 -0.687834 -0.630540 2 6 10061000 -2.167616 0.698374 -0.627708 3 6 10061000 -1.655657 1.422887 0.439930 4 6 10061003 -1.081164 0.771175 1.667547 5 6 10061003 -1.078607 -0.776490 1.661009 6 6 10061000 -1.662300 -1.419734 0.433270 7 1 10011000 -2.575831 -1.212590 -1.486787 8 1 10011000 -2.568008 1.229011 -1.482078 9 1 10011000 -1.670057 2.504200 0.389869 10 1 10011000 -0.040587 1.137456 1.795052 11 1 10011000 -0.035898 -1.140782 1.775655 12 1 10011000 -1.682070 -2.500722 0.378270 13 1 10011000 -1.659679 1.129182 2.546003 14 1 10011000 -1.647628 -1.143493 2.541954 15 6 10061000 1.202998 -0.682551 -1.356598 16 6 10061000 1.198848 0.673634 -1.358652 17 6 10061003 2.508997 0.002125 0.322992 18 1 10011000 3.617728 0.005546 0.263033 19 1 10011000 2.199119 0.002715 1.388755 20 8 10081000 1.994015 -1.164127 -0.331386 21 8 10081000 1.986659 1.163181 -0.334755 22 1 10011000 0.656076 -1.308468 -2.048604 23 1 10011000 0.648163 1.294088 -2.052591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386217 0.000000 3 C 2.422265 1.388118 0.000000 4 C 2.932442 2.540447 1.503933 0.000000 5 C 2.540462 2.932472 2.580946 1.547681 0.000000 6 C 1.388119 2.422271 2.842636 2.580937 1.503929 7 H 1.082513 2.134581 3.391857 4.014869 3.512902 8 H 2.134586 1.082514 2.136372 3.512898 4.014891 9 H 3.388507 2.131674 1.082567 2.232181 3.567708 10 H 3.709030 3.253738 2.127505 1.110505 2.181432 11 H 3.249101 3.701738 3.313635 2.181707 1.110448 12 H 2.131669 3.388504 3.924182 3.567720 2.232165 13 H 3.695153 3.242844 2.126458 1.111096 2.180010 14 H 3.247616 3.702650 3.317360 2.179776 1.111098 15 C 3.451941 3.714737 3.978981 4.059084 3.784244 16 C 3.707352 3.444992 3.456078 3.790231 4.050681 17 C 4.826423 4.822790 4.401884 3.910054 3.907357 18 H 5.898892 5.894373 5.463399 4.963711 4.962004 19 H 4.864013 4.859880 4.216213 3.380608 3.380055 20 O 4.203532 4.569014 4.539567 4.147029 3.682514 21 O 4.561343 4.190450 3.732834 3.684348 4.140200 22 H 3.223742 3.744275 4.358579 4.599205 4.129571 23 H 3.728535 3.211507 3.396591 4.135630 4.589102 6 7 8 9 10 6 C 0.000000 7 H 2.136367 0.000000 8 H 3.391859 2.441618 0.000000 9 H 3.924181 4.261078 2.436515 0.000000 10 H 3.320184 4.766618 4.139543 2.549059 0.000000 11 H 2.127203 4.135207 4.758184 4.228093 2.278325 12 H 1.082567 2.436499 4.261066 5.004949 4.235337 13 H 3.310683 4.752539 4.130432 2.557283 1.784785 14 H 2.126752 4.134862 4.761166 4.235284 2.888455 15 C 3.457889 3.818042 4.229693 4.632491 3.846014 16 C 3.972321 4.221666 3.809577 3.826084 3.420114 17 C 4.408351 5.532297 5.526256 4.871278 3.155363 18 H 5.471662 6.550259 6.542599 5.849789 4.124508 19 H 4.224555 5.704897 5.698331 4.714416 2.543422 20 O 3.744151 4.713894 5.278565 5.234716 3.736124 21 O 4.536101 5.271412 4.697412 3.961690 2.940487 22 H 3.398079 3.281777 4.141795 5.088564 4.608858 23 H 4.345407 4.122827 3.267028 3.578285 3.911939 11 12 13 14 15 11 H 0.000000 12 H 2.551862 0.000000 13 H 2.895313 4.227974 0.000000 14 H 1.784627 2.554365 2.272710 0.000000 15 C 3.399389 3.826112 5.167939 4.851520 0.000000 16 C 3.826301 4.625270 4.860559 5.159370 1.356192 17 C 3.145307 4.881838 4.856943 4.849099 2.235046 18 H 4.117168 5.863660 5.858800 5.851302 2.987908 19 H 2.540192 4.727780 4.183117 4.176257 2.999801 20 O 2.925870 3.975387 5.185375 4.638757 1.381550 21 O 3.721936 5.233752 4.647118 5.177281 2.250558 22 H 3.889974 3.574649 5.693441 5.138822 1.081558 23 H 4.588245 5.073426 5.147853 5.685270 2.167798 16 17 18 19 20 16 C 0.000000 17 C 2.235026 0.000000 18 H 2.987839 1.110356 0.000000 19 H 2.999820 1.109899 1.810997 0.000000 20 O 2.250540 1.433024 2.087561 2.088653 0.000000 21 O 1.381546 1.433010 2.087547 2.088613 2.327322 22 H 2.167801 3.282595 3.980160 3.989438 2.181685 23 H 1.081558 3.282570 3.980046 3.989482 3.288872 21 22 23 21 O 0.000000 22 H 3.288887 0.000000 23 H 2.181667 2.602571 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6908640 0.7755763 0.7672119 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.1045625685 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0302937 ==== Energy= 3.029366409E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215292 -0.000001239 0.000081630 2 6 -0.000194299 0.000000122 0.000073130 3 6 -0.000269220 -0.000001974 0.000108013 4 6 -0.000340660 -0.000002683 0.000140798 5 6 -0.000312099 -0.000001701 0.000126671 6 6 -0.000298814 -0.000000454 0.000118433 7 1 -0.000014668 0.000000094 0.000005804 8 1 -0.000011072 -0.000000312 0.000004727 9 1 -0.000022630 -0.000000196 0.000009241 10 1 -0.000033700 0.000001569 0.000018478 11 1 -0.000028424 0.000000836 0.000010707 12 1 -0.000027160 0.000000132 0.000010907 13 1 -0.000032835 -0.000001626 0.000008299 14 1 -0.000024892 -0.000001892 0.000010551 15 6 0.000300828 0.000001030 -0.000117866 16 6 0.000302007 0.000000820 -0.000119975 17 6 0.000283311 0.000002362 -0.000104711 18 1 0.000022976 0.000000121 -0.000003636 19 1 0.000022020 0.000000167 -0.000012022 20 8 0.000420676 0.000002745 -0.000172223 21 8 0.000423747 0.000002028 -0.000177265 22 1 0.000025007 -0.000000085 -0.000009682 23 1 0.000025193 0.000000135 -0.000010010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423747 RMS 0.000135161 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 59 Maximum DWI gradient std dev = 0.003907404 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 11.70064 # 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 10061000 -2.178429 -0.687840 -0.628073 2 6 10061000 -2.173501 0.698354 -0.625580 3 6 10061000 -1.663539 1.422815 0.443026 4 6 10061003 -1.091404 0.771058 1.671715 5 6 10061003 -1.087734 -0.776566 1.664602 6 6 10061000 -1.671335 -1.419765 0.436805 7 1 10011000 -2.581686 -1.212570 -1.484741 8 1 10011000 -2.572243 1.229022 -1.480703 9 1 10011000 -1.677871 2.504132 0.392993 10 1 10011000 -0.051069 1.137630 1.801228 11 1 10011000 -0.044479 -1.139871 1.778228 12 1 10011000 -1.692009 -2.500759 0.382207 13 1 10011000 -1.671975 1.128482 2.549068 14 1 10011000 -1.655958 -1.144368 2.545744 15 6 10061000 1.211874 -0.682525 -1.359941 16 6 10061000 1.207761 0.673666 -1.362078 17 6 10061003 2.517647 0.002223 0.319813 18 1 10011000 3.626465 0.005616 0.261389 19 1 10011000 2.205839 0.002896 1.385080 20 8 10081000 2.003498 -1.164053 -0.335160 21 8 10081000 1.996199 1.163251 -0.338666 22 1 10011000 0.664729 -1.308468 -2.051748 23 1 10011000 0.656882 1.294090 -2.055890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386205 0.000000 3 C 2.422236 1.388101 0.000000 4 C 2.932411 2.540430 1.503929 0.000000 5 C 2.540443 2.932442 2.580907 1.547645 0.000000 6 C 1.388101 2.422243 2.842598 2.580897 1.503923 7 H 1.082514 2.134573 3.391833 4.014839 3.512884 8 H 2.134579 1.082516 2.136360 3.512885 4.014860 9 H 3.388483 2.131659 1.082568 2.232178 3.567665 10 H 3.709380 3.253779 2.127464 1.110605 2.181166 11 H 3.247824 3.700013 3.312322 2.181524 1.110532 12 H 2.131654 3.388480 3.924149 3.567680 2.232157 13 H 3.694556 3.242673 2.126527 1.111109 2.180097 14 H 3.248771 3.704156 3.318420 2.179795 1.111111 15 C 3.468401 3.729193 3.993888 4.075405 3.800645 16 C 3.722733 3.460632 3.473325 3.807826 4.066111 17 C 4.840227 4.835828 4.417644 3.929884 3.926034 18 H 5.913443 5.908147 5.479560 4.983293 4.980411 19 H 4.873572 4.868782 4.227969 3.397652 3.396073 20 O 4.219134 4.582601 4.554626 4.165408 3.702015 21 O 4.575785 4.205336 3.751279 3.705231 4.157718 22 H 3.239687 3.757239 4.370885 4.612224 4.143103 23 H 3.742418 3.226726 3.412551 4.150314 4.601453 6 7 8 9 10 6 C 0.000000 7 H 2.136353 0.000000 8 H 3.391836 2.441614 0.000000 9 H 3.924147 4.261061 2.436502 0.000000 10 H 3.320721 4.767080 4.139535 2.548909 0.000000 11 H 2.127068 4.133966 4.756247 4.226772 2.277627 12 H 1.082569 2.436484 4.261046 5.004922 4.236057 13 H 3.309867 4.751811 4.130333 2.557559 1.785128 14 H 2.126900 4.135992 4.762860 4.236316 2.887471 15 C 3.476307 3.832442 4.241243 4.645232 3.860179 16 C 3.988437 4.234718 3.822424 3.841581 3.436048 17 C 4.425303 5.543945 5.536594 4.885414 3.175223 18 H 5.489005 6.563085 6.554051 5.864800 4.144493 19 H 4.237413 5.712585 5.704925 4.724788 2.560163 20 O 3.763738 4.727346 5.289281 5.247691 3.752752 21 O 4.552377 5.283469 4.709484 3.978954 2.961606 22 H 3.415037 3.296953 4.152462 5.099063 4.619653 23 H 4.358800 4.134958 3.280598 3.593369 3.924670 11 12 13 14 15 11 H 0.000000 12 H 2.552498 0.000000 13 H 2.896267 4.226946 0.000000 14 H 1.784927 2.553817 2.272909 0.000000 15 C 3.411113 3.843643 5.184272 4.867456 0.000000 16 C 3.836475 4.639845 4.878196 5.174669 1.356199 17 C 3.161620 4.897960 4.877598 4.867075 2.235061 18 H 4.133856 5.880704 5.879436 5.868964 2.988729 19 H 2.554292 4.739964 4.202291 4.192473 2.998818 20 O 2.942992 3.994768 5.204190 4.657426 1.381562 21 O 3.734966 5.248572 4.668588 5.194533 2.250569 22 H 3.898733 3.591645 5.706699 5.152616 1.081559 23 H 4.595273 5.085518 5.163007 5.698275 2.167803 16 17 18 19 20 16 C 0.000000 17 C 2.235037 0.000000 18 H 2.988656 1.110362 0.000000 19 H 2.998828 1.109964 1.811317 0.000000 20 O 2.250548 1.433017 2.087587 2.088525 0.000000 21 O 1.381558 1.432999 2.087570 2.088462 2.327318 22 H 2.167806 3.282608 3.981118 3.988293 2.181704 23 H 1.081559 3.282579 3.981000 3.988324 3.288884 21 22 23 21 O 0.000000 22 H 3.288900 0.000000 23 H 2.181685 2.602574 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6902463 0.7696073 0.7615046 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.9652348738 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0302317 ==== Energy= 3.023166611E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182525 -0.000000966 0.000065680 2 6 -0.000154594 -0.000000101 0.000054631 3 6 -0.000199077 -0.000002003 0.000076358 4 6 -0.000261711 -0.000003329 0.000104170 5 6 -0.000224472 -0.000002894 0.000085478 6 6 -0.000238817 -0.000001135 0.000089836 7 1 -0.000013789 0.000000062 0.000005052 8 1 -0.000009006 -0.000000296 0.000003684 9 1 -0.000016065 -0.000000210 0.000006273 10 1 -0.000027794 0.000002003 0.000015423 11 1 -0.000020802 0.000001160 0.000005109 12 1 -0.000022136 0.000000170 0.000008428 13 1 -0.000026037 -0.000002457 0.000004948 14 1 -0.000015643 -0.000002194 0.000007883 15 6 0.000228256 0.000000888 -0.000081924 16 6 0.000228916 0.000000782 -0.000084691 17 6 0.000226215 0.000003540 -0.000081637 18 1 0.000018394 0.000000267 -0.000003804 19 1 0.000019422 0.000000196 -0.000009078 20 8 0.000326009 0.000003606 -0.000126057 21 8 0.000327753 0.000002966 -0.000132453 22 1 0.000018700 -0.000000125 -0.000006438 23 1 0.000018801 0.000000070 -0.000006871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327753 RMS 0.000103616 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 81 Maximum DWI gradient std dev = 0.004850201 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21784 NET REACTION COORDINATE UP TO THIS POINT = 11.91848 # 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 10061000 -2.185996 -0.687844 -0.625441 2 6 10061000 -2.179533 0.698336 -0.623566 3 6 10061000 -1.670964 1.422702 0.445748 4 6 10061003 -1.101767 0.770849 1.675750 5 6 10061003 -1.096052 -0.776730 1.667564 6 6 10061000 -1.680923 -1.419839 0.440329 7 1 10011000 -2.589065 -1.212515 -1.482235 8 1 10011000 -2.576611 1.229065 -1.479428 9 1 10011000 -1.684777 2.504021 0.395574 10 1 10011000 -0.062008 1.138272 1.808291 11 1 10011000 -0.051921 -1.138534 1.778605 12 1 10011000 -1.702897 -2.500836 0.386276 13 1 10011000 -1.685346 1.127084 2.551606 14 1 10011000 -1.662007 -1.145906 2.549609 15 6 10061000 1.220576 -0.682495 -1.362852 16 6 10061000 1.216491 0.673702 -1.365140 17 6 10061003 2.526702 0.002426 0.316577 18 1 10011000 3.635579 0.005806 0.259185 19 1 10011000 2.213481 0.003236 1.381494 20 8 10081000 2.013114 -1.163915 -0.338711 21 8 10081000 2.005833 1.163385 -0.342456 22 1 10011000 0.673014 -1.308503 -2.054271 23 1 10011000 0.665218 1.294059 -2.058699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386196 0.000000 3 C 2.422211 1.388086 0.000000 4 C 2.932374 2.540411 1.503929 0.000000 5 C 2.540423 2.932409 2.580864 1.547611 0.000000 6 C 1.388085 2.422220 2.842564 2.580853 1.503918 7 H 1.082516 2.134568 3.391814 4.014805 3.512866 8 H 2.134576 1.082518 2.136351 3.512873 4.014826 9 H 3.388464 2.131649 1.082570 2.232182 3.567616 10 H 3.710671 3.254441 2.127478 1.110706 2.180891 11 H 3.246050 3.697465 3.310248 2.181399 1.110605 12 H 2.131642 3.388460 3.924119 3.567636 2.232152 13 H 3.692999 3.241877 2.126555 1.111122 2.180208 14 H 3.250434 3.706494 3.320249 2.179781 1.111125 15 C 3.485476 3.743525 4.007979 4.091282 3.815635 16 C 3.738701 3.476135 3.489658 3.825019 4.080306 17 C 4.855244 4.849412 4.433313 3.950141 3.944185 18 H 5.929119 5.922362 5.495616 5.003439 4.998422 19 H 4.884750 4.878729 4.240214 3.415653 3.412212 20 O 4.235727 4.596456 4.569288 4.183760 3.720478 21 O 4.591139 4.220495 3.769263 3.726180 4.174436 22 H 3.255874 3.769793 4.382215 4.624566 4.155048 23 H 3.756540 3.241466 3.427324 4.164384 4.612513 6 7 8 9 10 6 C 0.000000 7 H 2.136342 0.000000 8 H 3.391816 2.441614 0.000000 9 H 3.924117 4.261050 2.436496 0.000000 10 H 3.322068 4.768625 4.140117 2.548415 0.000000 11 H 2.126915 4.132270 4.753353 4.224595 2.277022 12 H 1.082571 2.436472 4.261032 5.004899 4.237659 13 H 3.308221 4.749980 4.129648 2.558208 1.785461 14 H 2.127077 4.137588 4.765514 4.238201 2.885657 15 C 3.494830 3.848187 4.252796 4.656933 3.875095 16 C 4.004702 4.248975 3.835246 3.855844 3.452687 17 C 4.443226 5.557236 5.547439 4.899058 3.196369 18 H 5.507311 6.577465 6.565854 5.879275 4.165856 19 H 4.251743 5.722188 5.712487 4.735227 2.578432 20 O 3.783954 4.742368 5.300298 5.259974 3.770386 21 O 4.569241 5.296894 4.721844 3.995322 2.983674 22 H 3.431682 3.313246 4.162902 5.108449 4.631020 23 H 4.372043 4.147961 3.293817 3.606930 3.937860 11 12 13 14 15 11 H 0.000000 12 H 2.553463 0.000000 13 H 2.898039 4.225017 0.000000 14 H 1.785183 2.552943 2.273110 0.000000 15 C 3.419938 3.861672 5.200187 4.881740 0.000000 16 C 3.843982 4.654887 4.895622 5.188639 1.356205 17 C 3.176257 4.915352 4.899138 4.883685 2.235076 18 H 4.149193 5.899046 5.901246 5.885312 2.989482 19 H 2.567758 4.753825 4.222919 4.207663 2.997920 20 O 2.957708 4.015184 5.223142 4.674316 1.381574 21 O 3.745942 5.264242 4.690599 5.210558 2.250579 22 H 3.904530 3.608723 5.719095 5.164733 1.081559 23 H 4.599641 5.097755 5.177639 5.710158 2.167807 16 17 18 19 20 16 C 0.000000 17 C 2.235047 0.000000 18 H 2.989399 1.110367 0.000000 19 H 2.997917 1.110025 1.811614 0.000000 20 O 2.250556 1.433013 2.087612 2.088419 0.000000 21 O 1.381569 1.432987 2.087590 2.088316 2.327314 22 H 2.167811 3.282623 3.981994 3.987252 2.181724 23 H 1.081559 3.282586 3.981863 3.987263 3.288893 21 22 23 21 O 0.000000 22 H 3.288912 0.000000 23 H 2.181700 2.602577 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6898535 0.7637000 0.7558077 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.8279298828 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0301851 ==== Energy= 3.018513018E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154672 -0.000000416 0.000052020 2 6 -0.000114042 -0.000000670 0.000036214 3 6 -0.000131266 -0.000002363 0.000047444 4 6 -0.000195174 -0.000004482 0.000074792 5 6 -0.000141474 -0.000005134 0.000047603 6 6 -0.000189209 -0.000002034 0.000066927 7 1 -0.000013308 0.000000125 0.000004496 8 1 -0.000006384 -0.000000352 0.000002514 9 1 -0.000009504 -0.000000351 0.000003472 10 1 -0.000024417 0.000002247 0.000013749 11 1 -0.000014527 0.000002535 -0.000001359 12 1 -0.000018345 0.000000392 0.000006565 13 1 -0.000020559 -0.000004214 0.000000734 14 1 -0.000005409 -0.000002411 0.000004596 15 6 0.000162717 0.000000706 -0.000049466 16 6 0.000162566 0.000000807 -0.000053362 17 6 0.000173874 0.000005473 -0.000060712 18 1 0.000014235 0.000000498 -0.000003787 19 1 0.000016812 0.000000197 -0.000006422 20 8 0.000241074 0.000005140 -0.000084812 21 8 0.000241033 0.000004519 -0.000093722 22 1 0.000013009 -0.000000175 -0.000003438 23 1 0.000012968 -0.000000035 -0.000004048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241074 RMS 0.000075590 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 117 Maximum DWI gradient std dev = 0.007307685 at pt 294 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21773 NET REACTION COORDINATE UP TO THIS POINT = 12.13621 # 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 10061000 -2.195055 -0.687839 -0.622473 2 6 10061000 -2.185227 0.698321 -0.621943 3 6 10061000 -1.676995 1.422483 0.447658 4 6 10061003 -1.112619 0.770404 1.679768 5 6 10061003 -1.102433 -0.777108 1.669213 6 6 10061000 -1.691703 -1.420011 0.443976 7 1 10011000 -2.599311 -1.212369 -1.478798 8 1 10011000 -2.580260 1.229187 -1.478669 9 1 10011000 -1.689178 2.503798 0.396937 10 1 10011000 -0.074303 1.140079 1.818211 11 1 10011000 -0.056579 -1.136016 1.773857 12 1 10011000 -1.716039 -2.501008 0.390861 13 1 10011000 -1.701901 1.123887 2.552945 14 1 10011000 -1.662533 -1.149158 2.553821 15 6 10061000 1.228795 -0.682458 -1.364980 16 6 10061000 1.224699 0.673743 -1.367584 17 6 10061003 2.536173 0.002892 0.313324 18 1 10011000 3.645070 0.006309 0.256223 19 1 10011000 2.222293 0.003972 1.378107 20 8 10081000 2.022769 -1.163617 -0.341812 21 8 10081000 2.015388 1.163677 -0.346049 22 1 10011000 0.680497 -1.308634 -2.055664 23 1 10011000 0.672681 1.293930 -2.060704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386195 0.000000 3 C 2.422194 1.388076 0.000000 4 C 2.932312 2.540385 1.503936 0.000000 5 C 2.540397 2.932359 2.580798 1.547581 0.000000 6 C 1.388075 2.422205 2.842534 2.580782 1.503918 7 H 1.082518 2.134573 3.391805 4.014745 3.512844 8 H 2.134583 1.082520 2.136349 3.512859 4.014768 9 H 3.388460 2.131650 1.082573 2.232203 3.567534 10 H 3.714272 3.256609 2.127626 1.110823 2.180564 11 H 3.242891 3.692667 3.306126 2.181401 1.110665 12 H 2.131639 3.388453 3.924096 3.567567 2.232158 13 H 3.689016 3.239541 2.126503 1.111144 2.180396 14 H 3.253496 3.711046 3.324074 2.179700 1.111155 15 C 3.503440 3.756887 4.019956 4.106522 3.827520 16 C 3.755504 3.490584 3.503647 3.841712 4.091778 17 C 4.872098 4.863122 4.447928 3.971136 3.960591 18 H 5.946512 5.936533 5.510588 5.024532 5.014884 19 H 4.898355 4.889637 4.252335 3.435121 3.427627 20 O 4.253843 4.610046 4.582514 4.202129 3.736375 21 O 4.607858 4.235309 3.785584 3.747403 4.189121 22 H 3.272342 3.780978 4.391286 4.635851 4.163660 23 H 3.770919 3.254600 3.439387 4.177620 4.620878 6 7 8 9 10 6 C 0.000000 7 H 2.136335 0.000000 8 H 3.391806 2.441631 0.000000 9 H 3.924092 4.261059 2.436506 0.000000 10 H 3.325443 4.772835 4.142123 2.547071 0.000000 11 H 2.126704 4.129296 4.747850 4.220135 2.276597 12 H 1.082575 2.436470 4.261030 5.004882 4.241479 13 H 3.304433 4.745355 4.127532 2.559821 1.785825 14 H 2.127359 4.140478 4.770715 4.242281 2.881702 15 C 3.513633 3.866285 4.263357 4.665956 3.892611 16 C 4.021312 4.265306 3.846891 3.866952 3.471911 17 C 4.462808 5.573307 5.558140 4.910714 3.220631 18 H 5.527276 6.594525 6.577235 5.891643 4.190344 19 H 4.268453 5.734915 5.720738 4.744621 2.599766 20 O 3.805326 4.760120 5.310917 5.270127 3.790835 21 O 4.587168 5.312642 4.733615 4.008961 3.008553 22 H 3.447888 3.331544 4.172050 5.115198 4.644656 23 H 4.385112 4.162461 3.305235 3.616927 3.953181 11 12 13 14 15 11 H 0.000000 12 H 2.555326 0.000000 13 H 2.901935 4.220744 0.000000 14 H 1.785387 2.551226 2.273387 0.000000 15 C 3.422017 3.880999 5.215554 4.892299 0.000000 16 C 3.845198 4.671093 4.913060 5.199663 1.356210 17 C 3.186319 4.935264 4.922783 4.896548 2.235094 18 H 4.160567 5.919988 5.925707 5.897857 2.990165 19 H 2.578652 4.770748 4.246616 4.219465 2.997124 20 O 2.966565 4.037835 5.242658 4.686828 1.381587 21 O 3.751751 5.281714 4.714232 5.223558 2.250592 22 H 3.903627 3.626379 5.729944 5.173255 1.081560 23 H 4.597860 5.110549 5.191658 5.719768 2.167811 16 17 18 19 20 16 C 0.000000 17 C 2.235052 0.000000 18 H 2.990053 1.110372 0.000000 19 H 2.997100 1.110083 1.811884 0.000000 20 O 2.250559 1.433014 2.087638 2.088348 0.000000 21 O 1.381579 1.432973 2.087605 2.088167 2.327310 22 H 2.167817 3.282642 3.982786 3.986333 2.181745 23 H 1.081560 3.282589 3.982615 3.986316 3.288901 21 22 23 21 O 0.000000 22 H 3.288927 0.000000 23 H 2.181713 2.602581 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6898141 0.7579872 0.7502302 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.6965056438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0301517 ==== Energy= 3.015167279E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137185 0.000001726 0.000042511 2 6 -0.000069002 -0.000002910 0.000016226 3 6 -0.000059139 -0.000003668 0.000021642 4 6 -0.000147540 -0.000006153 0.000059795 5 6 -0.000057021 -0.000011823 0.000013649 6 6 -0.000155762 -0.000003575 0.000055879 7 1 -0.000013818 0.000000851 0.000004887 8 1 -0.000002416 -0.000000771 0.000001162 9 1 -0.000001959 -0.000001278 0.000000654 10 1 -0.000030078 0.000000499 0.000014550 11 1 -0.000015573 0.000008499 -0.000011203 12 1 -0.000016722 0.000001575 0.000005952 13 1 -0.000015444 -0.000009958 -0.000009236 14 1 0.000010924 -0.000000415 -0.000005020 15 6 0.000105929 0.000000435 -0.000020736 16 6 0.000104186 0.000000967 -0.000026968 17 6 0.000127412 0.000009363 -0.000042544 18 1 0.000010516 0.000000938 -0.000003633 19 1 0.000014336 0.000000113 -0.000004158 20 8 0.000167753 0.000008439 -0.000048428 21 8 0.000164614 0.000007639 -0.000062755 22 1 0.000008162 -0.000000238 -0.000000621 23 1 0.000007829 -0.000000255 -0.000001605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167753 RMS 0.000052773 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 16 Maximum DWI gradient std dev = 0.033875412 at pt 82 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21691 NET REACTION COORDINATE UP TO THIS POINT = 12.35312 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001298 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 10061000 -2.042922 -0.707413 -0.680179 2 6 10061000 -2.043384 0.698945 -0.685680 3 6 10061000 -1.117808 1.350703 0.116737 4 6 10061003 -0.722598 0.771139 1.451653 5 6 10061003 -0.722523 -0.769825 1.456059 6 6 10061000 -1.109503 -1.358821 0.124079 7 1 10011000 -2.637847 -1.253581 -1.405185 8 1 10011000 -2.637889 1.242983 -1.412781 9 1 10011000 -0.960535 2.425124 0.023160 10 1 10011000 0.269552 1.161718 1.755491 11 1 10011000 0.268083 -1.159021 1.765874 12 1 10011000 -0.947749 -2.432045 0.031705 13 1 10011000 -1.439167 1.145472 2.212466 14 1 10011000 -1.443408 -1.138948 2.215308 15 6 10061000 0.602607 -0.687538 -0.980922 16 6 10061000 0.614814 0.713339 -0.972704 17 6 10061003 2.341724 -0.008275 0.378540 18 1 10011000 3.383666 -0.015823 0.031588 19 1 10011000 2.198750 -0.010874 1.466766 20 8 10081000 1.668244 -1.166025 -0.183583 21 8 10081000 1.687182 1.164039 -0.174942 22 1 10011000 0.338602 -1.396688 -1.741876 23 1 10011000 0.358764 1.436360 -1.724132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406369 0.000000 3 C 2.393064 1.387571 0.000000 4 C 2.911027 2.513539 1.508007 0.000000 5 C 2.512143 2.913589 2.539029 1.540970 0.000000 6 C 1.393712 2.400467 2.709546 2.539464 1.506931 7 H 1.085296 2.164123 3.377730 3.991139 3.476953 8 H 2.166734 1.085398 2.159091 3.477924 3.993778 9 H 3.388073 2.157478 1.089895 2.198379 3.509636 10 H 3.843654 3.394576 2.155457 1.108707 2.191969 11 H 3.395272 3.847731 3.307425 2.192191 1.108495 12 H 2.163455 3.393841 3.787523 3.511030 2.200566 13 H 3.487851 2.993946 2.130133 1.110150 2.180388 14 H 2.988225 3.486194 3.272365 2.179717 1.110128 15 C 2.662642 3.001795 2.884287 3.130707 2.775179 16 C 3.027816 2.673688 2.143618 2.769390 3.144382 17 C 4.564516 4.567483 3.726087 3.339031 3.336258 18 H 5.516590 5.520710 4.705095 4.415574 4.411171 19 H 4.804823 4.809633 3.830930 3.024243 3.018271 20 O 3.772226 4.184065 3.766457 3.484641 2.925948 21 O 4.203721 3.793981 2.826286 2.933806 3.493805 22 H 2.697027 3.343813 3.622669 4.003029 3.427205 23 H 3.384331 2.718912 2.361441 3.420157 4.018713 6 7 8 9 10 6 C 0.000000 7 H 2.164615 0.000000 8 H 3.386338 2.496575 0.000000 9 H 3.788220 4.287938 2.504576 0.000000 10 H 3.303999 4.927119 4.300902 2.471897 0.000000 11 H 2.152477 4.302207 4.931343 4.170450 2.320763 12 H 1.089269 2.511944 4.295223 4.857193 4.167540 13 H 3.277426 4.503297 3.819536 2.580631 1.768844 14 H 2.129102 3.814157 4.501489 4.212040 2.904948 15 C 2.145453 3.316767 3.796607 3.624949 3.319432 16 C 2.910335 3.825653 3.324796 2.530549 2.786270 17 C 3.714794 5.434022 5.437925 4.117359 2.749323 18 H 4.690498 6.313080 6.319013 4.983009 3.749153 19 H 3.816321 5.760650 5.766890 4.242542 2.275992 20 O 2.801376 4.476873 5.084981 4.455286 3.336875 21 O 3.778318 5.105317 4.499413 2.939385 2.395047 22 H 2.362251 2.998848 3.991950 4.405605 4.333795 23 H 3.658515 4.039454 3.018984 2.402340 3.491585 11 12 13 14 15 11 H 0.000000 12 H 2.471069 0.000000 13 H 2.902557 4.218511 0.000000 14 H 1.769632 2.585711 2.284426 0.000000 15 C 2.806972 2.544076 4.210284 3.821758 0.000000 16 C 3.335531 3.652928 3.814562 4.222638 1.400954 17 C 2.747526 4.100682 4.357700 4.356531 2.309559 18 H 3.744530 4.959767 5.418907 5.415781 3.034908 19 H 2.266093 4.221602 3.889427 3.885638 2.999454 20 O 2.400184 2.914202 4.554127 3.929095 1.414313 21 O 3.343234 4.462890 3.933715 4.562635 2.292214 22 H 3.516499 2.423273 5.025918 4.347562 1.073146 23 H 4.350215 4.444603 4.337508 5.039764 2.263352 16 17 18 19 20 16 C 0.000000 17 C 2.308421 0.000000 18 H 3.034275 1.098214 0.000000 19 H 2.997391 1.097581 1.861125 0.000000 20 O 2.294436 1.452565 2.076520 2.083138 0.000000 21 O 1.410506 1.452270 2.076725 2.082625 2.330157 22 H 2.262771 3.230534 3.784755 3.959294 2.061414 23 H 1.073762 3.231150 3.787007 3.957508 3.295518 21 22 23 21 O 0.000000 22 H 3.291089 0.000000 23 H 2.058846 2.833175 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000581 1.0978188 1.0231694 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.5256653954 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.5039986 ==== Energy= 0.503998593 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029301276 0.015750474 0.001051699 2 6 -0.030265504 -0.019013714 0.000499413 3 6 -0.465826435 0.198227472 0.310614006 4 6 -0.011132138 -0.001060698 0.014835723 5 6 -0.010204432 0.000151024 0.015254007 6 6 -0.459084667 -0.199501213 0.308035183 7 1 0.003241686 0.000130608 0.000180711 8 1 0.003110521 -0.000479211 0.000107290 9 1 -0.009298217 0.000195396 -0.003135717 10 1 -0.003907492 0.001029216 0.003838907 11 1 -0.003843730 -0.000989774 0.003978992 12 1 -0.008891169 -0.000333571 -0.003090840 13 1 -0.001216668 -0.001039676 0.000265817 14 1 -0.001166390 0.000933650 0.000269679 15 6 0.536230430 0.163023284 -0.284011158 16 6 0.541325418 -0.159667025 -0.285847509 17 6 -0.044794012 0.000058597 -0.042927503 18 1 0.009193819 -0.000038201 0.006875324 19 1 0.013058300 -0.000066519 0.007537931 20 8 -0.000117086 0.022537172 0.000128642 21 8 0.001521284 -0.020446781 0.002232040 22 1 -0.014358670 0.017457841 -0.028459488 23 1 -0.014273572 -0.016858350 -0.028233149 ------------------------------------------------------------------- Cartesian Forces: Max 0.541325418 RMS 0.147654142 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.018735736 at pt -1 Maximum DWI gradient std dev = 2.130008924 at pt 2 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 10061000 -2.043291 -0.706462 -0.680665 2 6 10061000 -2.043578 0.699563 -0.685173 3 6 10061000 -1.121391 1.353106 0.120347 4 6 10061003 -0.722666 0.770777 1.452243 5 6 10061003 -0.722676 -0.770178 1.455773 6 6 10061000 -1.114471 -1.360113 0.126217 7 1 10011000 -2.637565 -1.252439 -1.405935 8 1 10011000 -2.637412 1.244042 -1.412056 9 1 10011000 -0.960527 2.425696 0.023820 10 1 10011000 0.269042 1.161291 1.756919 11 1 10011000 0.267705 -1.159704 1.765340 12 1 10011000 -0.949893 -2.431660 0.030352 13 1 10011000 -1.439584 1.144521 2.212877 14 1 10011000 -1.443254 -1.139632 2.215017 15 6 10061000 0.608453 -0.687719 -0.983113 16 6 10061000 0.618999 0.710217 -0.975837 17 6 10061003 2.341287 -0.007216 0.378133 18 1 10011000 3.384678 -0.013713 0.032410 19 1 10011000 2.200250 -0.009594 1.467594 20 8 10081000 1.669520 -1.165726 -0.183125 21 8 10081000 1.685918 1.164025 -0.175376 22 1 10011000 0.338297 -1.397112 -1.744021 23 1 10011000 0.355763 1.431780 -1.728371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406032 0.000000 3 C 2.394439 1.387952 0.000000 4 C 2.911285 2.513648 1.507327 0.000000 5 C 2.512459 2.913515 2.539818 1.540959 0.000000 6 C 1.393208 2.400804 2.713235 2.540186 1.506401 7 H 1.085020 2.163938 3.378933 3.991168 3.476888 8 H 2.166190 1.085107 2.158350 3.477706 3.993463 9 H 3.388081 2.157593 1.088873 2.199028 3.510082 10 H 3.844112 3.394880 2.156030 1.108518 2.191978 11 H 3.395449 3.847586 3.309049 2.192173 1.108340 12 H 2.162724 3.393034 3.789719 3.511269 2.200903 13 H 3.487576 2.993574 2.126837 1.110055 2.180192 14 H 2.988755 3.486277 3.271847 2.179618 1.110036 15 C 2.669002 3.007755 2.893951 3.135290 2.779724 16 C 3.030164 2.678416 2.154967 2.774762 3.147124 17 C 4.564485 4.566968 3.729219 3.338681 3.336359 18 H 5.518263 5.521743 4.709627 4.416064 4.412319 19 H 4.807107 4.811172 3.834752 3.025334 3.020285 20 O 3.774048 4.185505 3.771710 3.485258 2.926610 21 O 4.202504 3.792724 2.829168 2.933439 3.493296 22 H 2.698089 3.345225 3.629085 4.005182 3.428905 23 H 3.380122 2.716844 2.367684 3.422899 4.018759 6 7 8 9 10 6 C 0.000000 7 H 2.163077 0.000000 8 H 3.386335 2.496489 0.000000 9 H 3.790321 4.287812 2.503995 0.000000 10 H 3.306172 4.927281 4.300782 2.472689 0.000000 11 H 2.153438 4.301881 4.930877 4.170916 2.321011 12 H 1.088342 2.510323 4.294072 4.857372 4.168469 13 H 3.276132 4.502930 3.819010 2.581254 1.768497 14 H 2.125981 3.814499 4.501509 4.212592 2.904489 15 C 2.156662 3.321795 3.801492 3.628907 3.322922 16 C 2.916454 3.826514 3.328584 2.537141 2.791754 17 C 3.719685 5.433456 5.436715 4.116621 2.749665 18 H 4.697226 6.314324 6.319336 4.983131 3.749901 19 H 3.822377 5.762490 5.767752 4.243303 2.276893 20 O 2.807861 4.478144 5.085954 4.456263 3.337681 21 O 3.782117 5.103536 4.497440 2.938565 2.396103 22 H 2.368479 2.998498 3.992586 4.407501 4.336681 23 H 3.660021 4.033486 3.015692 2.406379 3.496845 11 12 13 14 15 11 H 0.000000 12 H 2.471963 0.000000 13 H 2.902513 4.218090 0.000000 14 H 1.769179 2.585634 2.284157 0.000000 15 C 2.809425 2.548898 4.214963 3.826456 0.000000 16 C 3.336774 3.653112 3.820246 4.225681 1.397995 17 C 2.748148 4.102529 4.357496 4.356519 2.306250 18 H 3.745913 4.963363 5.419359 5.416677 3.031995 19 H 2.268509 4.225573 3.890478 3.887254 2.999939 20 O 2.400341 2.917103 4.554623 3.929520 1.412209 21 O 3.343266 4.463046 3.933560 4.562076 2.289613 22 H 3.518090 2.424484 5.027703 4.349046 1.074804 23 H 4.350811 4.441172 4.340417 5.039735 2.260872 16 17 18 19 20 16 C 0.000000 17 C 2.305259 0.000000 18 H 3.031438 1.099196 0.000000 19 H 2.998139 1.098555 1.860818 0.000000 20 O 2.291538 1.452042 2.077343 2.084032 0.000000 21 O 1.408899 1.451787 2.077505 2.083571 2.329822 22 H 2.260472 3.232231 3.788131 3.963149 2.064483 23 H 1.075293 3.232704 3.790004 3.961550 3.295570 21 22 23 21 O 0.000000 22 H 3.291831 0.000000 23 H 2.062231 2.828989 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8985753 1.0964596 1.0222520 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.4934282429 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy and first derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.4778497 ==== Energy= 0.477849685 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028643059 0.015448329 0.001204260 2 6 -0.029488981 -0.018247751 0.000743129 3 6 -0.434832514 0.185712750 0.290626998 4 6 -0.011390451 -0.000799307 0.014892576 5 6 -0.010597512 0.000017479 0.015261585 6 6 -0.429394125 -0.186396315 0.288109445 7 1 0.003167473 0.000196379 -0.000056742 8 1 0.003053871 -0.000497797 -0.000121355 9 1 -0.009275887 0.000698219 -0.002984849 10 1 -0.003750363 0.001103134 0.003649312 11 1 -0.003697542 -0.001067442 0.003779355 12 1 -0.008931551 -0.000815809 -0.002943536 13 1 -0.001085232 -0.001164237 0.000529530 14 1 -0.001044628 0.001073067 0.000530652 15 6 0.504050982 0.149503659 -0.266389803 16 6 0.508134023 -0.147034482 -0.268272943 17 6 -0.043193986 0.000045400 -0.041566231 18 1 0.008595885 -0.000031566 0.006826428 19 1 0.012759027 -0.000059199 0.006949576 20 8 0.000982164 0.021831741 0.000570613 21 8 0.002425277 -0.020035333 0.002409172 22 1 -0.013954624 0.017790730 -0.026954525 23 1 -0.013888247 -0.017271649 -0.026792649 ------------------------------------------------------------------- Cartesian Forces: Max 0.508134023 RMS 0.138303683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0075563377 Magnitude of corrector gradient = 0.5540892506 Magnitude of analytic gradient = 1.1488366702 Magnitude of difference = 0.8666290917 Angle between gradients (degrees)= 46.5348 Pt 58 Step number 2 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.011868661 at pt -1 Maximum DWI gradient std dev = 2.087547469 at pt 2 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 10061000 -2.043443 -0.705717 -0.681095 2 6 10061000 -2.043566 0.700221 -0.684735 3 6 10061000 -1.121901 1.354095 0.121751 4 6 10061003 -0.722652 0.770471 1.452666 5 6 10061003 -0.722748 -0.770482 1.455431 6 6 10061000 -1.116235 -1.360115 0.126355 7 1 10011000 -2.637553 -1.251443 -1.406586 8 1 10011000 -2.637211 1.245016 -1.411413 9 1 10011000 -0.959833 2.426149 0.024611 10 1 10011000 0.268871 1.160838 1.757905 11 1 10011000 0.267637 -1.160223 1.764599 12 1 10011000 -0.951134 -2.431257 0.029383 13 1 10011000 -1.439867 1.143782 2.213196 14 1 10011000 -1.443046 -1.140301 2.214726 15 6 10061000 0.610526 -0.688783 -0.983424 16 6 10061000 0.619599 0.708364 -0.976964 17 6 10061003 2.341167 -0.006299 0.378028 18 1 10011000 3.384942 -0.011872 0.032633 19 1 10011000 2.200638 -0.008470 1.467816 20 8 10081000 1.670627 -1.165570 -0.182725 21 8 10081000 1.684807 1.164097 -0.175770 22 1 10011000 0.339042 -1.398787 -1.743941 23 1 10011000 0.354147 1.429013 -1.730149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405942 0.000000 3 C 2.395126 1.388322 0.000000 4 C 2.911452 2.513609 1.507100 0.000000 5 C 2.512603 2.913390 2.540050 1.540955 0.000000 6 C 1.392812 2.400581 2.714220 2.540355 1.506301 7 H 1.084952 2.163996 3.379622 3.991278 3.476916 8 H 2.165937 1.085024 2.158392 3.477596 3.993269 9 H 3.388335 2.157887 1.088577 2.199287 3.510256 10 H 3.844417 3.395000 2.156060 1.108457 2.191984 11 H 3.395451 3.847356 3.309314 2.192158 1.108307 12 H 2.162269 3.392568 3.790327 3.511267 2.200897 13 H 3.487387 2.993193 2.125906 1.110028 2.180108 14 H 2.989166 3.486405 3.271955 2.179622 1.110011 15 C 2.671187 3.010439 2.897596 3.137088 2.780702 16 C 3.029679 2.679162 2.158000 2.776436 3.147289 17 C 4.564617 4.566674 3.729502 3.338444 3.336517 18 H 5.518894 5.521810 4.710142 4.415980 4.412817 19 H 4.807930 4.811339 3.835067 3.025327 3.021092 20 O 3.775467 4.186695 3.773544 3.485763 2.927096 21 O 4.201357 3.791436 2.828821 2.933020 3.492811 22 H 2.699300 3.347322 3.632289 4.006391 3.429016 23 H 3.377280 2.715336 2.369359 3.423957 4.018134 6 7 8 9 10 6 C 0.000000 7 H 2.162435 0.000000 8 H 3.385972 2.496464 0.000000 9 H 3.790858 4.288094 2.504163 0.000000 10 H 3.306914 4.927515 4.300811 2.472859 0.000000 11 H 2.153811 4.301728 4.930554 4.170887 2.321071 12 H 1.088121 2.509577 4.293452 4.857415 4.168854 13 H 3.275537 4.502707 3.818595 2.581627 1.768436 14 H 2.125186 3.814852 4.501627 4.213034 2.904237 15 C 2.159629 3.323503 3.804017 3.631110 3.324561 16 C 2.917026 3.825501 3.329197 2.539398 2.794145 17 C 3.721530 5.433497 5.436187 4.115617 2.749668 18 H 4.699695 6.314929 6.319126 4.982076 3.749894 19 H 3.824671 5.763268 5.767666 4.242498 2.276654 20 O 2.810690 4.479467 5.087049 4.456765 3.338134 21 O 3.782693 5.102209 4.495909 2.937184 2.396660 22 H 2.370092 2.999273 3.994790 4.409647 4.338148 23 H 3.658943 4.029864 3.013912 2.408320 3.499387 11 12 13 14 15 11 H 0.000000 12 H 2.472227 0.000000 13 H 2.902627 4.217676 0.000000 14 H 1.769025 2.585395 2.284085 0.000000 15 C 2.809173 2.549662 4.216726 3.827425 0.000000 16 C 3.336414 3.652007 3.822055 4.225985 1.397191 17 C 2.748389 4.103806 4.357378 4.356568 2.305310 18 H 3.746465 4.965379 5.419333 5.417042 3.031165 19 H 2.269605 4.227606 3.890572 3.887846 2.999976 20 O 2.400099 2.919004 4.555075 3.929805 1.411474 21 O 3.343032 4.462829 3.933339 4.561599 2.289006 22 H 3.517366 2.423887 5.028728 4.348988 1.075266 23 H 4.350274 4.438625 4.341636 5.039178 2.260174 16 17 18 19 20 16 C 0.000000 17 C 2.304462 0.000000 18 H 3.030701 1.099452 0.000000 19 H 2.998414 1.098813 1.860736 0.000000 20 O 2.290656 1.451888 2.077564 2.084245 0.000000 21 O 1.408642 1.451664 2.077690 2.083836 2.329721 22 H 2.259879 3.232690 3.789097 3.964077 2.065165 23 H 1.075680 3.233076 3.790682 3.962684 3.295376 21 22 23 21 O 0.000000 22 H 3.292206 0.000000 23 H 2.063233 2.827874 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8981820 1.0961005 1.0220130 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.4850315673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy and first derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.4711651 ==== Energy= 0.471165103 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028510827 0.015509689 0.001220851 2 6 -0.029243237 -0.017900142 0.000833511 3 6 -0.426868966 0.182578907 0.285553948 4 6 -0.011422131 -0.000690950 0.014930159 5 6 -0.010739166 0.000018567 0.015244311 6 6 -0.421931848 -0.182988402 0.283033215 7 1 0.003142802 0.000227945 -0.000122536 8 1 0.003044321 -0.000488354 -0.000180074 9 1 -0.009253839 0.000839786 -0.002942921 10 1 -0.003704145 0.001122653 0.003603650 11 1 -0.003662019 -0.001089883 0.003721659 12 1 -0.008957665 -0.000937649 -0.002906820 13 1 -0.001047855 -0.001193472 0.000600452 14 1 -0.001014244 0.001114671 0.000601512 15 6 0.495849017 0.145881663 -0.261897334 16 6 0.499657997 -0.143957716 -0.263870651 17 6 -0.042767288 0.000042182 -0.041201523 18 1 0.008439850 -0.000028732 0.006813353 19 1 0.012679684 -0.000053699 0.006793957 20 8 0.001354235 0.021548550 0.000784255 21 8 0.002580686 -0.020009626 0.002362498 22 1 -0.013839898 0.017856759 -0.026552564 23 1 -0.013785461 -0.017402747 -0.026422910 ------------------------------------------------------------------- Cartesian Forces: Max 0.499657997 RMS 0.135923876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0021260510 Magnitude of corrector gradient = 0.9250336483 Magnitude of analytic gradient = 1.1290685146 Magnitude of difference = 0.4901709584 Angle between gradients (degrees)= 25.1894 Pt 58 Step number 3 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.012047254 at pt 53 Maximum DWI gradient std dev = 1.882478378 at pt 2 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 10061000 -2.043511 -0.705306 -0.681336 2 6 10061000 -2.043538 0.700604 -0.684491 3 6 10061000 -1.121901 1.354530 0.122347 4 6 10061003 -0.722636 0.770303 1.452893 5 6 10061003 -0.722782 -0.770649 1.455231 6 6 10061000 -1.116947 -1.359992 0.126246 7 1 10011000 -2.637574 -1.250878 -1.406953 8 1 10011000 -2.637120 1.245574 -1.411050 9 1 10011000 -0.959362 2.426402 0.025081 10 1 10011000 0.268808 1.160575 1.758431 11 1 10011000 0.267627 -1.160506 1.764150 12 1 10011000 -0.951769 -2.431021 0.028862 13 1 10011000 -1.440016 1.143377 2.213372 14 1 10011000 -1.442923 -1.140683 2.214558 15 6 10061000 0.611357 -0.689478 -0.983424 16 6 10061000 0.619604 0.707421 -0.977421 17 6 10061003 2.341128 -0.005788 0.377997 18 1 10011000 3.385021 -0.010836 0.032705 19 1 10011000 2.200754 -0.007837 1.467885 20 8 10081000 1.671245 -1.165497 -0.182499 21 8 10081000 1.684185 1.164144 -0.175993 22 1 10011000 0.339574 -1.399879 -1.743675 23 1 10011000 0.353348 1.427584 -1.730938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405914 0.000000 3 C 2.395454 1.388532 0.000000 4 C 2.911540 2.513573 1.507012 0.000000 5 C 2.512670 2.913313 2.540130 1.540954 0.000000 6 C 1.392595 2.400401 2.714530 2.540400 1.506284 7 H 1.084933 2.164050 3.379967 3.991350 3.476945 8 H 2.165823 1.084997 2.158487 3.477542 3.993170 9 H 3.388510 2.158079 1.088479 2.199397 3.510332 10 H 3.844580 3.395053 2.156029 1.108435 2.191987 11 H 3.395433 3.847215 3.309337 2.192152 1.108301 12 H 2.162030 3.392331 3.790526 3.511246 2.200863 13 H 3.487287 2.992975 2.125598 1.110020 2.180068 14 H 2.989392 3.486483 3.272078 2.179636 1.110002 15 C 2.672046 3.011670 2.899117 3.137856 2.780926 16 C 3.029133 2.679213 2.158954 2.777048 3.147140 17 C 4.564709 4.566527 3.729395 3.338319 3.336614 18 H 5.519157 5.521754 4.710053 4.415876 4.413042 19 H 4.808263 4.811302 3.834912 3.025217 3.021441 20 O 3.776244 4.187355 3.774272 3.486043 2.927359 21 O 4.200706 3.790694 2.828316 2.932775 3.492536 22 H 2.700017 3.348600 3.633830 4.006998 3.428926 23 H 3.375770 2.714519 2.369886 3.424404 4.017706 6 7 8 9 10 6 C 0.000000 7 H 2.162154 0.000000 8 H 3.385731 2.496455 0.000000 9 H 3.791021 4.288298 2.504335 0.000000 10 H 3.307205 4.927658 4.300843 2.472898 0.000000 11 H 2.153966 4.301657 4.930382 4.170824 2.321089 12 H 1.088059 2.509232 4.293147 4.857430 4.169026 13 H 3.275260 4.502594 3.818368 2.581820 1.768430 14 H 2.124949 3.815059 4.501707 4.213281 2.904111 15 C 2.160553 3.324169 3.805245 3.632210 3.325328 16 C 2.916828 3.824741 3.329248 2.540284 2.795228 17 C 3.722301 5.433578 5.435949 4.115013 2.749639 18 H 4.700711 6.315217 6.318953 4.981350 3.749816 19 H 3.825632 5.763615 5.767523 4.241879 2.276405 20 O 2.811968 4.480234 5.087691 4.457008 3.338361 21 O 3.782718 5.101490 4.495072 2.936336 2.396936 22 H 2.370580 2.999833 3.996219 4.410913 4.338857 23 H 3.658070 4.027995 3.013031 2.409242 3.500591 11 12 13 14 15 11 H 0.000000 12 H 2.472318 0.000000 13 H 2.902710 4.217439 0.000000 14 H 1.768966 2.585242 2.284062 0.000000 15 C 2.808768 2.549717 4.217462 3.827628 0.000000 16 C 3.336054 3.651252 3.822729 4.225901 1.396936 17 C 2.748490 4.104488 4.357319 4.356602 2.304996 18 H 3.746703 4.966392 5.419271 5.417202 3.030888 19 H 2.270110 4.228594 3.890533 3.888090 2.999955 20 O 2.399919 2.920004 4.555331 3.929954 1.411182 21 O 3.342872 4.462671 3.933208 4.561334 2.288847 22 H 3.516719 2.423367 5.029246 4.348803 1.075415 23 H 4.349851 4.437236 4.342177 5.038802 2.259934 16 17 18 19 20 16 C 0.000000 17 C 2.304228 0.000000 18 H 3.030474 1.099529 0.000000 19 H 2.998524 1.098892 1.860709 0.000000 20 O 2.290342 1.451835 2.077639 2.084304 0.000000 21 O 1.408622 1.451627 2.077733 2.083919 2.329686 22 H 2.259706 3.232831 3.789420 3.964327 2.065321 23 H 1.075786 3.233177 3.790848 3.963055 3.295236 21 22 23 21 O 0.000000 22 H 3.292388 0.000000 23 H 2.063584 2.827526 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980587 1.0959890 1.0219399 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.4824649912 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy and first derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.4690951 ==== Energy= 0.469095130 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028484415 0.015580772 0.001216564 2 6 -0.029151743 -0.017739193 0.000870955 3 6 -0.424374630 0.181633733 0.283990763 4 6 -0.011418676 -0.000644651 0.014950759 5 6 -0.010795790 0.000031132 0.015231013 6 6 -0.419657507 -0.181910145 0.281460678 7 1 0.003133721 0.000242206 -0.000143430 8 1 0.003043254 -0.000481148 -0.000197717 9 1 -0.009242188 0.000884823 -0.002929748 10 1 -0.003688586 0.001128854 0.003590531 11 1 -0.003652421 -0.001096942 0.003702421 12 1 -0.008970874 -0.000974107 -0.002895558 13 1 -0.001035198 -0.001200838 0.000622289 14 1 -0.001005654 0.001129435 0.000624458 15 6 0.493317042 0.144700631 -0.260494910 16 6 0.497030280 -0.143065799 -0.262524968 17 6 -0.042634590 0.000043808 -0.041087819 18 1 0.008392740 -0.000028787 0.006809243 19 1 0.012655215 -0.000051536 0.006746532 20 8 0.001499925 0.021427089 0.000885366 21 8 0.002599072 -0.020031375 0.002314026 22 1 -0.013804347 0.017870068 -0.026427809 23 1 -0.013754633 -0.017448030 -0.026313638 ------------------------------------------------------------------- Cartesian Forces: Max 0.497030280 RMS 0.135188045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0006063061 Magnitude of corrector gradient = 1.0468500863 Magnitude of analytic gradient = 1.1229562382 Magnitude of difference = 0.2686812777 Angle between gradients (degrees)= 13.6490 Pt 58 Step number 4 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.012400736 at pt 35 Maximum DWI gradient std dev = 1.967281914 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 = 0.17291 NET REACTION COORDINATE UP TO THIS POINT = 0.17291 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.044337 -0.705465 -0.680896 2 6 10061000 -2.044543 0.699404 -0.684844 3 6 10061000 -1.134793 1.359377 0.130045 4 6 10061003 -0.723069 0.770560 1.453040 5 6 10061003 -0.723111 -0.770389 1.456076 6 6 10061000 -1.128577 -1.365733 0.134998 7 1 10011000 -2.636301 -1.251676 -1.406551 8 1 10011000 -2.636069 1.244439 -1.411859 9 1 10011000 -0.963903 2.426618 0.023216 10 1 10011000 0.267496 1.161505 1.758918 11 1 10011000 0.266247 -1.160533 1.766275 12 1 10011000 -0.954397 -2.432071 0.028625 13 1 10011000 -1.440123 1.143469 2.213494 14 1 10011000 -1.443461 -1.139527 2.215238 15 6 10061000 0.625195 -0.684092 -0.991402 16 6 10061000 0.634851 0.704720 -0.984725 17 6 10061003 2.339815 -0.006608 0.376712 18 1 10011000 3.387952 -0.012531 0.035328 19 1 10011000 2.205534 -0.008889 1.470173 20 8 10081000 1.670326 -1.165085 -0.182830 21 8 10081000 1.685293 1.163579 -0.175561 22 1 10011000 0.333310 -1.390629 -1.754002 23 1 10011000 0.349267 1.422616 -1.739517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404875 0.000000 3 C 2.397596 1.388255 0.000000 4 C 2.911715 2.514340 1.505503 0.000000 5 C 2.513266 2.913763 2.542390 1.540952 0.000000 6 C 1.392930 2.403316 2.725121 2.542718 1.504687 7 H 1.084132 2.162811 3.381309 3.990884 3.476574 8 H 2.164850 1.084212 2.155112 3.477323 3.992993 9 H 3.387190 2.156942 1.086103 2.201119 3.511684 10 H 3.844846 3.395738 2.158425 1.107980 2.192084 11 H 3.396252 3.848000 3.315133 2.192255 1.107819 12 H 2.161611 3.391695 3.797092 3.512736 2.202793 13 H 3.487281 2.993808 2.116744 1.109738 2.179597 14 H 2.989491 3.486179 3.269225 2.179070 1.109727 15 C 2.687614 3.022505 2.920781 3.147876 2.795626 16 C 3.042858 2.696128 2.191558 2.791232 3.158721 17 C 4.563740 4.565956 3.741612 3.338223 3.336151 18 H 5.522943 5.526074 4.727190 4.418556 4.415168 19 H 4.813910 4.817565 3.850440 3.030603 3.026061 20 O 3.775982 4.186716 3.786752 3.485848 2.927514 21 O 4.202241 3.792954 2.843346 2.933771 3.493262 22 H 2.697075 3.341485 3.642457 4.008964 3.435888 23 H 3.373240 2.713982 2.387822 3.430379 4.021329 6 7 8 9 10 6 C 0.000000 7 H 2.159309 0.000000 8 H 3.387963 2.496121 0.000000 9 H 3.797570 4.286140 2.500625 0.000000 10 H 3.312562 4.927035 4.300162 2.475786 0.000000 11 H 2.156085 4.301153 4.930300 4.173628 2.322050 12 H 1.085694 2.506365 4.291823 4.858701 4.171418 13 H 3.273118 4.502476 3.818857 2.582746 1.767180 14 H 2.116062 3.814813 4.501271 4.213351 2.903506 15 C 2.192972 3.336443 3.812067 3.637471 3.331431 16 C 2.941128 3.834822 3.342553 2.556734 2.805562 17 C 3.733014 5.430649 5.433556 4.118264 2.751270 18 H 4.715944 6.317129 6.321641 4.988811 3.753181 19 H 3.839273 5.767446 5.772180 4.250966 2.282365 20 O 2.824028 4.477948 5.085406 4.458918 3.339362 21 O 3.796278 5.101467 4.495457 2.941601 2.398408 22 H 2.388735 2.993095 3.984703 4.405978 4.342618 23 H 3.670521 4.021980 3.008544 2.416539 3.509119 11 12 13 14 15 11 H 0.000000 12 H 2.475117 0.000000 13 H 2.901746 4.218302 0.000000 14 H 1.767798 2.586722 2.283000 0.000000 15 C 2.821457 2.567293 4.228105 3.843084 0.000000 16 C 3.344105 3.659514 3.837528 4.237970 1.388861 17 C 2.749930 4.105590 4.357106 4.356244 2.295788 18 H 3.749551 4.970936 5.421351 5.418919 3.022911 19 H 2.274818 4.234978 3.895032 3.892124 3.002119 20 O 2.402180 2.922180 4.554853 3.930274 1.406215 21 O 3.344535 4.465238 3.933982 4.561723 2.281072 22 H 3.528426 2.433218 5.030680 4.356011 1.079792 23 H 4.355471 4.436720 4.348119 5.041680 2.252561 16 17 18 19 20 16 C 0.000000 17 C 2.294864 0.000000 18 H 3.022337 1.102347 0.000000 19 H 3.000467 1.101677 1.859275 0.000000 20 O 2.282852 1.450301 2.079955 2.087021 0.000000 21 O 1.403112 1.450084 2.080086 2.086569 2.328724 22 H 2.252377 3.237518 3.798907 3.976146 2.075346 23 H 1.080114 3.237806 3.800438 3.974550 3.296160 21 22 23 21 O 0.000000 22 H 3.292918 0.000000 23 H 2.073167 2.813328 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8937108 1.0919792 1.0192054 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.3867687514 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.4037956 ==== Energy= 0.403795576 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026377165 0.013742196 0.001856349 2 6 -0.027154891 -0.016259142 0.001482014 3 6 -0.349306840 0.150041634 0.234641979 4 6 -0.012334079 -0.000097355 0.014972726 5 6 -0.011649695 -0.000592699 0.015328172 6 6 -0.346229269 -0.149924784 0.232481130 7 1 0.002947933 0.000352364 -0.000793161 8 1 0.002844999 -0.000626998 -0.000850837 9 1 -0.009234482 0.002063205 -0.002475068 10 1 -0.003264985 0.001323286 0.003031321 11 1 -0.003214594 -0.001291724 0.003161307 12 1 -0.008951645 -0.002151011 -0.002434919 13 1 -0.000686445 -0.001556548 0.001361768 14 1 -0.000656041 0.001474662 0.001354032 15 6 0.412991594 0.112451900 -0.218234837 16 6 0.414951720 -0.110949407 -0.219846817 17 6 -0.037837396 0.000016181 -0.036989661 18 1 0.006654399 -0.000020056 0.006596578 19 1 0.011695615 -0.000052302 0.005056762 20 8 0.004094067 0.019779439 0.001521077 21 8 0.005520527 -0.018169851 0.003266766 22 1 -0.012420901 0.018663194 -0.022273555 23 1 -0.012382427 -0.018216186 -0.022213123 ------------------------------------------------------------------- Cartesian Forces: Max 0.414951720 RMS 0.112182018 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000710157 at pt 61 Maximum DWI gradient std dev = 0.074166788 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 10061000 -2.044380 -0.705038 -0.681158 2 6 10061000 -2.044482 0.699840 -0.684581 3 6 10061000 -1.134517 1.359716 0.130495 4 6 10061003 -0.723038 0.770380 1.453268 5 6 10061003 -0.723136 -0.770570 1.455842 6 6 10061000 -1.129065 -1.365474 0.134690 7 1 10011000 -2.636367 -1.251062 -1.406946 8 1 10011000 -2.636010 1.245057 -1.411456 9 1 10011000 -0.963256 2.426869 0.023766 10 1 10011000 0.267476 1.161201 1.759448 11 1 10011000 0.266283 -1.160827 1.765737 12 1 10011000 -0.954961 -2.431788 0.028093 13 1 10011000 -1.440271 1.143047 2.213674 14 1 10011000 -1.443313 -1.139961 2.215043 15 6 10061000 0.625730 -0.684930 -0.991232 16 6 10061000 0.634501 0.703788 -0.985047 17 6 10061003 2.339820 -0.006057 0.376724 18 1 10011000 3.387932 -0.011401 0.035310 19 1 10011000 2.205487 -0.008197 1.470163 20 8 10081000 1.670990 -1.165025 -0.182588 21 8 10081000 1.684616 1.163646 -0.175805 22 1 10011000 0.334107 -1.392079 -1.753373 23 1 10011000 0.348612 1.421306 -1.740037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404883 0.000000 3 C 2.397883 1.388460 0.000000 4 C 2.911800 2.514277 1.505444 0.000000 5 C 2.513315 2.913670 2.542420 1.540952 0.000000 6 C 1.392691 2.403064 2.725199 2.542710 1.504703 7 H 1.084139 2.162905 3.381633 3.990974 3.476619 8 H 2.164770 1.084211 2.155282 3.477272 3.992898 9 H 3.387417 2.157182 1.086065 2.201167 3.511711 10 H 3.845008 3.395774 2.158351 1.107973 2.192083 11 H 3.396204 3.847827 3.315026 2.192248 1.107829 12 H 2.161373 3.391468 3.797134 3.512661 2.202692 13 H 3.487179 2.993557 2.116617 1.109739 2.179569 14 H 2.989720 3.486273 3.269417 2.179105 1.109726 15 C 2.688129 3.023516 2.921869 3.148441 2.795522 16 C 3.041963 2.695782 2.191825 2.791546 3.158298 17 C 4.563869 4.565825 3.741254 3.338098 3.336266 18 H 5.523085 5.525868 4.726686 4.418355 4.415329 19 H 4.814057 4.817310 3.849873 3.030301 3.026260 20 O 3.776789 4.187415 3.787243 3.486142 2.927778 21 O 4.201520 3.792115 2.842494 2.933485 3.492954 22 H 2.697938 3.343071 3.643925 4.009530 3.435564 23 H 3.371791 2.713189 2.387960 3.430647 4.020772 6 7 8 9 10 6 C 0.000000 7 H 2.159095 0.000000 8 H 3.387672 2.496123 0.000000 9 H 3.797587 4.286423 2.500930 0.000000 10 H 3.312741 4.927207 4.300220 2.475724 0.000000 11 H 2.156198 4.301097 4.930125 4.173463 2.322037 12 H 1.085679 2.506107 4.291551 4.858666 4.171512 13 H 3.272873 4.502365 3.818607 2.582913 1.767215 14 H 2.116005 3.815040 4.501370 4.213601 2.903397 15 C 2.193204 3.336854 3.813185 3.638460 3.332085 16 C 2.940378 3.833798 3.342310 2.557252 2.806455 17 C 3.733598 5.430833 5.433392 4.117526 2.751186 18 H 4.716635 6.317359 6.321368 4.987798 3.752985 19 H 3.839912 5.767670 5.771868 4.250005 2.281900 20 O 2.825093 4.478814 5.086144 4.459096 3.339563 21 O 3.796005 5.100726 4.494582 2.940542 2.398645 22 H 2.388799 2.993929 3.986601 4.407464 4.343224 23 H 3.669370 4.020273 3.007822 2.417262 3.510076 11 12 13 14 15 11 H 0.000000 12 H 2.475113 0.000000 13 H 2.901863 4.218025 0.000000 14 H 1.767776 2.586514 2.283011 0.000000 15 C 2.820737 2.566928 4.228626 3.842941 0.000000 16 C 3.343529 3.658508 3.837896 4.237606 1.388759 17 C 2.749983 4.106251 4.357053 4.356289 2.295709 18 H 3.749700 4.971825 5.421215 5.419023 3.022779 19 H 2.275177 4.235775 3.894833 3.892233 3.002011 20 O 2.401913 2.923131 4.555130 3.930413 1.406047 21 O 3.344313 4.464984 3.933822 4.561436 2.281094 22 H 3.527352 2.432347 5.031177 4.355584 1.079797 23 H 4.354841 4.435304 4.348490 5.041205 2.252494 16 17 18 19 20 16 C 0.000000 17 C 2.294867 0.000000 18 H 3.022252 1.102330 0.000000 19 H 3.000496 1.101661 1.859298 0.000000 20 O 2.282699 1.450300 2.079956 2.086989 0.000000 21 O 1.403240 1.450098 2.080046 2.086560 2.328720 22 H 2.252381 3.237477 3.798882 3.975975 2.075133 23 H 1.080081 3.237739 3.800259 3.974525 3.295973 21 22 23 21 O 0.000000 22 H 3.293072 0.000000 23 H 2.073190 2.813454 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8936819 1.0919565 1.0191907 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.3865990763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy and first derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.4033739 ==== Energy= 0.403373917 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026416432 0.013870895 0.001831546 2 6 -0.027125098 -0.016139787 0.001496536 3 6 -0.348709452 0.149846903 0.234299156 4 6 -0.012313038 -0.000066026 0.014999851 5 6 -0.011687714 -0.000565915 0.015314396 6 6 -0.345756936 -0.149687675 0.232166724 7 1 0.002947993 0.000364718 -0.000796422 8 1 0.002853435 -0.000617541 -0.000851440 9 1 -0.009230573 0.002080835 -0.002475106 10 1 -0.003263362 0.001326545 0.003030171 11 1 -0.003219425 -0.001294703 0.003154061 12 1 -0.008968801 -0.002166118 -0.002436321 13 1 -0.000679034 -0.001557502 0.001367474 14 1 -0.000652973 0.001483519 0.001362089 15 6 0.412473350 0.112071649 -0.217895164 16 6 0.414423740 -0.110778749 -0.219528792 17 6 -0.037857584 0.000023211 -0.037004381 18 1 0.006666595 -0.000022433 0.006601076 19 1 0.011702570 -0.000050944 0.005066789 20 8 0.004183673 0.019720886 0.001616305 21 8 0.005464703 -0.018261778 0.003194497 22 1 -0.012436783 0.018658916 -0.022283445 23 1 -0.012398855 -0.018238906 -0.022229601 ------------------------------------------------------------------- Cartesian Forces: Max 0.414423740 RMS 0.112023722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000180222 Magnitude of corrector gradient = 0.9299140237 Magnitude of analytic gradient = 0.9305389191 Magnitude of difference = 0.0081833698 Angle between gradients (degrees)= 0.5026 Pt 59 Step number 2 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000748477 at pt 57 Maximum DWI gradient std dev = 0.043020878 at pt 59 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 = 0.21762 NET REACTION COORDINATE UP TO THIS POINT = 0.39053 # OF POINTS ALONG THE PATH = 59 # 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 10061000 -2.045354 -0.704628 -0.681019 2 6 10061000 -2.045506 0.699155 -0.684567 3 6 10061000 -1.146801 1.364902 0.138626 4 6 10061003 -0.723538 0.770427 1.453801 5 6 10061003 -0.723599 -0.770566 1.456487 6 6 10061000 -1.141097 -1.370774 0.142906 7 1 10011000 -2.635067 -1.250980 -1.407378 8 1 10011000 -2.634778 1.244626 -1.412060 9 1 10011000 -0.967523 2.427981 0.022667 10 1 10011000 0.266105 1.161895 1.760580 11 1 10011000 0.264924 -1.161396 1.767125 12 1 10011000 -0.958888 -2.433037 0.027212 13 1 10011000 -1.440468 1.142347 2.214431 14 1 10011000 -1.443553 -1.139138 2.215867 15 6 10061000 0.640199 -0.680961 -0.998991 16 6 10061000 0.649208 0.700242 -0.992758 17 6 10061003 2.338447 -0.006173 0.375370 18 1 10011000 3.390551 -0.011619 0.038214 19 1 10011000 2.210515 -0.008348 1.472072 20 8 10081000 1.671008 -1.164492 -0.182583 21 8 10081000 1.684960 1.163129 -0.175648 22 1 10011000 0.328714 -1.383336 -1.762615 23 1 10011000 0.343502 1.413266 -1.749056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403788 0.000000 3 C 2.400452 1.388718 0.000000 4 C 2.912120 2.515014 1.504073 0.000000 5 C 2.514024 2.914040 2.544813 1.540995 0.000000 6 C 1.392941 2.405676 2.735685 2.545102 1.503345 7 H 1.083447 2.161727 3.383475 3.990786 3.476525 8 H 2.163662 1.083525 2.152480 3.477192 3.992764 9 H 3.386758 2.156633 1.084308 2.203443 3.513693 10 H 3.845537 3.396530 2.160613 1.107589 2.192348 11 H 3.396974 3.848445 3.320716 2.192525 1.107440 12 H 2.160879 3.390870 3.804217 3.514645 2.204994 13 H 3.487239 2.994441 2.108254 1.109446 2.178902 14 H 2.990470 3.486285 3.266987 2.178441 1.109431 15 C 2.704415 3.035884 2.945012 3.159508 2.810221 16 C 3.054752 2.712281 2.224286 2.806245 3.169649 17 C 4.563059 4.565085 3.752712 3.337945 3.336051 18 H 5.526900 5.529767 4.742621 4.420544 4.417434 19 H 4.820066 4.823419 3.864643 3.035703 3.031542 20 O 3.777732 4.187797 3.800138 3.486476 2.928458 21 O 4.202281 3.793501 2.856283 2.934312 3.493451 22 H 2.695681 3.337047 3.653036 4.011392 3.441724 23 H 3.366425 2.711172 2.405553 3.436584 4.022851 6 7 8 9 10 6 C 0.000000 7 H 2.156311 0.000000 8 H 3.389591 2.495611 0.000000 9 H 3.804619 4.284913 2.497700 0.000000 10 H 3.318357 4.926938 4.299722 2.478942 0.000000 11 H 2.158430 4.300632 4.929953 4.176803 2.323300 12 H 1.083968 2.502975 4.290143 4.861028 4.174770 13 H 3.270568 4.502508 3.819460 2.584640 1.765999 14 H 2.107676 3.815772 4.501467 4.214388 2.902579 15 C 2.225485 3.349487 3.821516 3.646104 3.339355 16 C 2.963787 3.842608 3.355105 2.574876 2.817936 17 C 3.744783 5.428036 5.430688 4.120552 2.752779 18 H 4.732239 6.319321 6.323451 4.994467 3.755775 19 H 3.854373 5.771917 5.776247 4.258686 2.287671 20 O 2.838384 4.477709 5.084806 4.462043 3.340915 21 O 3.809035 5.099776 4.493940 2.945310 2.400444 22 H 2.406556 2.987927 3.976350 4.403817 4.346841 23 H 3.678918 4.010838 3.002026 2.426404 3.519478 11 12 13 14 15 11 H 0.000000 12 H 2.478322 0.000000 13 H 2.900978 4.218912 0.000000 14 H 1.766567 2.588297 2.281487 0.000000 15 C 2.832498 2.584558 4.240248 3.858401 0.000000 16 C 3.351168 3.666572 3.853345 4.249499 1.381247 17 C 2.751548 4.108929 4.356770 4.355980 2.286537 18 H 3.752421 4.978052 5.422758 5.420519 3.014672 19 H 2.280768 4.244037 3.899343 3.896682 3.004073 20 O 2.403839 2.927383 4.555048 3.931119 1.401032 21 O 3.345786 4.468053 3.934617 4.561510 2.273783 22 H 3.537286 2.441981 5.032492 4.362211 1.083271 23 H 4.358737 4.432313 4.354903 5.042712 2.244196 16 17 18 19 20 16 C 0.000000 17 C 2.285678 0.000000 18 H 3.014069 1.104819 0.000000 19 H 3.002527 1.104141 1.856998 0.000000 20 O 2.275454 1.448616 2.081993 2.089407 0.000000 21 O 1.398112 1.448425 2.082020 2.088911 2.327673 22 H 2.244258 3.241386 3.807812 3.986849 2.084741 23 H 1.083442 3.241574 3.809086 3.985272 3.295595 21 22 23 21 O 0.000000 22 H 3.292773 0.000000 23 H 2.082712 2.796675 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8892599 1.0878675 1.0163952 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.2911741300 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.3490816 ==== Energy= 0.349081553 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024430517 0.012096244 0.002450415 2 6 -0.025133868 -0.014371816 0.002159751 3 6 -0.287912649 0.123880146 0.194006445 4 6 -0.013072804 0.000519311 0.015030259 5 6 -0.012467497 -0.001152513 0.015349547 6 6 -0.286236286 -0.123299728 0.192091380 7 1 0.002783453 0.000498857 -0.001383253 8 1 0.002684957 -0.000766628 -0.001440475 9 1 -0.009182899 0.002909883 -0.001990297 10 1 -0.002874893 0.001484894 0.002490763 11 1 -0.002824790 -0.001451643 0.002625235 12 1 -0.008937354 -0.002986217 -0.001945046 13 1 -0.000350935 -0.001856053 0.002066941 14 1 -0.000330570 0.001784509 0.002060009 15 6 0.345961860 0.085913615 -0.184017168 16 6 0.346685791 -0.085037021 -0.185447012 17 6 -0.033031116 0.000016555 -0.032840165 18 1 0.005096354 -0.000023320 0.006290323 19 1 0.010660325 -0.000053974 0.003550223 20 8 0.006676927 0.017770399 0.002241459 21 8 0.008058186 -0.016298286 0.003899857 22 1 -0.010925916 0.018871844 -0.018622389 23 1 -0.010895758 -0.018449059 -0.018626803 ------------------------------------------------------------------- Cartesian Forces: Max 0.346685791 RMS 0.093250338 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000085693 at pt 41 Maximum DWI gradient std dev = 0.001633209 at pt 25 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 0.60839 # 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 10061000 -2.046437 -0.704114 -0.680890 2 6 10061000 -2.046622 0.698532 -0.684452 3 6 10061000 -1.158875 1.370091 0.146764 4 6 10061003 -0.724159 0.770466 1.454496 5 6 10061003 -0.724193 -0.770631 1.457198 6 6 10061000 -1.153112 -1.375932 0.150964 7 1 10011000 -2.633568 -1.250672 -1.408289 8 1 10011000 -2.633335 1.244153 -1.413013 9 1 10011000 -0.972590 2.429742 0.021706 10 1 10011000 0.264620 1.162755 1.761804 11 1 10011000 0.263467 -1.162230 1.768438 12 1 10011000 -0.963811 -2.434838 0.026291 13 1 10011000 -1.440574 1.141255 2.215754 14 1 10011000 -1.443653 -1.138073 2.217189 15 6 10061000 0.654807 -0.677508 -1.006815 16 6 10061000 0.663834 0.696831 -1.000642 17 6 10061003 2.337037 -0.006176 0.373952 18 1 10011000 3.392964 -0.011646 0.041582 19 1 10011000 2.216097 -0.008387 1.473650 20 8 10081000 1.671278 -1.163915 -0.182497 21 8 10081000 1.685286 1.162602 -0.175502 22 1 10011000 0.323110 -1.372955 -1.771993 23 1 10011000 0.337929 1.403149 -1.758435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402650 0.000000 3 C 2.403145 1.389247 0.000000 4 C 2.912503 2.515786 1.502894 0.000000 5 C 2.514791 2.914434 2.547328 1.541099 0.000000 6 C 1.393324 2.408253 2.746033 2.547591 1.502202 7 H 1.082847 2.160519 3.385455 3.990786 3.476660 8 H 2.162452 1.082929 2.150069 3.477347 3.992780 9 H 3.386420 2.156221 1.083144 2.206310 3.516351 10 H 3.846159 3.397280 2.162795 1.107255 2.192833 11 H 3.397755 3.849106 3.326490 2.193007 1.107110 12 H 2.160460 3.390522 3.811830 3.517268 2.207827 13 H 3.487549 2.995746 2.100581 1.109166 2.178053 14 H 2.991744 3.486576 3.264759 2.177589 1.109154 15 C 2.720966 3.048790 2.968644 3.171155 2.825185 16 C 3.067647 2.728836 2.256565 2.821285 3.181358 17 C 4.562308 4.564350 3.763924 3.337913 3.336006 18 H 5.530693 5.533586 4.758098 4.422525 4.419390 19 H 4.826518 4.829897 3.879596 3.041723 3.037530 20 O 3.779050 4.188489 3.813052 3.487075 2.929429 21 O 4.203071 3.794935 2.869871 2.935318 3.494093 22 H 2.693067 3.330080 3.660903 4.012637 3.447798 23 H 3.359593 2.708507 2.423077 3.442564 4.024142 6 7 8 9 10 6 C 0.000000 7 H 2.153766 0.000000 8 H 3.391450 2.494830 0.000000 9 H 3.812145 4.283594 2.494416 0.000000 10 H 3.324110 4.926826 4.299330 2.482718 0.000000 11 H 2.160692 4.300259 4.929886 4.181050 2.324995 12 H 1.082894 2.499670 4.288809 4.864590 4.178962 13 H 3.268367 4.503136 3.821154 2.587094 1.764715 14 H 2.100066 3.817416 4.502079 4.215608 2.901617 15 C 2.257613 3.362009 3.830099 3.655308 3.347247 16 C 2.987279 3.851208 3.367630 2.593464 2.829764 17 C 3.755941 5.425132 5.427814 4.124488 2.754531 18 H 4.747636 6.321107 6.325279 5.001883 3.758313 19 H 3.869269 5.776512 5.780888 4.268529 2.294094 20 O 2.851899 4.476805 5.083567 4.466106 3.342512 21 O 3.821942 5.098643 4.493170 2.951075 2.402384 22 H 2.424253 2.981472 3.964680 4.399625 4.349824 23 H 3.686774 3.999395 2.995498 2.437264 3.529200 11 12 13 14 15 11 H 0.000000 12 H 2.482100 0.000000 13 H 2.899981 4.220129 0.000000 14 H 1.765282 2.590730 2.279331 0.000000 15 C 2.844316 2.602967 4.252466 3.874255 0.000000 16 C 3.359198 3.675754 3.869270 4.261785 1.374383 17 C 2.753315 4.112769 4.356509 4.355724 2.277521 18 H 3.754947 4.985337 5.423956 5.421713 3.006661 19 H 2.287141 4.253743 3.904310 3.901642 3.006336 20 O 2.405844 2.933008 4.555111 3.932170 1.396175 21 O 3.347435 4.472137 3.935678 4.561616 2.266931 22 H 3.547198 2.453076 5.033285 4.369233 1.085895 23 H 4.361829 4.428309 4.361862 5.043554 2.234833 16 17 18 19 20 16 C 0.000000 17 C 2.276694 0.000000 18 H 3.006048 1.107015 0.000000 19 H 3.004825 1.106330 1.853604 0.000000 20 O 2.268629 1.446800 2.083780 2.091625 0.000000 21 O 1.393257 1.446624 2.083782 2.091095 2.326569 22 H 2.234970 3.244852 3.816572 3.997455 2.094696 23 H 1.085978 3.244950 3.817714 3.995788 3.294118 21 22 23 21 O 0.000000 22 H 3.291407 0.000000 23 H 2.092585 2.776177 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8847128 1.0836622 1.0135243 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.1937647892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.3036218 ==== Energy= 0.303621827 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022510695 0.010283283 0.003072680 2 6 -0.023176239 -0.012505236 0.002842965 3 6 -0.238531821 0.102403019 0.160829541 4 6 -0.013715653 0.001106938 0.015050438 5 6 -0.013152004 -0.001708472 0.015364891 6 6 -0.237739208 -0.101507118 0.159077400 7 1 0.002631079 0.000642573 -0.001903175 8 1 0.002532956 -0.000912164 -0.001957845 9 1 -0.009075969 0.003399355 -0.001449251 10 1 -0.002499486 0.001596375 0.001967275 11 1 -0.002446818 -0.001566500 0.002101752 12 1 -0.008864147 -0.003441875 -0.001406950 13 1 -0.000048163 -0.002092723 0.002699945 14 1 -0.000032197 0.002022923 0.002688500 15 6 0.290425359 0.065119177 -0.156806146 16 6 0.290347944 -0.064595172 -0.158096607 17 6 -0.028129083 0.000000523 -0.028591584 18 1 0.003664153 -0.000018975 0.005853163 19 1 0.009486612 -0.000052829 0.002194131 20 8 0.008952675 0.015546035 0.002725671 21 8 0.010370005 -0.014112191 0.004408638 22 1 -0.009250661 0.018438029 -0.015303736 23 1 -0.009238638 -0.018044977 -0.015361696 ------------------------------------------------------------------- Cartesian Forces: Max 0.290425359 RMS 0.077846691 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000034599 at pt 45 Maximum DWI gradient std dev = 0.000760285 at pt 71 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 0.82625 # 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 10061000 -2.047626 -0.703598 -0.680703 2 6 10061000 -2.047846 0.697896 -0.684277 3 6 10061000 -1.170823 1.375207 0.154815 4 6 10061003 -0.724931 0.770543 1.455326 5 6 10061003 -0.724935 -0.770740 1.458046 6 6 10061000 -1.165035 -1.380992 0.158922 7 1 10011000 -2.631882 -1.250200 -1.409689 8 1 10011000 -2.631713 1.243503 -1.414449 9 1 10011000 -0.978508 2.432057 0.020946 10 1 10011000 0.263093 1.163827 1.762923 11 1 10011000 0.261975 -1.163284 1.769645 12 1 10011000 -0.969602 -2.437169 0.025557 13 1 10011000 -1.440510 1.139820 2.217722 14 1 10011000 -1.443580 -1.136683 2.219149 15 6 10061000 0.669440 -0.674409 -1.014797 16 6 10061000 0.678446 0.693753 -1.008693 17 6 10061003 2.335622 -0.006176 0.372494 18 1 10011000 3.394958 -0.011658 0.045249 19 1 10011000 2.221911 -0.008422 1.474708 20 8 10081000 1.671693 -1.163322 -0.182377 21 8 10081000 1.685760 1.162068 -0.175312 22 1 10011000 0.317596 -1.361173 -1.781071 23 1 10011000 0.332419 1.391615 -1.767565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401499 0.000000 3 C 2.405890 1.389962 0.000000 4 C 2.912943 2.516602 1.501922 0.000000 5 C 2.515605 2.914881 2.549964 1.541285 0.000000 6 C 1.393844 2.410832 2.756208 2.550188 1.501272 7 H 1.082381 2.159259 3.387496 3.991012 3.477101 8 H 2.161190 1.082469 2.148053 3.477804 3.993019 9 H 3.386393 2.155954 1.082514 2.209610 3.519583 10 H 3.846819 3.397987 2.164904 1.107014 2.193559 11 H 3.398496 3.849805 3.332346 2.193733 1.106877 12 H 2.160141 3.390444 3.819870 3.520443 2.211079 13 H 3.488216 2.997624 2.093735 1.108903 2.177015 14 H 2.993589 3.487219 3.262739 2.176555 1.108893 15 C 2.737685 3.062043 2.992572 3.183342 2.840513 16 C 3.080850 2.745529 2.288652 2.836680 3.193590 17 C 4.561632 4.563691 3.775018 3.338083 3.336163 18 H 5.534213 5.537128 4.773024 4.424211 4.421054 19 H 4.833013 4.836416 3.894508 3.048120 3.043896 20 O 3.780610 4.189392 3.825928 3.487938 2.930688 21 O 4.204082 3.796619 2.883484 2.936614 3.495004 22 H 2.690259 3.322355 3.667537 4.013146 3.453601 23 H 3.351985 2.705628 2.440400 3.448297 4.024716 6 7 8 9 10 6 C 0.000000 7 H 2.151577 0.000000 8 H 3.393319 2.493708 0.000000 9 H 3.820101 4.282450 2.491206 0.000000 10 H 3.329936 4.926853 4.299063 2.486858 0.000000 11 H 2.162911 4.300015 4.929960 4.186075 2.327122 12 H 1.082354 2.496398 4.287607 4.869236 4.183916 13 H 3.266349 4.504406 3.823922 2.590202 1.763429 14 H 2.093277 3.820132 4.503329 4.217142 2.900556 15 C 2.289579 3.374344 3.838713 3.665873 3.355587 16 C 3.011031 3.859795 3.379944 2.612921 2.841715 17 C 3.767005 5.422164 5.424876 4.129410 2.756370 18 H 4.762513 6.322470 6.326683 5.009944 3.760419 19 H 3.884153 5.781095 5.785517 4.279257 2.300914 20 O 2.865465 4.476002 5.082333 4.471202 3.344244 21 O 3.834827 5.097524 4.492513 2.957992 2.404317 22 H 2.441753 2.974838 3.951857 4.394968 4.351838 23 H 3.693382 3.986770 2.988763 2.449453 3.538509 11 12 13 14 15 11 H 0.000000 12 H 2.486243 0.000000 13 H 2.898882 4.221633 0.000000 14 H 1.763996 2.593793 2.276505 0.000000 15 C 2.856247 2.622235 4.265266 3.890624 0.000000 16 C 3.367669 3.686245 3.885705 4.274629 1.368205 17 C 2.755166 4.117596 4.356299 4.355519 2.268761 18 H 3.757042 4.993283 5.424693 5.422451 2.998564 19 H 2.293914 4.264341 3.909457 3.906788 3.008545 20 O 2.407840 2.939789 4.555298 3.933569 1.391571 21 O 3.349221 4.477254 3.937089 4.561849 2.260595 22 H 3.556661 2.465472 5.033512 4.376516 1.087481 23 H 4.363981 4.423814 4.369118 5.043843 2.224567 16 17 18 19 20 16 C 0.000000 17 C 2.267997 0.000000 18 H 2.997972 1.108744 0.000000 19 H 3.007093 1.108066 1.849163 0.000000 20 O 2.262313 1.444877 2.085134 2.093433 0.000000 21 O 1.388713 1.444716 2.085099 2.092861 2.325443 22 H 2.224748 3.247505 3.824499 4.007049 2.104411 23 H 1.087490 3.247537 3.825522 4.005324 3.291531 21 22 23 21 O 0.000000 22 H 3.288933 0.000000 23 H 2.102260 2.752861 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8800252 1.0793360 1.0105644 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.0953357487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.2654989 ==== Energy= 0.265498928 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020678498 0.008448409 0.003658931 2 6 -0.021285895 -0.010588525 0.003504619 3 6 -0.198291435 0.084561824 0.133386047 4 6 -0.014221189 0.001663489 0.015051352 5 6 -0.013705017 -0.002225829 0.015346147 6 6 -0.198093180 -0.083445986 0.131767531 7 1 0.002510141 0.000788903 -0.002327608 8 1 0.002412627 -0.001061165 -0.002379234 9 1 -0.008935830 0.003586417 -0.000871967 10 1 -0.002168109 0.001656205 0.001463661 11 1 -0.002114266 -0.001630109 0.001594950 12 1 -0.008759881 -0.003593058 -0.000834626 13 1 0.000226322 -0.002255552 0.003252947 14 1 0.000238037 0.002188148 0.003239287 15 6 0.243917637 0.048859475 -0.134699578 16 6 0.243335979 -0.048613216 -0.135880890 17 6 -0.023318026 -0.000009434 -0.024385606 18 1 0.002481007 -0.000017738 0.005306764 19 1 0.008238484 -0.000053034 0.001099602 20 8 0.010960121 0.013146724 0.003043500 21 8 0.012371228 -0.011765940 0.004721061 22 1 -0.007557859 0.017359019 -0.012479060 23 1 -0.007562399 -0.016999026 -0.012577831 ------------------------------------------------------------------- Cartesian Forces: Max 0.243917637 RMS 0.065162033 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000027574 at pt 45 Maximum DWI gradient std dev = 0.000783131 at pt 71 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 1.04411 # 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 10061000 -2.048924 -0.703105 -0.680445 2 6 10061000 -2.049181 0.697265 -0.684026 3 6 10061000 -1.182658 1.380227 0.162756 4 6 10061003 -0.725877 0.770669 1.456313 5 6 10061003 -0.725849 -0.770902 1.459051 6 6 10061000 -1.176871 -1.385933 0.166761 7 1 10011000 -2.629958 -1.249527 -1.411645 8 1 10011000 -2.629865 1.242617 -1.416443 9 1 10011000 -0.985421 2.434855 0.020505 10 1 10011000 0.261518 1.165128 1.763870 11 1 10011000 0.260442 -1.164566 1.770692 12 1 10011000 -0.976392 -2.439958 0.025142 13 1 10011000 -1.440232 1.138018 2.220455 14 1 10011000 -1.443294 -1.134933 2.221871 15 6 10061000 0.684059 -0.671656 -1.022985 16 6 10061000 0.693016 0.691008 -1.016955 17 6 10061003 2.334249 -0.006177 0.371033 18 1 10011000 3.396514 -0.011672 0.049145 19 1 10011000 2.227829 -0.008463 1.475225 20 8 10081000 1.672278 -1.162737 -0.182223 21 8 10081000 1.686414 1.161550 -0.175075 22 1 10011000 0.312350 -1.348245 -1.789849 23 1 10011000 0.327163 1.378952 -1.776432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400374 0.000000 3 C 2.408667 1.390805 0.000000 4 C 2.913451 2.517454 1.501167 0.000000 5 C 2.516460 2.915390 2.552726 1.541573 0.000000 6 C 1.394449 2.413395 2.766169 2.552895 1.500566 7 H 1.082050 2.157946 3.389546 3.991479 3.477875 8 H 2.159865 1.082145 2.146443 3.478597 3.993495 9 H 3.386614 2.155729 1.082302 2.213238 3.523304 10 H 3.847481 3.398591 2.166906 1.106860 2.194543 11 H 3.399146 3.850508 3.338258 2.194720 1.106735 12 H 2.159824 3.390570 3.828224 3.524080 2.214637 13 H 3.489336 3.000182 2.087855 1.108675 2.175788 14 H 2.996115 3.488307 3.260969 2.175336 1.108666 15 C 2.754544 3.075619 3.016759 3.196114 2.856255 16 C 3.094353 2.762340 2.320537 2.852483 3.206394 17 C 4.561088 4.563161 3.786044 3.338517 3.336583 18 H 5.537433 5.540372 4.787390 4.425640 4.422458 19 H 4.839427 4.842854 3.909279 3.054798 3.050539 20 O 3.782437 4.190545 3.838794 3.489127 2.932291 21 O 4.205363 3.798586 2.897157 2.938259 3.496248 22 H 2.687489 3.314179 3.673183 4.013139 3.459268 23 H 3.343940 2.702787 2.457643 3.453917 4.024805 6 7 8 9 10 6 C 0.000000 7 H 2.149752 0.000000 8 H 3.395144 2.492148 0.000000 9 H 3.828376 4.281381 2.488061 0.000000 10 H 3.335811 4.926976 4.298895 2.491262 0.000000 11 H 2.165056 4.299873 4.930136 4.191797 2.329704 12 H 1.082228 2.493144 4.286432 4.874824 4.189540 13 H 3.264560 4.506437 3.827950 2.593920 1.762146 14 H 2.087453 3.824100 4.505333 4.218892 2.899385 15 C 2.321368 3.386399 3.847251 3.677831 3.364354 16 C 3.035019 3.868283 3.391961 2.633339 2.853764 17 C 3.778018 5.419153 5.421899 4.135422 2.758290 18 H 4.776848 6.323334 6.327593 5.018731 3.762092 19 H 3.898909 5.785530 5.790004 4.290803 2.308032 20 O 2.879107 4.475293 5.081089 4.477402 3.346114 21 O 3.847716 5.096417 4.491974 2.966186 2.406211 22 H 2.459171 2.968158 3.938100 4.390152 4.352993 23 H 3.699015 3.973227 2.981978 2.463085 3.547361 11 12 13 14 15 11 H 0.000000 12 H 2.490649 0.000000 13 H 2.897667 4.223324 0.000000 14 H 1.762714 2.597442 2.272954 0.000000 15 C 2.868283 2.642454 4.278719 3.907602 0.000000 16 C 3.376573 3.698086 3.902741 4.288108 1.362706 17 C 2.757097 4.123503 4.356174 4.355402 2.260371 18 H 3.758701 5.001945 5.424987 5.422748 2.990394 19 H 2.300975 4.275739 3.914647 3.911977 3.010665 20 O 2.409805 2.947838 4.555662 3.935382 1.387307 21 O 3.351152 4.483468 3.938913 4.562265 2.254841 22 H 3.565653 2.479291 5.033447 4.384254 1.088127 23 H 4.365321 4.419163 4.376853 5.043864 2.213606 16 17 18 19 20 16 C 0.000000 17 C 2.259696 0.000000 18 H 2.989854 1.109976 0.000000 19 H 3.009298 1.109310 1.843783 0.000000 20 O 2.256569 1.442889 2.086018 2.094783 0.000000 21 O 1.384562 1.442744 2.085945 2.094171 2.324341 22 H 2.213781 3.249405 3.831500 4.015567 2.113830 23 H 1.088082 3.249398 3.832425 4.013817 3.288012 21 22 23 21 O 0.000000 22 H 3.285516 0.000000 23 H 2.111675 2.727271 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8751579 1.0748698 1.0075019 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.9950158380 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.2334504 ==== Energy= 0.233450404 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018945945 0.006656688 0.004182249 2 6 -0.019481124 -0.008692306 0.004112871 3 6 -0.165399844 0.069672869 0.110584229 4 6 -0.014591121 0.002165539 0.015029406 5 6 -0.014127706 -0.002679856 0.015293398 6 6 -0.165584331 -0.068425188 0.109096757 7 1 0.002420105 0.000927281 -0.002646671 8 1 0.002324321 -0.001200493 -0.002693732 9 1 -0.008758471 0.003536609 -0.000269740 10 1 -0.001879897 0.001661802 0.000984404 11 1 -0.001826740 -0.001640451 0.001108515 12 1 -0.008620169 -0.003508375 -0.000240366 13 1 0.000471858 -0.002335949 0.003706206 14 1 0.000479951 0.002271008 0.003691351 15 6 0.204857006 0.036374860 -0.116581505 16 6 0.203989687 -0.036328301 -0.117656392 17 6 -0.018684650 -0.000016374 -0.020299593 18 1 0.001570905 -0.000017941 0.004670152 19 1 0.006946276 -0.000053482 0.000291138 20 8 0.012656350 0.010647907 0.003175776 21 8 0.014024014 -0.009334695 0.004819316 22 1 -0.005910177 0.015699667 -0.010115707 23 1 -0.005930298 -0.015380819 -0.010242062 ------------------------------------------------------------------- Cartesian Forces: Max 0.204857006 RMS 0.054681738 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000022065 at pt 45 Maximum DWI gradient std dev = 0.000789539 at pt 71 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 1.26197 # 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 10061000 -2.050333 -0.702654 -0.680102 2 6 10061000 -2.050629 0.696661 -0.683684 3 6 10061000 -1.194397 1.385128 0.170568 4 6 10061003 -0.727024 0.770855 1.457482 5 6 10061003 -0.726962 -0.771126 1.460239 6 6 10061000 -1.188635 -1.390734 0.174462 7 1 10011000 -2.627746 -1.248609 -1.414211 8 1 10011000 -2.627740 1.241446 -1.419050 9 1 10011000 -0.993444 2.438046 0.020543 10 1 10011000 0.259896 1.166651 1.764564 11 1 10011000 0.258868 -1.166072 1.771496 12 1 10011000 -0.984305 -2.443110 0.025203 13 1 10011000 -1.439688 1.135847 2.224067 14 1 10011000 -1.442745 -1.132822 2.225468 15 6 10061000 0.698632 -0.669230 -1.031428 16 6 10061000 0.707515 0.688580 -1.025477 17 6 10061003 2.332971 -0.006179 0.369609 18 1 10011000 3.397649 -0.011689 0.053150 19 1 10011000 2.233653 -0.008513 1.475226 20 8 10081000 1.673061 -1.162190 -0.182038 21 8 10081000 1.687275 1.161077 -0.174796 22 1 10011000 0.307606 -1.334665 -1.798281 23 1 10011000 0.322394 1.365646 -1.784989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399319 0.000000 3 C 2.411452 1.391714 0.000000 4 C 2.914042 2.518338 1.500639 0.000000 5 C 2.517351 2.915973 2.555617 1.541983 0.000000 6 C 1.395083 2.415919 2.775871 2.555718 1.500093 7 H 1.081845 2.156573 3.391546 3.992192 3.478998 8 H 2.158464 1.081948 2.145228 3.479743 3.994209 9 H 3.387022 2.155458 1.082371 2.217048 3.527396 10 H 3.848097 3.399020 2.168761 1.106782 2.195787 11 H 3.399633 3.851164 3.344185 2.195968 1.106673 12 H 2.159412 3.390830 3.836754 3.528057 2.218352 13 H 3.491013 3.003523 2.083067 1.108495 2.174387 14 H 2.999424 3.489942 3.259504 2.173947 1.108488 15 C 2.771526 3.089501 3.041175 3.209520 2.872474 16 C 3.108141 2.779253 2.352227 2.868756 3.219822 17 C 4.560737 4.562823 3.797062 3.339284 3.337336 18 H 5.540360 5.543321 4.801226 4.426901 4.423693 19 H 4.845597 4.849045 3.923761 3.061592 3.057294 20 O 3.784561 4.191997 3.851685 3.490716 2.934300 21 O 4.206963 3.800864 2.910929 2.940314 3.497897 22 H 2.685077 3.306037 3.678268 4.012938 3.464947 23 H 3.335936 2.700305 2.474921 3.459577 4.024729 6 7 8 9 10 6 C 0.000000 7 H 2.148283 0.000000 8 H 3.396863 2.490059 0.000000 9 H 3.836841 4.280290 2.484996 0.000000 10 H 3.341689 4.927125 4.298771 2.495780 0.000000 11 H 2.167085 4.299777 4.930338 4.198070 2.332733 12 H 1.082370 2.489908 4.285172 4.881167 4.195687 13 H 3.263054 4.509343 3.833395 2.598148 1.760874 14 H 2.082718 3.829478 4.508200 4.220742 2.898101 15 C 2.352981 3.398086 3.855604 3.691197 3.373503 16 C 3.059214 3.876568 3.403599 2.654817 2.865876 17 C 3.789035 5.416120 5.418904 4.142598 2.760266 18 H 4.790666 6.323645 6.327956 5.028316 3.763365 19 H 3.913385 5.789636 5.794168 4.303012 2.315264 20 O 2.892859 4.474668 5.079819 4.484751 3.348103 21 O 3.860645 5.095305 4.491545 2.975745 2.408020 22 H 2.476610 2.961622 3.923827 4.385682 4.353473 23 H 3.704091 3.959182 2.975336 2.478188 3.555676 11 12 13 14 15 11 H 0.000000 12 H 2.495165 0.000000 13 H 2.896333 4.225081 0.000000 14 H 1.761444 2.601575 2.268671 0.000000 15 C 2.880387 2.663719 4.292898 3.925276 0.000000 16 C 3.385864 3.711289 3.920468 4.302298 1.357852 17 C 2.759083 4.130565 4.356168 4.355407 2.252467 18 H 3.759954 5.011398 5.424901 5.422667 2.982174 19 H 2.308136 4.287783 3.919664 3.916994 3.012665 20 O 2.411690 2.957245 4.556262 3.937664 1.383469 21 O 3.353210 4.490824 3.941203 4.562923 2.249724 22 H 3.574088 2.494549 5.033463 4.392610 1.088011 23 H 4.366030 4.414847 4.385233 5.043988 2.202301 16 17 18 19 20 16 C 0.000000 17 C 2.251902 0.000000 18 H 2.981716 1.110727 0.000000 19 H 3.011404 1.110071 1.837715 0.000000 20 O 2.251449 1.440888 2.086425 2.095652 0.000000 21 O 1.380884 1.440759 2.086317 2.095004 2.323322 22 H 2.202425 3.250651 3.837503 4.022957 2.122842 23 H 1.087931 3.250633 3.838359 4.021222 3.283856 21 22 23 21 O 0.000000 22 H 3.281451 0.000000 23 H 2.120724 2.700384 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8700680 1.0702433 1.0043202 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.8916917145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.2064565 ==== Energy= 0.206456491 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017321454 0.004980126 0.004614660 2 6 -0.017775930 -0.006890294 0.004635442 3 6 -0.138421327 0.057174196 0.091582622 4 6 -0.014831303 0.002586918 0.014975093 5 6 -0.014424892 -0.003045480 0.015198860 6 6 -0.138834757 -0.055870560 0.090235398 7 1 0.002357173 0.001044004 -0.002855252 8 1 0.002264564 -0.001315371 -0.002896057 9 1 -0.008541409 0.003327095 0.000336498 10 1 -0.001632998 0.001613963 0.000535730 11 1 -0.001582472 -0.001598104 0.000649043 12 1 -0.008440334 -0.003269835 0.000355497 13 1 0.000686942 -0.002327100 0.004044085 14 1 0.000692131 0.002264781 0.004028823 15 6 0.171993772 0.026922275 -0.101573928 16 6 0.171000909 -0.027005611 -0.102532135 17 6 -0.014311826 -0.000020690 -0.016406062 18 1 0.000936500 -0.000019256 0.003978414 19 1 0.005655089 -0.000053885 -0.000231358 20 8 0.014005741 0.008154808 0.003111267 21 8 0.015296402 -0.006922202 0.004692450 22 1 -0.004368609 0.013591726 -0.008169311 23 1 -0.004401914 -0.013321502 -0.008309780 ------------------------------------------------------------------- Cartesian Forces: Max 0.171993772 RMS 0.045996265 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017769 at pt 45 Maximum DWI gradient std dev = 0.000784750 at pt 71 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 1.47982 # 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 10061000 -2.051859 -0.702266 -0.679660 2 6 10061000 -2.052192 0.696103 -0.683236 3 6 10061000 -1.206061 1.389881 0.178231 4 6 10061003 -0.728400 0.771110 1.458860 5 6 10061003 -0.728303 -0.771420 1.461635 6 6 10061000 -1.200344 -1.395366 0.182008 7 1 10011000 -2.625182 -1.247412 -1.417419 8 1 10011000 -2.625275 1.239954 -1.422299 9 1 10011000 -1.002691 2.441543 0.021245 10 1 10011000 0.258224 1.168375 1.764915 11 1 10011000 0.257250 -1.167782 1.771964 12 1 10011000 -0.993460 -2.446532 0.025919 13 1 10011000 -1.438827 1.133337 2.228648 14 1 10011000 -1.441879 -1.130378 2.230033 15 6 10061000 0.713131 -0.667110 -1.040174 16 6 10061000 0.721921 0.686448 -1.034305 17 6 10061003 2.331845 -0.006181 0.368269 18 1 10011000 3.398440 -0.011712 0.057126 19 1 10011000 2.239161 -0.008572 1.474801 20 8 10081000 1.674069 -1.161711 -0.181830 21 8 10081000 1.688369 1.160680 -0.174482 22 1 10011000 0.303597 -1.321059 -1.806341 23 1 10011000 0.318343 1.352306 -1.793205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398374 0.000000 3 C 2.414214 1.392621 0.000000 4 C 2.914729 2.519252 1.500350 0.000000 5 C 2.518279 2.916638 2.558633 1.542532 0.000000 6 C 1.395685 2.418375 2.785256 2.558652 1.499859 7 H 1.081745 2.155132 3.393423 3.993143 3.480470 8 H 2.156974 1.081855 2.144375 3.481239 3.995147 9 H 3.387559 2.155065 1.082588 2.220883 3.531733 10 H 3.848600 3.399192 2.170429 1.106759 2.197275 11 H 3.399874 3.851701 3.350060 2.197462 1.106671 12 H 2.158822 3.391160 3.845317 3.532250 2.222069 13 H 3.493351 3.007734 2.079473 1.108372 2.172844 14 H 3.003609 3.492228 3.258406 2.172421 1.108366 15 C 2.788615 3.103670 3.065782 3.223610 2.889232 16 C 3.122203 2.796256 2.383732 2.885563 3.233921 17 C 4.560652 4.562745 3.808133 3.340459 3.338494 18 H 5.543057 5.546038 4.814620 4.428146 4.424909 19 H 4.851367 4.854833 3.937806 3.068318 3.063977 20 O 3.787013 4.193794 3.864637 3.492781 2.936784 21 O 4.208928 3.803480 2.924835 2.942846 3.500028 22 H 2.683372 3.298492 3.683312 4.012945 3.470820 23 H 3.328529 2.698531 2.492344 3.465456 4.024881 6 7 8 9 10 6 C 0.000000 7 H 2.147142 0.000000 8 H 3.398403 2.487370 0.000000 9 H 3.845359 4.279091 2.482018 0.000000 10 H 3.347504 4.927200 4.298607 2.500249 0.000000 11 H 2.168947 4.299641 4.930462 4.204722 2.336167 12 H 1.082642 2.486690 4.283728 4.888085 4.202186 13 H 3.261893 4.513226 3.840370 2.602739 1.759619 14 H 2.079174 3.836380 4.512031 4.222588 2.896713 15 C 2.384423 3.409310 3.863660 3.705992 3.382967 16 C 3.083581 3.884544 3.414766 2.677467 2.878003 17 C 3.800117 5.413081 5.415904 4.151012 2.762264 18 H 4.804052 6.323390 6.327757 5.038819 3.764320 19 H 3.927430 5.793228 5.797822 4.315726 2.322387 20 O 2.906755 4.474101 5.078496 4.493297 3.350184 21 O 3.873644 5.094165 4.491198 2.986757 2.409696 22 H 2.494172 2.955406 3.909548 4.382194 4.353528 23 H 3.709121 3.945134 2.969020 2.494753 3.563378 11 12 13 14 15 11 H 0.000000 12 H 2.499630 0.000000 13 H 2.894889 4.226798 0.000000 14 H 1.760189 2.606043 2.263717 0.000000 15 C 2.892511 2.686141 4.307868 3.943722 0.000000 16 C 3.395472 3.725878 3.938960 4.317266 1.353599 17 C 2.761090 4.138861 4.356314 4.355568 2.245166 18 H 3.760884 5.021764 5.424555 5.422327 2.973970 19 H 2.315177 4.300319 3.924262 3.921591 3.014554 20 O 2.413447 2.968103 4.557167 3.940457 1.380140 21 O 3.355367 4.499372 3.944000 4.563890 2.245290 22 H 3.581886 2.511220 5.034008 4.401745 1.087373 23 H 4.366349 4.411486 4.394416 5.044655 2.191108 16 17 18 19 20 16 C 0.000000 17 C 2.244728 0.000000 18 H 2.973618 1.111066 0.000000 19 H 3.013417 1.110409 1.831322 0.000000 20 O 2.246996 1.438933 2.086398 2.096064 0.000000 21 O 1.377757 1.438820 2.086262 2.095389 2.322447 22 H 2.191145 3.251404 3.842520 4.029258 2.131343 23 H 1.087277 3.251407 3.843341 4.027579 3.279452 21 22 23 21 O 0.000000 22 H 3.277131 0.000000 23 H 2.129309 2.673438 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8647119 1.0654352 1.0010016 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.7838987549 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1836831 ==== Energy= 0.183683139 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015807532 0.003491310 0.004930750 2 6 -0.016178907 -0.005257678 0.005041663 3 6 -0.116215325 0.046618589 0.075740532 4 6 -0.014952942 0.002902215 0.014873830 5 6 -0.014606391 -0.003298845 0.015050398 6 6 -0.116747066 -0.045322543 0.074545663 7 1 0.002312710 0.001124394 -0.002954499 8 1 0.002224863 -0.001389994 -0.002987400 9 1 -0.008282348 0.003032409 0.000921010 10 1 -0.001421876 0.001516519 0.000124975 11 1 -0.001375752 -0.001506638 0.000224444 12 1 -0.008215889 -0.002955134 0.000928304 13 1 0.000868875 -0.002225927 0.004255950 14 1 0.000871916 0.002166554 0.004240866 15 6 0.144339443 0.019798005 -0.089005522 16 6 0.143336526 -0.019952964 -0.089832090 17 6 -0.010267922 -0.000022960 -0.012765467 18 1 0.000550502 -0.000021178 0.003277503 19 1 0.004415295 -0.000053882 -0.000499733 20 8 0.014983966 0.005788681 0.002846021 21 8 0.016169182 -0.004647266 0.004338331 22 1 -0.002979241 0.011215166 -0.006576719 23 1 -0.003022086 -0.010998833 -0.006718810 ------------------------------------------------------------------- Cartesian Forces: Max 0.144339443 RMS 0.038783364 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014400 at pt 45 Maximum DWI gradient std dev = 0.000771750 at pt 71 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 = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 1.69767 # 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 10061000 -2.053504 -0.701956 -0.679110 2 6 10061000 -2.053874 0.695609 -0.682670 3 6 10061000 -1.217665 1.394447 0.185724 4 6 10061003 -0.730035 0.771438 1.460475 5 6 10061003 -0.729904 -0.771788 1.463267 6 6 10061000 -1.212010 -1.399793 0.189380 7 1 10011000 -2.622201 -1.245924 -1.421275 8 1 10011000 -2.622405 1.238126 -1.426191 9 1 10011000 -1.013264 2.445271 0.022805 10 1 10011000 0.256501 1.170258 1.764825 11 1 10011000 0.255583 -1.169656 1.771993 12 1 10011000 -1.003968 -2.450153 0.027482 13 1 10011000 -1.437596 1.130559 2.234258 14 1 10011000 -1.440645 -1.127675 2.235623 15 6 10061000 0.727525 -0.665276 -1.049264 16 6 10061000 0.736208 0.684595 -1.043478 17 6 10061003 2.330932 -0.006183 0.367065 18 1 10011000 3.399014 -0.011740 0.060940 19 1 10011000 2.244127 -0.008642 1.474088 20 8 10081000 1.675326 -1.161328 -0.181614 21 8 10081000 1.689718 1.160387 -0.174148 22 1 10011000 0.300542 -1.308121 -1.814005 23 1 10011000 0.315228 1.339612 -1.801048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397570 0.000000 3 C 2.416914 1.393459 0.000000 4 C 2.915525 2.520193 1.500304 0.000000 5 C 2.519241 2.917395 2.561757 1.543228 0.000000 6 C 1.396197 2.420726 2.794247 2.561684 1.499868 7 H 1.081723 2.153621 3.395103 3.994312 3.482266 8 H 2.155388 1.081840 2.143829 3.483060 3.996284 9 H 3.388189 2.154503 1.082846 2.224597 3.536197 10 H 3.848913 3.399023 2.171862 1.106769 2.198971 11 H 3.399784 3.852035 3.355790 2.199166 1.106704 12 H 2.158006 3.391524 3.853784 3.536546 2.225646 13 H 3.496451 3.012880 2.077136 1.108309 2.171216 14 H 3.008738 3.495261 3.257745 2.170818 1.108306 15 C 2.805795 3.118105 3.090537 3.238428 2.906588 16 C 3.136524 2.813336 2.415046 2.902962 3.248739 17 C 4.560906 4.563001 3.819318 3.342119 3.340139 18 H 5.545632 5.548630 4.827697 4.429573 4.426303 19 H 4.856602 4.860080 3.951270 3.074792 3.070401 20 O 3.789816 4.195975 3.877670 3.495398 2.939815 21 O 4.211297 3.806454 2.938906 2.945926 3.502713 22 H 2.682714 3.292131 3.688867 4.013586 3.477065 23 H 3.322294 2.697806 2.509986 3.471733 4.025675 6 7 8 9 10 6 C 0.000000 7 H 2.146282 0.000000 8 H 3.399692 2.484055 0.000000 9 H 3.853798 4.277729 2.479138 0.000000 10 H 3.353164 4.927078 4.298289 2.504515 0.000000 11 H 2.170588 4.299351 4.930377 4.211571 2.339925 12 H 1.082935 2.483494 4.282044 4.895435 4.208862 13 H 3.261149 4.518172 3.848926 2.607499 1.758382 14 H 2.076881 3.844862 4.516908 4.224353 2.895246 15 C 2.415688 3.419972 3.871311 3.722255 3.392661 16 C 3.108080 3.892113 3.425368 2.701406 2.890078 17 C 3.811319 5.410050 5.412913 4.160744 2.764238 18 H 4.817128 6.322595 6.327023 5.050402 3.765068 19 H 3.940895 5.796131 5.800791 4.328800 2.329161 20 O 2.920824 4.473551 5.077091 4.503095 3.352311 21 O 3.886733 5.092966 4.490886 2.999305 2.411188 22 H 2.511925 2.949666 3.895817 4.380401 4.353427 23 H 3.714646 3.931630 2.963192 2.512730 3.570375 11 12 13 14 15 11 H 0.000000 12 H 2.503889 0.000000 13 H 2.893360 4.228403 0.000000 14 H 1.758950 2.610656 2.258236 0.000000 15 C 2.904586 2.709840 4.323689 3.962986 0.000000 16 C 3.405308 3.741899 3.958264 4.333072 1.349911 17 C 2.763072 4.148477 4.356649 4.355921 2.238595 18 H 3.761600 5.033213 5.424109 5.421887 2.965892 19 H 2.321855 4.313208 3.928195 3.925521 3.016380 20 O 2.415021 2.980505 4.558451 3.943786 1.377393 21 O 3.357575 4.509168 3.947328 4.565238 2.241581 22 H 3.588952 2.529240 5.035545 4.411777 1.086459 23 H 4.366533 4.409775 4.404519 5.046316 2.180537 16 17 18 19 20 16 C 0.000000 17 C 2.238292 0.000000 18 H 2.965663 1.111100 0.000000 19 H 3.015382 1.110423 1.825037 0.000000 20 O 2.243253 1.437090 2.086021 2.096084 0.000000 21 O 1.375243 1.436995 2.085867 2.095395 2.321772 22 H 2.180466 3.251860 3.846629 4.034566 2.139224 23 H 1.086363 3.251914 3.847452 4.032983 3.275231 21 22 23 21 O 0.000000 22 H 3.272991 0.000000 23 H 2.137322 2.647806 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8590515 1.0604266 0.9975296 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.6700339363 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1644360 ==== Energy= 0.164436011 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014401363 0.002253208 0.005108936 2 6 -0.014693326 -0.003860948 0.005304134 3 6 -0.097877001 0.037663932 0.062571268 4 6 -0.014969917 0.003090677 0.014707823 5 6 -0.014684321 -0.003421215 0.014833273 6 6 -0.098449585 -0.036427574 0.061537749 7 1 0.002274662 0.001156255 -0.002950761 8 1 0.002193091 -0.001411164 -0.002974399 9 1 -0.007981468 0.002711534 0.001456793 10 1 -0.001239452 0.001375827 -0.000240169 11 1 -0.001199093 -0.001372091 -0.000156798 12 1 -0.007945156 -0.002624329 0.001452538 13 1 0.001013702 -0.002035235 0.004338104 14 1 0.001015311 0.001979340 0.004323628 15 6 0.121109310 0.014372112 -0.078360323 16 6 0.120175970 -0.014554046 -0.079041630 17 6 -0.006612463 -0.000023764 -0.009430519 18 1 0.000363348 -0.000023094 0.002617959 19 1 0.003277111 -0.000053073 -0.000569756 20 8 0.015585029 0.003672152 0.002385939 21 8 0.016642967 -0.002629341 0.003766481 22 1 -0.001774708 0.008770879 -0.005273518 23 1 -0.001822648 -0.008610039 -0.005406752 ------------------------------------------------------------------- Cartesian Forces: Max 0.121109310 RMS 0.032789794 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011725 at pt 45 Maximum DWI gradient std dev = 0.000756324 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 = 0.21784 NET REACTION COORDINATE UP TO THIS POINT = 1.91551 # 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 10061000 -2.055272 -0.701731 -0.678449 2 6 10061000 -2.055674 0.695188 -0.681978 3 6 10061000 -1.229215 1.398773 0.193029 4 6 10061003 -0.731960 0.771841 1.462354 5 6 10061003 -0.731796 -0.772229 1.465159 6 6 10061000 -1.223634 -1.403966 0.196562 7 1 10011000 -2.618748 -1.244163 -1.425746 8 1 10011000 -2.619071 1.235986 -1.430690 9 1 10011000 -1.025247 2.449181 0.025414 10 1 10011000 0.254729 1.172235 1.764201 11 1 10011000 0.253868 -1.171632 1.771483 12 1 10011000 -1.015916 -2.453928 0.030076 13 1 10011000 -1.435955 1.127638 2.240904 14 1 10011000 -1.439002 -1.124836 2.242248 15 6 10061000 0.741778 -0.663725 -1.058726 16 6 10061000 0.750348 0.683020 -1.053018 17 6 10061003 2.330298 -0.006186 0.366051 18 1 10011000 3.399522 -0.011777 0.064493 19 1 10011000 2.248349 -0.008722 1.473251 20 8 10081000 1.676850 -1.161065 -0.181413 21 8 10081000 1.691336 1.160219 -0.173820 22 1 10011000 0.298626 -1.296532 -1.821238 23 1 10011000 0.313238 1.328228 -1.808472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396923 0.000000 3 C 2.419496 1.394168 0.000000 4 C 2.916437 2.521162 1.500499 0.000000 5 C 2.520240 2.918246 2.564955 1.544072 0.000000 6 C 1.396567 2.422926 2.802747 2.564782 1.500112 7 H 1.081753 2.152051 3.396519 3.995668 3.484342 8 H 2.153714 1.081873 2.143516 3.485158 3.997584 9 H 3.388897 2.153759 1.083076 2.228068 3.540687 10 H 3.848947 3.398430 2.173015 1.106789 2.200817 11 H 3.399279 3.852074 3.361256 2.201024 1.106748 12 H 2.156957 3.391909 3.862041 3.540853 2.228969 13 H 3.500395 3.018990 2.076066 1.108305 2.169588 14 H 3.014842 3.499124 3.257594 2.169223 1.108305 15 C 2.823038 3.132782 3.115382 3.254013 2.924583 16 C 3.151085 2.830473 2.446140 2.920997 3.264309 17 C 4.561577 4.563665 3.830663 3.344343 3.342346 18 H 5.548222 5.551232 4.840597 4.431389 4.428085 19 H 4.861196 4.864681 3.964022 3.080850 3.076406 20 O 3.792988 4.198568 3.890783 3.498637 2.943462 21 O 4.214093 3.809799 2.953152 2.949622 3.506020 22 H 2.683392 3.287490 3.695435 4.015253 3.483830 23 H 3.317759 2.698421 2.527874 3.478551 4.027490 6 7 8 9 10 6 C 0.000000 7 H 2.145638 0.000000 8 H 3.400668 2.480154 0.000000 9 H 3.862045 4.276201 2.476359 0.000000 10 H 3.358551 4.926622 4.297688 2.508448 0.000000 11 H 2.171950 4.298773 4.929941 4.218434 2.343879 12 H 1.083183 2.480326 4.280118 4.903121 4.215541 13 H 3.260895 4.524241 3.859029 2.612193 1.757170 14 H 2.075844 3.854895 4.522888 4.226009 2.893751 15 C 2.446742 3.429977 3.878475 3.740043 3.402482 16 C 3.132661 3.899201 3.435316 2.726734 2.902015 17 C 3.822688 5.407048 5.409947 4.171876 2.766132 18 H 4.830031 6.321325 6.325816 5.063242 3.765716 19 H 3.953645 5.798200 5.802926 4.342114 2.335345 20 O 2.935076 4.472966 5.075577 4.514198 3.354420 21 O 3.899907 5.091679 4.490554 3.013461 2.412449 22 H 2.529888 2.944525 3.883186 4.380997 4.353402 23 H 3.721158 3.919211 2.957984 2.532039 3.576556 11 12 13 14 15 11 H 0.000000 12 H 2.507814 0.000000 13 H 2.891799 4.229871 0.000000 14 H 1.757731 2.615185 2.252477 0.000000 15 C 2.916524 2.734923 4.340399 3.983071 0.000000 16 C 3.415265 3.759418 3.978382 4.349756 1.346785 17 C 2.764971 4.159503 4.357211 4.356502 2.232878 18 H 3.762209 5.045927 5.423732 5.421515 2.958083 19 H 2.327930 4.326339 3.931247 3.928566 3.018227 20 O 2.416360 2.994530 4.560190 3.947655 1.375275 21 O 3.359769 4.520270 3.951190 4.567043 2.238636 22 H 3.595170 2.548519 5.038489 4.422754 1.085474 23 H 4.366796 4.410398 4.415582 5.049377 2.171092 16 17 18 19 20 16 C 0.000000 17 C 2.232712 0.000000 18 H 2.957988 1.110949 0.000000 19 H 3.017374 1.110231 1.819287 0.000000 20 O 2.240256 1.435429 2.085409 2.095810 0.000000 21 O 1.373377 1.435351 2.085249 2.095120 2.321341 22 H 2.170908 3.252217 3.849952 4.039002 2.146364 23 H 1.085389 3.252344 3.850812 4.037548 3.271595 21 22 23 21 O 0.000000 22 H 3.269442 0.000000 23 H 2.144637 2.624831 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8530638 1.0552044 0.9938923 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.5486638357 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1481267 ==== Energy= 0.148126659 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013095570 0.001307339 0.005133932 2 6 -0.013317262 -0.002746017 0.005401834 3 6 -0.082689374 0.030059954 0.051698420 4 6 -0.014896053 0.003140818 0.014459392 5 6 -0.014670408 -0.003403594 0.014533225 6 6 -0.083251345 -0.028924723 0.050828452 7 1 0.002229454 0.001133461 -0.002854466 8 1 0.002155382 -0.001372146 -0.002868012 9 1 -0.007642609 0.002400900 0.001919471 10 1 -0.001079536 0.001200194 -0.000552593 11 1 -0.001045722 -0.001202384 -0.000486585 12 1 -0.007630685 -0.002313055 0.001905479 13 1 0.001116821 -0.001766075 0.004295359 14 1 0.001117598 0.001714392 0.004281837 15 6 0.101672334 0.010132242 -0.069236114 16 6 0.100858176 -0.010310868 -0.069764353 17 6 -0.003402751 -0.000023456 -0.006451854 18 1 0.000315507 -0.000024406 0.002046410 19 1 0.002283969 -0.000051110 -0.000508059 20 8 0.015827941 0.001909573 0.001749503 21 8 0.016744650 -0.000969323 0.003000878 22 1 -0.000776051 0.006449859 -0.004207751 23 1 -0.000824466 -0.006341574 -0.004324404 ------------------------------------------------------------------- Cartesian Forces: Max 0.101672334 RMS 0.027814577 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009562 at pt 45 Maximum DWI gradient std dev = 0.000746020 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 = 0.21783 NET REACTION COORDINATE UP TO THIS POINT = 2.13334 # 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 10061000 -2.057158 -0.701586 -0.677679 2 6 10061000 -2.057589 0.694838 -0.681163 3 6 10061000 -1.240702 1.402802 0.200127 4 6 10061003 -0.734204 0.772311 1.464517 5 6 10061003 -0.734010 -0.772733 1.467329 6 6 10061000 -1.235203 -1.407832 0.203541 7 1 10011000 -2.614790 -1.242185 -1.430752 8 1 10011000 -2.615239 1.233598 -1.435712 9 1 10011000 -1.038688 2.453237 0.029231 10 1 10011000 0.252918 1.174218 1.762958 11 1 10011000 0.252112 -1.173624 1.770343 12 1 10011000 -1.029352 -2.457832 0.033861 13 1 10011000 -1.433884 1.124749 2.248532 14 1 10011000 -1.436930 -1.122036 2.249853 15 6 10061000 0.755851 -0.662475 -1.068565 16 6 10061000 0.764308 0.681744 -1.062925 17 6 10061003 2.330000 -0.006190 0.365280 18 1 10011000 3.400115 -0.011821 0.067746 19 1 10011000 2.251680 -0.008811 1.472450 20 8 10081000 1.678648 -1.160931 -0.181258 21 8 10081000 1.693230 1.160186 -0.173531 22 1 10011000 0.297977 -1.286860 -1.828006 23 1 10011000 0.312506 1.318708 -1.815430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396429 0.000000 3 C 2.421899 1.394701 0.000000 4 C 2.917462 2.522161 1.500913 0.000000 5 C 2.521278 2.919186 2.568169 1.545046 0.000000 6 C 1.396762 2.424922 2.810642 2.567895 1.500568 7 H 1.081813 2.150445 3.397623 3.997172 3.486631 8 H 2.151977 1.081933 2.143351 3.487464 3.999004 9 H 3.389677 2.152856 1.083250 2.231204 3.545115 10 H 3.848610 3.397349 2.173842 1.106800 2.202735 11 H 3.398288 3.851721 3.366310 2.202955 1.106782 12 H 2.155707 3.392324 3.869988 3.545096 2.231953 13 H 3.505237 3.026045 2.076197 1.108352 2.168073 14 H 3.021904 3.503870 3.258019 2.167746 1.108355 15 C 2.840306 3.147669 3.140250 3.270379 2.943230 16 C 3.165862 2.847633 2.476951 2.939677 3.280647 17 C 4.562728 4.564802 3.842192 3.347197 3.345185 18 H 5.550970 5.553987 4.853439 4.433783 4.430442 19 H 4.865087 4.868570 3.975951 3.086376 3.081874 20 O 3.796535 4.201577 3.903944 3.502550 2.947789 21 O 4.217318 3.813514 2.967565 2.953995 3.509999 22 H 2.685602 3.284977 3.703396 4.018245 3.491212 23 H 3.315324 2.700579 2.545977 3.486002 4.030612 6 7 8 9 10 6 C 0.000000 7 H 2.145138 0.000000 8 H 3.401294 2.475788 0.000000 9 H 3.869995 4.274552 2.473680 0.000000 10 H 3.363520 4.925702 4.296666 2.511961 0.000000 11 H 2.172976 4.297771 4.929017 4.225134 2.347854 12 H 1.083358 2.477196 4.278006 4.911080 4.222059 13 H 3.261201 4.531451 3.870543 2.616555 1.755998 14 H 2.075997 3.866347 4.529990 4.227569 2.892306 15 C 2.477520 3.439253 3.885117 3.759413 3.412316 16 C 3.157262 3.905778 3.444539 2.753504 2.913703 17 C 3.834244 5.404106 5.407036 4.184467 2.767876 18 H 4.842877 6.319682 6.324235 5.077496 3.766336 19 H 3.965569 5.799338 5.804127 4.355581 2.340727 20 O 2.949501 4.472298 5.073942 4.526635 3.356427 21 O 3.913134 5.090288 4.490145 3.029269 2.413438 22 H 2.548030 2.940071 3.872136 4.384556 4.353614 23 H 3.729031 3.908352 2.953493 2.552578 3.581800 11 12 13 14 15 11 H 0.000000 12 H 2.511316 0.000000 13 H 2.890288 4.231229 0.000000 14 H 1.756546 2.619368 2.246788 0.000000 15 C 2.928212 2.761449 4.358008 4.003920 0.000000 16 C 3.425222 3.778504 3.999256 4.367329 1.344257 17 C 2.766717 4.172006 4.358036 4.357349 2.228130 18 H 3.762785 5.060069 5.423575 5.421363 2.950710 19 H 2.333196 4.339633 3.933274 3.930581 3.020188 20 O 2.417419 3.010232 4.562463 3.952042 1.373800 21 O 3.361865 4.532716 3.955564 4.569379 2.236483 22 H 3.600422 2.568954 5.043150 4.434636 1.084554 23 H 4.367281 4.413923 4.427560 5.054135 2.163203 16 17 18 19 20 16 C 0.000000 17 C 2.228096 0.000000 18 H 2.950751 1.110723 0.000000 19 H 3.019482 1.109940 1.814416 0.000000 20 O 2.238036 1.434012 2.084684 2.095351 0.000000 21 O 1.372161 1.433954 2.084531 2.094677 2.321175 22 H 2.162918 3.252650 3.852643 4.042694 2.152647 23 H 1.084488 3.252866 3.853569 4.041394 3.268864 21 22 23 21 O 0.000000 22 H 3.266811 0.000000 23 H 2.151131 2.605640 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8467507 1.0497661 0.9900860 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.4188534272 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1342514 ==== Energy= 0.134251431 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011878829 0.000663492 0.005000647 2 6 -0.012043504 -0.001927769 0.005324907 3 6 -0.070083786 0.023627892 0.042814760 4 6 -0.014743238 0.003054211 0.014115229 5 6 -0.014574258 -0.003250457 0.014140394 6 6 -0.070604177 -0.022624666 0.042102267 7 1 0.002163972 0.001058373 -0.002679486 8 1 0.002098147 -0.001275356 -0.002682814 9 1 -0.007272650 0.002115181 0.002290812 10 1 -0.000938551 0.000999489 -0.000806739 11 1 -0.000911421 -0.001006940 -0.000758228 12 1 -0.007278782 -0.002033962 0.002270316 13 1 0.001174253 -0.001439236 0.004141722 14 1 0.001174636 0.001392635 0.004129462 15 6 0.085503823 0.006717871 -0.061316239 16 6 0.084832994 -0.006876342 -0.061692330 17 6 -0.000694566 -0.000022005 -0.003879491 18 1 0.000350117 -0.000024669 0.001596533 19 1 0.001465497 -0.000047785 -0.000378098 20 8 0.015759972 0.000566395 0.000969403 21 8 0.016530124 0.000270585 0.002081307 22 1 0.000007512 0.004405326 -0.003344450 23 1 -0.000037285 -0.004342262 -0.003439886 ------------------------------------------------------------------- Cartesian Forces: Max 0.085503823 RMS 0.023693923 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007778 at pt 45 Maximum DWI gradient std dev = 0.000746955 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 = 0.21782 NET REACTION COORDINATE UP TO THIS POINT = 2.35115 # 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 10061000 -2.059153 -0.701504 -0.676817 2 6 10061000 -2.059610 0.694549 -0.680240 3 6 10061000 -1.252099 1.406470 0.207015 4 6 10061003 -0.736793 0.772833 1.466974 5 6 10061003 -0.736574 -0.773285 1.469787 6 6 10061000 -1.246687 -1.411336 0.210315 7 1 10011000 -2.610337 -1.240081 -1.436166 8 1 10011000 -2.610916 1.231065 -1.441122 9 1 10011000 -1.053586 2.457403 0.034364 10 1 10011000 0.251080 1.176096 1.761038 11 1 10011000 0.250324 -1.175522 1.768507 12 1 10011000 -1.044278 -2.461839 0.038949 13 1 10011000 -1.431396 1.122099 2.257024 14 1 10011000 -1.434441 -1.119478 2.258320 15 6 10061000 0.769702 -0.661556 -1.078755 16 6 10061000 0.778053 0.680800 -1.073169 17 6 10061003 2.330081 -0.006193 0.364793 18 1 10011000 3.400929 -0.011873 0.070746 19 1 10011000 2.254049 -0.008907 1.471815 20 8 10081000 1.680723 -1.160923 -0.181187 21 8 10081000 1.695398 1.160282 -0.173322 22 1 10011000 0.298641 -1.279473 -1.834290 23 1 10011000 0.313082 1.311415 -1.821890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396058 0.000000 3 C 2.424057 1.395037 0.000000 4 C 2.918587 2.523193 1.501511 0.000000 5 C 2.522356 2.920202 2.571321 1.546120 0.000000 6 C 1.396770 2.426661 2.817813 2.570949 1.501197 7 H 1.081887 2.148841 3.398395 3.998777 3.489047 8 H 2.150216 1.082002 2.143247 3.489891 4.000496 9 H 3.390522 2.151836 1.083363 2.233944 3.549405 10 H 3.847817 3.395735 2.174306 1.106791 2.204625 11 H 3.396762 3.850886 3.370789 2.204860 1.106796 12 H 2.154314 3.392774 3.877531 3.549212 2.234546 13 H 3.510987 3.033970 2.077390 1.108439 2.166794 14 H 3.029851 3.509510 3.259066 2.166514 1.108446 15 C 2.857547 3.162727 3.165061 3.287512 2.962501 16 C 3.180818 2.864771 2.507386 2.958979 3.297738 17 C 4.564405 4.566457 3.853898 3.350732 3.348703 18 H 5.554002 5.557022 4.866306 4.436886 4.433508 19 H 4.868267 4.871739 3.986989 3.091322 3.086762 20 O 3.800446 4.204988 3.917097 3.507169 2.952847 21 O 4.220949 3.817586 2.982113 2.959094 3.514680 22 H 2.689421 3.284805 3.712952 4.022739 3.499260 23 H 3.315197 2.704358 2.564231 3.494128 4.035205 6 7 8 9 10 6 C 0.000000 7 H 2.144708 0.000000 8 H 3.401566 2.471151 0.000000 9 H 3.877549 4.272859 2.471081 0.000000 10 H 3.367915 4.924199 4.295099 2.515016 0.000000 11 H 2.173617 4.296217 4.927482 4.231498 2.351629 12 H 1.083463 2.474105 4.275804 4.919253 4.228251 13 H 3.262120 4.539763 3.883224 2.620303 1.754892 14 H 2.077199 3.878982 4.538173 4.229078 2.891008 15 C 2.507927 3.447767 3.891260 3.780386 3.422039 16 C 3.181813 3.911872 3.453012 2.781700 2.925020 17 C 3.845980 5.401265 5.404220 4.198535 2.769395 18 H 4.855750 6.317800 6.322414 5.093265 3.766948 19 H 3.976599 5.799516 5.804362 4.369142 2.345157 20 O 2.964070 4.471514 5.072199 4.540396 3.358239 21 O 3.926355 5.088799 4.489618 3.046731 2.414135 22 H 2.566289 2.936359 3.863017 4.391427 4.354131 23 H 3.738463 3.899396 2.949780 2.574248 3.586018 11 12 13 14 15 11 H 0.000000 12 H 2.514355 0.000000 13 H 2.888926 4.232532 0.000000 14 H 1.755418 2.622931 2.241579 0.000000 15 C 2.939526 2.789409 4.376491 4.025420 0.000000 16 C 3.435047 3.799194 4.020770 4.385766 1.342393 17 C 2.768236 4.186009 4.359162 4.358495 2.224436 18 H 3.763347 5.075747 5.423750 5.421538 2.943942 19 H 2.337505 4.353038 3.934238 3.931529 3.022357 20 O 2.418173 3.027618 4.565342 3.956913 1.372936 21 O 3.363765 4.546498 3.960413 4.572316 2.235132 22 H 3.604620 2.590452 5.049695 4.447317 1.083768 23 H 4.368036 4.420700 4.440335 5.060749 2.157166 16 17 18 19 20 16 C 0.000000 17 C 2.224519 0.000000 18 H 2.944115 1.110500 0.000000 19 H 3.021787 1.109633 1.810617 0.000000 20 O 2.236601 1.432886 2.083961 2.094817 0.000000 21 O 1.371550 1.432849 2.083831 2.094175 2.321265 22 H 2.156806 3.253300 3.854889 4.045774 2.157998 23 H 1.083724 3.253607 3.855899 4.044637 3.267232 21 22 23 21 O 0.000000 22 H 3.265295 0.000000 23 H 2.156714 2.590958 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8401454 1.0441209 0.9861178 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.2804138594 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1223811 ==== Energy= 0.122381055 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010736785 0.000295673 0.004718163 2 6 -0.010859864 -0.001385684 0.005079564 3 6 -0.059607075 0.018235387 0.035647321 4 6 -0.014520772 0.002846406 0.013670383 5 6 -0.014403002 -0.002980447 0.013652883 6 6 -0.060070650 -0.017384007 0.035078603 7 1 0.002067483 0.000941825 -0.002442821 8 1 0.002010085 -0.001132530 -0.002436572 9 1 -0.006879445 0.001854289 0.002561145 10 1 -0.000815881 0.000784946 -0.000999404 11 1 -0.000795001 -0.000796541 -0.000967364 12 1 -0.006897482 -0.001784496 0.002538143 13 1 0.001184205 -0.001084284 0.003899475 14 1 0.001184475 0.001043638 0.003888769 15 6 0.072143536 0.003926555 -0.054354043 16 6 0.071619354 -0.004058828 -0.054588639 17 6 0.001467291 -0.000019052 -0.001756167 18 1 0.000421776 -0.000023684 0.001282205 19 1 0.000831958 -0.000043104 -0.000229705 20 8 0.015452796 -0.000345202 0.000091066 21 8 0.016079522 0.001080857 0.001061095 22 1 0.000580841 0.002733739 -0.002660761 23 1 0.000542636 -0.002705456 -0.002733338 ------------------------------------------------------------------- Cartesian Forces: Max 0.072143536 RMS 0.020289158 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006290 at pt 45 Maximum DWI gradient std dev = 0.000759670 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 = 0.21781 NET REACTION COORDINATE UP TO THIS POINT = 2.56896 # 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 10061000 -2.061241 -0.701461 -0.675888 2 6 10061000 -2.061720 0.694299 -0.679235 3 6 10061000 -1.263372 1.409722 0.213697 4 6 10061003 -0.739745 0.773386 1.469724 5 6 10061003 -0.739507 -0.773859 1.472529 6 6 10061000 -1.258049 -1.414429 0.216895 7 1 10011000 -2.605453 -1.237962 -1.441817 8 1 10011000 -2.606162 1.228515 -1.446747 9 1 10011000 -1.069893 2.461628 0.040855 10 1 10011000 0.249225 1.177746 1.758417 11 1 10011000 0.248513 -1.177205 1.765946 12 1 10011000 -1.060639 -2.465911 0.045384 13 1 10011000 -1.428545 1.119892 2.266206 14 1 10011000 -1.431589 -1.117362 2.267478 15 6 10061000 0.783298 -0.661003 -1.089239 16 6 10061000 0.791556 0.680222 -1.083688 17 6 10061003 2.330560 -0.006197 0.364615 18 1 10011000 3.402060 -0.011928 0.073624 19 1 10011000 2.255472 -0.009006 1.471427 20 8 10081000 1.683070 -1.161023 -0.181244 21 8 10081000 1.697831 1.160488 -0.173240 22 1 10011000 0.300569 -1.274476 -1.840113 23 1 10011000 0.314926 1.306455 -1.827862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395764 0.000000 3 C 2.425912 1.395177 0.000000 4 C 2.919791 2.524262 1.502236 0.000000 5 C 2.523474 2.921272 2.574319 1.547248 0.000000 6 C 1.396604 2.428101 2.824158 2.573860 1.501944 7 H 1.081964 2.147280 3.398844 4.000432 3.491498 8 H 2.148480 1.082071 2.143128 3.492343 4.002009 9 H 3.391404 2.150744 1.083427 2.236252 3.553480 10 H 3.846494 3.393573 2.174379 1.106758 2.206374 11 H 3.394680 3.849496 3.374531 2.206628 1.106781 12 H 2.152841 3.393253 3.884580 3.553134 2.236718 13 H 3.517606 3.042641 2.079441 1.108555 2.165869 14 H 3.038559 3.516006 3.260746 2.165638 1.108565 15 C 2.874700 3.177905 3.189734 3.305363 2.982336 16 C 3.195904 2.881834 2.537343 2.978838 3.315532 17 C 4.566614 4.568637 3.865741 3.354965 3.352923 18 H 5.557418 5.560437 4.879238 4.440762 4.437347 19 H 4.870778 4.874232 3.997116 3.095717 3.091100 20 O 3.804700 4.208762 3.930169 3.512502 2.958672 21 O 4.224942 3.821988 2.996759 2.964954 3.520067 22 H 2.694794 3.286963 3.724106 4.028773 3.507987 23 H 3.317370 2.709710 2.582567 3.502937 4.041301 6 7 8 9 10 6 C 0.000000 7 H 2.144286 0.000000 8 H 3.401509 2.466481 0.000000 9 H 3.884612 4.271208 2.468532 0.000000 10 H 3.371579 4.922025 4.292889 2.517627 0.000000 11 H 2.173837 4.294014 4.925247 4.237362 2.354963 12 H 1.083513 2.471048 4.273626 4.927549 4.233965 13 H 3.263668 4.549068 3.896742 2.623179 1.753884 14 H 2.079244 3.892476 4.547331 4.230584 2.889949 15 C 2.537861 3.455550 3.896990 3.802927 3.431527 16 C 3.206238 3.917570 3.460770 2.811228 2.935850 17 C 3.857857 5.398580 5.401553 4.214032 2.770625 18 H 4.868692 6.315848 6.320519 5.110570 3.767522 19 H 3.986716 5.798786 5.803679 4.382764 2.348568 20 O 2.978744 4.470615 5.070395 4.555407 3.359768 21 O 3.939497 5.087249 4.488965 3.065795 2.414551 22 H 2.584600 2.933417 3.856006 4.401668 4.354934 23 H 3.749466 3.892519 2.946877 2.596970 3.589189 11 12 13 14 15 11 H 0.000000 12 H 2.516938 0.000000 13 H 2.887808 4.233838 0.000000 14 H 1.754383 2.625622 2.237256 0.000000 15 C 2.950346 2.818717 4.395776 4.047411 0.000000 16 C 3.444611 3.821463 4.042765 4.404997 1.341261 17 C 2.769460 4.201468 4.360619 4.359971 2.221819 18 H 3.763866 5.092987 5.424313 5.422098 2.937935 19 H 2.340794 4.366529 3.934217 3.931485 3.024799 20 O 2.418629 3.046643 4.568887 3.962228 1.372613 21 O 3.365378 4.561548 3.965699 4.575912 2.234559 22 H 3.607747 2.612949 5.058131 4.460646 1.083139 23 H 4.369031 4.430798 4.453749 5.069222 2.153097 16 17 18 19 20 16 C 0.000000 17 C 2.222000 0.000000 18 H 2.938226 1.110325 0.000000 19 H 3.024351 1.109360 1.807907 0.000000 20 O 2.235930 1.432071 2.083340 2.094304 0.000000 21 O 1.371461 1.432057 2.083242 2.093707 2.321571 22 H 2.152694 3.254262 3.856899 4.048378 2.162413 23 H 1.083115 3.254656 3.858002 4.047402 3.266744 21 22 23 21 O 0.000000 22 H 3.264944 0.000000 23 H 2.161366 2.581000 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333131 1.0382890 0.9820051 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.1339801039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1121563 ==== Energy= 0.112156263 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009654132 0.000147882 0.004311191 2 6 -0.009751007 -0.001069120 0.004690135 3 6 -0.050894710 0.013773366 0.029934719 4 6 -0.014235747 0.002543838 0.013130450 5 6 -0.014162006 -0.002622893 0.013078552 6 6 -0.051297508 -0.013082284 0.029490773 7 1 0.001933464 0.000800356 -0.002163913 8 1 0.001884116 -0.000961883 -0.002149411 9 1 -0.006469632 0.001612316 0.002730092 10 1 -0.000712883 0.000568830 -0.001130205 11 1 -0.000697408 -0.000583098 -0.001112579 12 1 -0.006494279 -0.001556427 0.002708454 13 1 0.001148272 -0.000735146 0.003596222 14 1 0.001148596 0.000701159 0.003587321 15 6 0.061167186 0.001683088 -0.048164048 16 6 0.060777534 -0.001790174 -0.048276409 17 6 0.003065485 -0.000014187 -0.000104425 18 1 0.000499497 -0.000021525 0.001095621 19 1 0.000372634 -0.000037301 -0.000094960 20 8 0.014990246 -0.000866927 -0.000833226 21 8 0.015483849 0.001505157 0.000000033 22 1 0.000964252 0.001468861 -0.002136897 23 1 0.000934180 -0.001463888 -0.002187490 ------------------------------------------------------------------- Cartesian Forces: Max 0.061167186 RMS 0.017478949 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005052 at pt 45 Maximum DWI gradient std dev = 0.000778489 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21781 NET REACTION COORDINATE UP TO THIS POINT = 2.78677 # 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 10061000 -2.063397 -0.701426 -0.674925 2 6 10061000 -2.063897 0.694066 -0.678182 3 6 10061000 -1.274488 1.412517 0.220199 4 6 10061003 -0.743072 0.773943 1.472754 5 6 10061003 -0.742820 -0.774429 1.475544 6 6 10061000 -1.269254 -1.417080 0.223304 7 1 10011000 -2.600262 -1.235934 -1.447508 8 1 10011000 -2.601099 1.226075 -1.452388 9 1 10011000 -1.087508 2.465841 0.048671 10 1 10011000 0.247351 1.179054 1.755117 11 1 10011000 0.246676 -1.178554 1.762679 12 1 10011000 -1.078327 -2.469989 0.053145 13 1 10011000 -1.425423 1.118287 2.275880 14 1 10011000 -1.428467 -1.115842 2.277129 15 6 10061000 0.796621 -0.660828 -1.099938 16 6 10061000 0.804801 0.680024 -1.094402 17 6 10061003 2.331424 -0.006199 0.364743 18 1 10011000 3.403569 -0.011984 0.076569 19 1 10011000 2.256039 -0.009101 1.471319 20 8 10081000 1.685684 -1.161201 -0.181474 21 8 10081000 1.700522 1.160771 -0.173333 22 1 10011000 0.303634 -1.271713 -1.845548 23 1 10011000 0.317920 1.303685 -1.833409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395496 0.000000 3 C 2.427423 1.395144 0.000000 4 C 2.921044 2.525369 1.503021 0.000000 5 C 2.524632 2.922372 2.577071 1.548375 0.000000 6 C 1.396295 2.429213 2.829603 2.576543 1.502743 7 H 1.082038 2.145798 3.399002 4.002086 3.493895 8 H 2.146819 1.082134 2.142943 3.494730 4.003498 9 H 3.392275 2.149613 1.083455 2.238117 3.557264 10 H 3.844589 3.390874 2.174045 1.106698 2.207872 11 H 3.392050 3.847500 3.377400 2.208144 1.106737 12 H 2.151340 3.393734 3.891046 3.556794 2.238461 13 H 3.524999 3.051900 2.082109 1.108687 2.165378 14 H 3.047869 3.523266 3.263016 2.165196 1.108699 15 C 2.891710 3.193146 3.214189 3.323848 3.002647 16 C 3.211062 2.898769 2.566741 2.999169 3.333944 17 C 4.569321 4.571314 3.877660 3.359886 3.357831 18 H 5.561275 5.564291 4.892243 4.445406 4.441958 19 H 4.872700 4.876131 4.006360 3.099649 3.094980 20 O 3.809265 4.212849 3.943093 3.518538 2.965288 21 O 4.229238 3.826687 3.011466 2.971597 3.526147 22 H 2.701559 3.291236 3.736692 4.036264 3.517387 23 H 3.321630 2.716475 2.600944 3.512413 4.048815 6 7 8 9 10 6 C 0.000000 7 H 2.143830 0.000000 8 H 3.401179 2.462014 0.000000 9 H 3.891093 4.269674 2.466000 0.000000 10 H 3.374382 4.919133 4.289984 2.519847 0.000000 11 H 2.173617 4.291112 4.922267 4.242580 2.357620 12 H 1.083524 2.468022 4.271574 4.935840 4.239062 13 H 3.265814 4.559190 3.910730 2.624985 1.753014 14 H 2.081896 3.906462 4.557295 4.232108 2.889188 15 C 2.567241 3.462710 3.902451 3.826918 3.440669 16 C 3.230463 3.923012 3.467921 2.841934 2.946106 17 C 3.869815 5.396111 5.399097 4.230837 2.771520 18 H 4.881710 6.314019 6.318744 5.129344 3.767998 19 H 3.995952 5.797269 5.802199 4.396428 2.350975 20 O 2.993489 4.469649 5.068611 4.571542 3.360949 21 O 3.952493 5.085711 4.488228 3.086358 2.414738 22 H 2.602932 2.931267 3.851103 4.415048 4.355940 23 H 3.761881 3.887720 2.944804 2.620698 3.591383 11 12 13 14 15 11 H 0.000000 12 H 2.519116 0.000000 13 H 2.887000 4.235180 0.000000 14 H 1.753481 2.627245 2.234132 0.000000 15 C 2.960584 2.849226 4.415753 4.069722 0.000000 16 C 3.453799 3.845206 4.065067 4.424911 1.340888 17 C 2.770345 4.218264 4.362432 4.361801 2.220236 18 H 3.764283 5.111724 5.425278 5.423056 2.932805 19 H 2.343086 4.380089 3.933381 3.930622 3.027543 20 O 2.418838 3.067202 4.573144 3.967962 1.372728 21 O 3.366638 4.577741 3.971395 4.580208 2.234694 22 H 3.609879 2.636421 5.068324 4.474476 1.082659 23 H 4.370176 4.444008 4.467647 5.079420 2.150918 16 17 18 19 20 16 C 0.000000 17 C 2.220492 0.000000 18 H 2.933197 1.110213 0.000000 19 H 3.027195 1.109145 1.806146 0.000000 20 O 2.235957 1.431559 2.082885 2.093887 0.000000 21 O 1.371788 1.431566 2.082828 2.093342 2.322034 22 H 2.150504 3.255586 3.858892 4.050640 2.165968 23 H 1.082654 3.256051 3.860082 4.049808 3.267313 21 22 23 21 O 0.000000 22 H 3.265666 0.000000 23 H 2.165148 2.575466 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8263432 1.0322970 0.9777725 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.9808936838 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.1032841 ==== Energy= 0.103284146 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008618044 0.000148721 0.003817079 2 6 -0.008702137 -0.000911432 0.004196026 3 6 -0.043649432 0.010141066 0.025420621 4 6 -0.013893857 0.002177968 0.012510892 5 6 -0.013855954 -0.002211499 0.012434098 6 6 -0.043994653 -0.009607831 0.025080248 7 1 0.001761064 0.000651709 -0.001863059 8 1 0.001718946 -0.000783288 -0.001842103 9 1 -0.006047682 0.001384184 0.002805390 10 1 -0.000631282 0.000363607 -0.001201640 11 1 -0.000620167 -0.000378919 -0.001195631 12 1 -0.006074960 -0.001342783 0.002788055 13 1 0.001071723 -0.000423166 0.003260438 14 1 0.001072211 0.000396195 0.003253522 15 6 0.052176991 -0.000019630 -0.042612991 16 6 0.051900299 -0.000066531 -0.042628061 17 6 0.004123593 -0.000007320 0.001084865 18 1 0.000565072 -0.000018473 0.001011538 19 1 0.000059635 -0.000030793 0.000010205 20 8 0.014451416 -0.001079312 -0.001753159 21 8 0.014827148 0.001625471 -0.001045664 22 1 0.001190931 0.000589520 -0.001749691 23 1 0.001169138 -0.000597466 -0.001780978 ------------------------------------------------------------------- Cartesian Forces: Max 0.052176991 RMS 0.015155999 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004039 at pt 45 Maximum DWI gradient std dev = 0.000796253 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21782 NET REACTION COORDINATE UP TO THIS POINT = 3.00458 # 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 10061000 -2.065588 -0.701374 -0.673964 2 6 10061000 -2.066111 0.693827 -0.677120 3 6 10061000 -1.285425 1.414837 0.226557 4 6 10061003 -0.746778 0.774476 1.476044 5 6 10061003 -0.746521 -0.774966 1.478811 6 6 10061000 -1.280277 -1.419275 0.229582 7 1 10011000 -2.594935 -1.234084 -1.453042 8 1 10011000 -2.595898 1.223849 -1.457846 9 1 10011000 -1.106285 2.469958 0.057718 10 1 10011000 0.245437 1.179924 1.751204 11 1 10011000 0.244792 -1.179473 1.758771 12 1 10011000 -1.097193 -2.473996 0.062146 13 1 10011000 -1.422157 1.117364 2.285850 14 1 10011000 -1.425199 -1.114995 2.287081 15 6 10061000 0.809669 -0.661012 -1.110758 16 6 10061000 0.817786 0.680187 -1.105216 17 6 10061003 2.332630 -0.006200 0.365152 18 1 10011000 3.405473 -0.012038 0.079790 19 1 10011000 2.255870 -0.009189 1.471480 20 8 10081000 1.688563 -1.161424 -0.181920 21 8 10081000 1.703466 1.161096 -0.173647 22 1 10011000 0.307667 -1.270825 -1.850706 23 1 10011000 0.321895 1.302762 -1.838640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395205 0.000000 3 C 2.428567 1.394976 0.000000 4 C 2.922315 2.526511 1.503802 0.000000 5 C 2.525826 2.923476 2.579495 1.549445 0.000000 6 C 1.395884 2.429989 2.834118 2.578921 1.503530 7 H 1.082105 2.144424 3.398919 4.003691 3.496167 8 H 2.145269 1.082188 2.142669 3.496983 4.004923 9 H 3.393077 2.148463 1.083457 2.239543 3.560684 10 H 3.842078 3.387669 2.173309 1.106613 2.209021 11 H 3.388899 3.844879 3.379302 2.209313 1.106664 12 H 2.149846 3.394175 3.896856 3.560123 2.239780 13 H 3.533032 3.061577 2.085156 1.108826 2.165344 14 H 3.057608 3.531160 3.265784 2.165210 1.108839 15 C 2.908526 3.208386 3.238360 3.342858 3.023339 16 C 3.226226 2.915530 2.595539 3.019876 3.352867 17 C 4.572456 4.574417 3.889585 3.365456 3.363392 18 H 5.565594 5.568607 4.905306 4.450766 4.447288 19 H 4.874120 4.877523 4.014779 3.103232 3.098519 20 O 3.814107 4.217198 3.955828 3.525258 2.972711 21 O 4.233779 3.831649 3.026221 2.979036 3.532901 22 H 2.709490 3.297269 3.750432 4.045043 3.527445 23 H 3.327628 2.724427 2.619365 3.522539 4.057579 6 7 8 9 10 6 C 0.000000 7 H 2.143325 0.000000 8 H 3.400644 2.457938 0.000000 9 H 3.896915 4.268303 2.463467 0.000000 10 H 3.376237 4.915521 4.286387 2.521753 0.000000 11 H 2.172961 4.287514 4.918546 4.247039 2.359409 12 H 1.083509 2.465037 4.269725 4.943965 4.243431 13 H 3.268472 4.569906 3.924828 2.625616 1.752321 14 H 2.084920 3.920585 4.567845 4.233634 2.888744 15 C 2.596025 3.469423 3.907820 3.852167 3.449381 16 C 3.254427 3.928369 3.474644 2.873630 2.955749 17 C 3.881785 5.393925 5.396918 4.248766 2.772076 18 H 4.894794 6.312516 6.317293 5.149442 3.768319 19 H 4.004371 5.795127 5.800084 4.410100 2.352462 20 O 3.008294 4.468712 5.066964 4.588632 3.361769 21 O 3.965304 5.084289 4.487498 3.108272 2.414799 22 H 2.621297 2.929946 3.848172 4.431118 4.357040 23 H 3.775445 3.884865 2.943594 2.645415 3.592759 11 12 13 14 15 11 H 0.000000 12 H 2.520962 0.000000 13 H 2.886519 4.236547 0.000000 14 H 1.752751 2.627700 2.232362 0.000000 15 C 2.970199 2.880753 4.436284 4.092193 0.000000 16 C 3.462524 3.870239 4.087517 4.445372 1.341235 17 C 2.770886 4.236215 4.364619 4.364001 2.219572 18 H 3.764543 5.131817 5.426625 5.424392 2.928612 19 H 2.344469 4.393691 3.931946 3.929157 3.030564 20 O 2.418900 3.089151 4.578138 3.974120 1.373175 21 O 3.367526 4.594909 3.977507 4.585228 2.235426 22 H 3.611179 2.660874 5.080043 4.488695 1.082313 23 H 4.371361 4.459900 4.481909 5.091116 2.150382 16 17 18 19 20 16 C 0.000000 17 C 2.219878 0.000000 18 H 2.929084 1.110161 0.000000 19 H 3.030294 1.108991 1.805103 0.000000 20 O 2.236573 1.431311 2.082633 2.093612 0.000000 21 O 1.372415 1.431339 2.082618 2.093122 2.322583 22 H 2.149983 3.257265 3.861057 4.052670 2.168799 23 H 1.082321 3.257781 3.862321 4.051958 3.268749 21 22 23 21 O 0.000000 22 H 3.267265 0.000000 23 H 2.168181 2.573655 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8193371 1.0261729 0.9734474 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.8229453856 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0955318 ==== Energy= 9.553180445E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007621745 0.000228666 0.003279070 2 6 -0.007703271 -0.000846855 0.003644238 3 6 -0.037625024 0.007240262 0.021860978 4 6 -0.013500244 0.001779725 0.011833716 5 6 -0.013489764 -0.001778458 0.011741722 6 6 -0.037919566 -0.006853139 0.021603634 7 1 0.001555632 0.000510624 -0.001559262 8 1 0.001519664 -0.000613593 -0.001533841 9 1 -0.005616546 0.001168343 0.002800223 10 1 -0.000571796 0.000180529 -0.001218816 11 1 -0.000563979 -0.000195370 -0.001221277 12 1 -0.005643931 -0.001140607 0.002788764 13 1 0.000962745 -0.000170479 0.002917052 14 1 0.000963479 0.000150423 0.002912197 15 6 0.044807819 -0.001183441 -0.037608211 16 6 0.044618812 0.001113535 -0.037552872 17 6 0.004707137 0.000001104 0.001854782 18 1 0.000609736 -0.000014924 0.000995901 19 1 -0.000143925 -0.000024078 0.000081474 20 8 0.013896571 -0.001077635 -0.002628134 21 8 0.014172041 0.001538342 -0.002031836 22 1 0.001300297 0.000037151 -0.001471903 23 1 0.001285857 -0.000050126 -0.001487600 ------------------------------------------------------------------- Cartesian Forces: Max 0.044807819 RMS 0.013226961 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 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003228 at pt 45 Maximum DWI gradient std dev = 0.000809760 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21783 NET REACTION COORDINATE UP TO THIS POINT = 3.22241 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.067781 -0.701284 -0.673038 2 6 10061000 -2.068329 0.693568 -0.676085 3 6 10061000 -1.296178 1.416685 0.232816 4 6 10061003 -0.750866 0.774959 1.479571 5 6 10061003 -0.750609 -0.775444 1.482309 6 6 10061000 -1.291114 -1.421025 0.235772 7 1 10011000 -2.589675 -1.232468 -1.458244 8 1 10011000 -2.590760 1.221904 -1.462949 9 1 10011000 -1.126048 2.473891 0.067862 10 1 10011000 0.243444 1.180300 1.746782 11 1 10011000 0.242823 -1.179901 1.754329 12 1 10011000 -1.117054 -2.477851 0.072259 13 1 10011000 -1.418889 1.117115 2.295951 14 1 10011000 -1.421927 -1.114806 2.297167 15 6 10061000 0.822458 -0.661497 -1.121604 16 6 10061000 0.830527 0.680652 -1.116037 17 6 10061003 2.334119 -0.006199 0.365797 18 1 10011000 3.407760 -0.012086 0.083470 19 1 10011000 2.255078 -0.009266 1.471864 20 8 10081000 1.691711 -1.161661 -0.182620 21 8 10081000 1.706668 1.161430 -0.174221 22 1 10011000 0.312495 -1.271344 -1.855713 23 1 10011000 0.326683 1.303232 -1.843681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394856 0.000000 3 C 2.429348 1.394709 0.000000 4 C 2.923574 2.527684 1.504519 0.000000 5 C 2.527046 2.924559 2.581532 1.550405 0.000000 6 C 1.395411 2.430442 2.837715 2.580939 1.504252 7 H 1.082163 2.143173 3.398651 4.005213 3.498268 8 H 2.143856 1.082233 2.142312 3.499056 4.006257 9 H 3.393749 2.147300 1.083439 2.240548 3.563677 10 H 3.838965 3.384005 2.172190 1.106507 2.209756 11 H 3.385273 3.841643 3.380205 2.210065 1.106566 12 H 2.148381 3.394532 3.901958 3.563059 2.240694 13 H 3.541543 3.071507 2.088378 1.108963 2.165731 14 H 3.067612 3.539531 3.268915 2.165640 1.108977 15 C 2.925111 3.223560 3.262194 3.362271 3.044320 16 C 3.241325 2.932080 2.623742 3.040868 3.372181 17 C 4.575920 4.577853 3.901453 3.371622 3.369552 18 H 5.570354 5.573367 4.918406 4.456760 4.453256 19 H 4.875100 4.878474 4.022436 3.106568 3.101821 20 O 3.819193 4.221763 3.968367 3.532642 2.980952 21 O 4.238512 3.836843 3.041039 2.987284 3.540308 22 H 2.718346 3.304653 3.765008 4.054900 3.538149 23 H 3.334959 2.733323 2.637876 3.533298 4.067390 6 7 8 9 10 6 C 0.000000 7 H 2.142779 0.000000 8 H 3.399971 2.454377 0.000000 9 H 3.902026 4.267118 2.460942 0.000000 10 H 3.377116 4.911233 4.282151 2.523422 0.000000 11 H 2.171893 4.283274 4.914136 4.250667 2.360213 12 H 1.083474 2.462119 4.268122 4.951752 4.247005 13 H 3.271515 4.580966 3.938729 2.625067 1.751836 14 H 2.088116 3.934538 4.578739 4.235102 2.888581 15 C 2.624221 3.475915 3.913281 3.878422 3.457617 16 C 3.278078 3.933817 3.481164 2.906115 2.964802 17 C 3.893707 5.392088 5.395088 4.267594 2.772331 18 H 4.907924 6.311532 6.316358 5.170661 3.768459 19 H 4.012040 5.792528 5.797504 4.423720 2.353150 20 O 3.023172 4.467940 5.065588 4.606489 3.362269 21 O 3.977922 5.083111 4.486910 3.131363 2.414878 22 H 2.639750 2.929520 3.847004 4.449307 4.358131 23 H 3.789851 3.883746 2.943305 2.671117 3.593532 11 12 13 14 15 11 H 0.000000 12 H 2.522558 0.000000 13 H 2.886333 4.237887 0.000000 14 H 1.752228 2.626985 2.231923 0.000000 15 C 2.979213 2.913101 4.457216 4.114699 0.000000 16 C 3.470743 3.896314 4.109991 4.466227 1.342185 17 C 2.771122 4.255094 4.367195 4.366587 2.219662 18 H 3.764623 5.153063 5.428324 5.426078 2.925359 19 H 2.345068 4.407276 3.930125 3.927304 3.033790 20 O 2.418963 3.112311 4.583881 3.980739 1.373847 21 O 3.368082 4.612865 3.984070 4.590982 2.236610 22 H 3.611873 2.686326 5.093009 4.503237 1.082078 23 H 4.372490 4.477923 4.496467 5.104035 2.151128 16 17 18 19 20 16 C 0.000000 17 C 2.219997 0.000000 18 H 2.925890 1.110157 0.000000 19 H 3.033573 1.108892 1.804528 0.000000 20 O 2.237638 1.431274 2.082583 2.093494 0.000000 21 O 1.373239 1.431318 2.082609 2.093055 2.323155 22 H 2.150760 3.259243 3.863525 4.054534 2.171061 23 H 1.082096 3.259786 3.864843 4.053912 3.270799 21 22 23 21 O 0.000000 22 H 3.269483 0.000000 23 H 2.170613 2.574644 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8123949 1.0199420 0.9690546 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.6620738070 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0887169 ==== Energy= 8.871685420E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006666460 0.000332789 0.002738720 2 6 -0.006752040 -0.000823037 0.003080722 3 6 -0.032614614 0.004975161 0.019037006 4 6 -0.013060224 0.001376598 0.011122943 5 6 -0.013069230 -0.001351460 0.011024769 6 6 -0.032866573 -0.004715607 0.018844680 7 1 0.001327913 0.000386535 -0.001268389 8 1 0.001296939 -0.000463900 -0.001240419 9 1 -0.005179143 0.000966459 0.002730109 10 1 -0.000533388 0.000028078 -0.001188980 11 1 -0.000527926 -0.000041290 -0.001196833 12 1 -0.005205398 -0.000950617 0.002724738 13 1 0.000831046 0.000013382 0.002584621 14 1 0.000832088 -0.000027096 0.002581791 15 6 0.038738512 -0.001846343 -0.033085715 16 6 0.038612743 0.001789040 -0.032985347 17 6 0.004911179 0.000010158 0.002273940 18 1 0.000631151 -0.000011280 0.001015186 19 1 -0.000274714 -0.000017638 0.000121417 20 8 0.013361581 -0.000949880 -0.003430284 21 8 0.013554446 0.001332989 -0.002929416 22 1 0.001330364 -0.000263813 -0.001275542 23 1 0.001321747 0.000250770 -0.001279715 ------------------------------------------------------------------- Cartesian Forces: Max 0.038738512 RMS 0.011613510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002592 at pt 45 Maximum DWI gradient std dev = 0.000821120 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21784 NET REACTION COORDINATE UP TO THIS POINT = 3.44025 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.069938 -0.701148 -0.672173 2 6 10061000 -2.070518 0.693282 -0.675106 3 6 10061000 -1.306762 1.418086 0.239022 4 6 10061003 -0.755333 0.775366 1.483313 5 6 10061003 -0.755081 -0.775841 1.486017 6 6 10061000 -1.301779 -1.422355 0.241921 7 1 10011000 -2.584687 -1.231109 -1.462971 8 1 10011000 -2.585891 1.220270 -1.467558 9 1 10011000 -1.146593 2.477559 0.078941 10 1 10011000 0.241315 1.180169 1.741987 11 1 10011000 0.240713 -1.179820 1.749495 12 1 10011000 -1.137705 -2.481476 0.083328 13 1 10011000 -1.415769 1.117452 2.306051 14 1 10011000 -1.418803 -1.115189 2.307259 15 6 10061000 0.835013 -0.662199 -1.132385 16 6 10061000 0.843046 0.681336 -1.126779 17 6 10061003 2.335824 -0.006193 0.366623 18 1 10011000 3.410392 -0.012126 0.087741 19 1 10011000 2.253739 -0.009326 1.472411 20 8 10081000 1.695138 -1.161887 -0.183611 21 8 10081000 1.710136 1.161747 -0.175092 22 1 10011000 0.317974 -1.272781 -1.860693 23 1 10011000 0.332136 1.304620 -1.848660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394433 0.000000 3 C 2.429788 1.394380 0.000000 4 C 2.924791 2.528877 1.505132 0.000000 5 C 2.528282 2.925601 2.583150 1.551210 0.000000 6 C 1.394910 2.430600 2.840447 2.582565 1.504871 7 H 1.082213 2.142050 3.398251 4.006628 3.500179 8 H 2.142590 1.082269 2.141896 3.500932 4.007484 9 H 3.394247 2.146129 1.083403 2.241162 3.566196 10 H 3.835286 3.379936 2.170726 1.106383 2.210045 11 H 3.381230 3.837836 3.380137 2.210365 1.106447 12 H 2.146953 3.394767 3.906329 3.565556 2.241234 13 H 3.550361 3.081543 2.091619 1.109096 2.166454 14 H 3.077731 3.548211 3.272254 2.166398 1.109109 15 C 2.941438 3.238601 3.285657 3.381963 3.065508 16 C 3.256287 2.948390 2.651394 3.062065 3.391766 17 C 4.579607 4.581518 3.913219 3.378325 3.376254 18 H 5.575504 5.578522 4.931524 4.463298 4.459776 19 H 4.875659 4.879004 4.029382 3.109723 3.104952 20 O 3.824496 4.226509 3.980739 3.540677 2.990027 21 O 4.243398 3.842241 3.055957 2.996354 3.548355 22 H 2.727906 3.312992 3.780124 4.065621 3.549488 23 H 3.343230 2.742938 2.656554 3.544678 4.078042 6 7 8 9 10 6 C 0.000000 7 H 2.142214 0.000000 8 H 3.399224 2.451383 0.000000 9 H 3.906402 4.266125 2.458457 0.000000 10 H 3.377051 4.906353 4.277368 2.524922 0.000000 11 H 2.170458 4.278487 4.909130 4.253445 2.360002 12 H 1.083425 2.459312 4.266780 4.959045 4.249764 13 H 3.274790 4.592127 3.952199 2.623426 1.751578 14 H 2.091332 3.948083 4.589740 4.236430 2.888632 15 C 2.651874 3.482426 3.919007 3.905400 3.465373 16 C 3.301383 3.939520 3.487720 2.939191 2.973337 17 C 3.905537 5.390663 5.393673 4.287075 2.772373 18 H 4.921085 6.311228 6.316104 5.192757 3.768441 19 H 4.019014 5.789610 5.794596 4.437186 2.353173 20 O 3.038163 4.467488 5.064623 4.624926 3.362553 21 O 3.990378 5.082311 4.486618 3.155440 2.415154 22 H 2.658375 2.930078 3.847375 4.469026 4.359145 23 H 3.804813 3.884138 2.944017 2.697790 3.593951 11 12 13 14 15 11 H 0.000000 12 H 2.523977 0.000000 13 H 2.886373 4.239115 0.000000 14 H 1.751933 2.625191 2.232644 0.000000 15 C 2.987701 2.946073 4.478394 4.137154 0.000000 16 C 3.478457 3.923151 4.132404 4.487324 1.343570 17 C 2.771141 4.274656 4.370172 4.369572 2.220316 18 H 3.764546 5.175220 5.430348 5.428088 2.922992 19 H 2.345018 4.420743 3.928088 3.925235 3.037102 20 O 2.419210 3.136490 4.590375 3.987887 1.374655 21 O 3.368409 4.631420 3.991155 4.597474 2.238085 22 H 3.612212 2.712778 5.106940 4.518081 1.081930 23 H 4.373503 4.497503 4.511300 5.117903 2.152745 16 17 18 19 20 16 C 0.000000 17 C 2.220660 0.000000 18 H 2.923561 1.110184 0.000000 19 H 3.036915 1.108835 1.804208 0.000000 20 O 2.238994 1.431385 2.082710 2.093524 0.000000 21 O 1.374171 1.431441 2.082769 2.093128 2.323698 22 H 2.152418 3.261426 3.866355 4.056241 2.172897 23 H 1.081955 3.261974 3.867704 4.055679 3.273197 21 22 23 21 O 0.000000 22 H 3.272047 0.000000 23 H 2.172585 2.577468 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8056042 1.0136249 0.9646136 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.5001015981 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0826965 ==== Energy= 8.269649191E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005760813 0.000425503 0.002230315 2 6 -0.005853765 -0.000805743 0.002543835 3 6 -0.028442732 0.003253776 0.016765540 4 6 -0.012579864 0.000992204 0.010400640 5 6 -0.012601422 -0.000953390 0.010304007 6 6 -0.028659886 -0.003099285 0.016623532 7 1 0.001092054 0.000283517 -0.001002274 8 1 0.001064992 -0.000339280 -0.000973406 9 1 -0.004739613 0.000781861 0.002610393 10 1 -0.000513180 -0.000089144 -0.001120984 11 1 -0.000509320 0.000078209 -0.001131550 12 1 -0.004764398 -0.000775609 0.002610313 13 1 0.000686420 0.000130742 0.002274728 14 1 0.000687795 -0.000139068 0.002273783 15 6 0.033699108 -0.002092049 -0.029000926 16 6 0.033615783 0.002044977 -0.028877047 17 6 0.004841384 0.000018735 0.002422320 18 1 0.000631161 -0.000007880 0.001043093 19 1 -0.000362319 -0.000011855 0.000135834 20 8 0.012861025 -0.000764364 -0.004142416 21 8 0.012987407 0.001078830 -0.003721839 22 1 0.001312334 -0.000389047 -0.001135680 23 1 0.001307849 0.000378359 -0.001132211 ------------------------------------------------------------------- Cartesian Forces: Max 0.033699108 RMS 0.010252690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002101 at pt 45 Maximum DWI gradient std dev = 0.000835235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21784 NET REACTION COORDINATE UP TO THIS POINT = 3.65809 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.072028 -0.700964 -0.671387 2 6 10061000 -2.072645 0.692967 -0.674203 3 6 10061000 -1.317201 1.419085 0.245215 4 6 10061003 -0.760174 0.775682 1.487249 5 6 10061003 -0.759932 -0.776140 1.489916 6 6 10061000 -1.312299 -1.423309 0.248066 7 1 10011000 -2.580152 -1.230004 -1.467127 8 1 10011000 -2.581475 1.218947 -1.471579 9 1 10011000 -1.167707 2.480900 0.090781 10 1 10011000 0.238981 1.179561 1.736971 11 1 10011000 0.238395 -1.179258 1.744428 12 1 10011000 -1.158931 -2.484808 0.095178 13 1 10011000 -1.412942 1.118244 2.316057 14 1 10011000 -1.415969 -1.116009 2.317265 15 6 10061000 0.847362 -0.663020 -1.143021 16 6 10061000 0.855368 0.682140 -1.137364 17 6 10061003 2.337680 -0.006185 0.367571 18 1 10011000 3.413320 -0.012155 0.092672 19 1 10011000 2.251882 -0.009370 1.473050 20 8 10081000 1.698860 -1.162085 -0.184924 21 8 10081000 1.713887 1.162027 -0.176291 22 1 10011000 0.323999 -1.274698 -1.865747 23 1 10011000 0.338147 1.306494 -1.853686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393934 0.000000 3 C 2.429924 1.394013 0.000000 4 C 2.925945 2.530079 1.505621 0.000000 5 C 2.529521 2.926586 2.584345 1.551825 0.000000 6 C 1.394405 2.430500 2.842400 2.583792 1.505367 7 H 1.082255 2.141054 3.397769 4.007922 3.501899 8 H 2.141472 1.082299 2.141454 3.502612 4.008597 9 H 3.394548 2.144952 1.083352 2.241423 3.568217 10 H 3.831100 3.375522 2.168965 1.106250 2.209894 11 H 3.376830 3.833524 3.379186 2.210220 1.106316 12 H 2.145569 3.394860 3.909979 3.567586 2.241437 13 H 3.559316 3.091556 2.094769 1.109223 2.167400 14 H 3.087834 3.557035 3.275645 2.167370 1.109235 15 C 2.957484 3.253449 3.308730 3.401816 3.086834 16 C 3.271048 2.964439 2.678557 3.083394 3.411506 17 C 4.583413 4.585311 3.924859 3.385512 3.383443 18 H 5.580976 5.584005 4.944649 4.470301 4.466766 19 H 4.875768 4.879089 4.035643 3.112714 3.107933 20 O 3.829996 4.231413 3.993003 3.549359 2.999949 21 O 4.248412 3.847825 3.071033 3.006261 3.557038 22 H 2.737994 3.321956 3.795546 4.077018 3.561452 23 H 3.352113 2.753092 2.675489 3.556672 4.089354 6 7 8 9 10 6 C 0.000000 7 H 2.141660 0.000000 8 H 3.398457 2.448956 0.000000 9 H 3.910051 4.265313 2.456061 0.000000 10 H 3.376128 4.900996 4.272156 2.526301 0.000000 11 H 2.168712 4.273274 4.903647 4.255400 2.358831 12 H 1.083363 2.456664 4.265696 4.965718 4.251734 13 H 3.278141 4.603165 3.965072 2.620844 1.751556 14 H 2.094461 3.961053 4.600627 4.237526 2.888813 15 C 2.679047 3.489178 3.925134 3.932811 3.472692 16 C 3.324321 3.945610 3.494532 2.972660 2.981470 17 C 3.917253 5.389705 5.392728 4.306964 2.772325 18 H 4.934266 6.311722 6.316650 5.215471 3.768334 19 H 4.025320 5.786462 5.791455 4.450360 2.352655 20 O 3.053325 4.467505 5.064194 4.643765 3.362771 21 O 4.002730 5.082012 4.486775 3.180304 2.415829 22 H 2.677268 2.931721 3.849080 4.489734 4.360068 23 H 3.820099 3.885836 2.945822 2.725395 3.594268 11 12 13 14 15 11 H 0.000000 12 H 2.525274 0.000000 13 H 2.886553 4.240143 0.000000 14 H 1.751873 2.622470 2.234256 0.000000 15 C 2.995781 2.979472 4.499677 4.159500 0.000000 16 C 3.485712 3.950458 4.154700 4.508523 1.345196 17 C 2.771071 4.294655 4.373568 4.372973 2.221344 18 H 3.764383 5.198028 5.432683 5.430409 2.921422 19 H 2.344444 4.433957 3.925953 3.923071 3.040355 20 O 2.419845 3.161490 4.597620 3.995651 1.375523 21 O 3.368658 4.650396 3.998846 4.604701 2.239694 22 H 3.612451 2.740196 5.121584 4.533240 1.081846 23 H 4.374396 4.518106 4.526422 5.132473 2.154839 16 17 18 19 20 16 C 0.000000 17 C 2.221682 0.000000 18 H 2.922012 1.110229 0.000000 19 H 3.040181 1.108807 1.803993 0.000000 20 O 2.240488 1.431589 2.082972 2.093672 0.000000 21 O 1.375139 1.431651 2.083056 2.093307 2.324177 22 H 2.154556 3.263701 3.869538 4.057752 2.174417 23 H 1.081874 3.264236 3.870896 4.057222 3.275696 21 22 23 21 O 0.000000 22 H 3.274703 0.000000 23 H 2.174208 2.581259 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990341 1.0072379 0.9601370 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.3385498719 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0773572 ==== Energy= 7.735721795E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004918084 0.000488739 0.001778286 2 6 -0.005019085 -0.000777095 0.002061202 3 6 -0.024960140 0.001988814 0.014902622 4 6 -0.012066315 0.000646453 0.009684593 5 6 -0.012094822 -0.000602748 0.009595528 6 6 -0.025149217 -0.001915652 0.014799469 7 1 0.000863049 0.000201688 -0.000768698 8 1 0.000838980 -0.000240178 -0.000740219 9 1 -0.004303701 0.000617978 0.002454909 10 1 -0.000506850 -0.000170683 -0.001024688 11 1 -0.000504046 0.000162145 -0.001035896 12 1 -0.004327142 -0.000618841 0.002458789 13 1 0.000537707 0.000192171 0.001993096 14 1 0.000539391 -0.000196287 0.001993816 15 6 0.029471058 -0.002034626 -0.025322605 16 6 0.029414212 0.001996336 -0.025191782 17 6 0.004596954 0.000025895 0.002377952 18 1 0.000614014 -0.000004963 0.001063192 19 1 -0.000426334 -0.000006979 0.000131365 20 8 0.012395708 -0.000567536 -0.004753600 21 8 0.012469433 0.000823033 -0.004399872 22 1 0.001268546 -0.000403891 -0.001032621 23 1 0.001266682 0.000396227 -0.001024839 ------------------------------------------------------------------- Cartesian Forces: Max 0.029471058 RMS 0.009095639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001723 at pt 45 Maximum DWI gradient std dev = 0.000856129 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 = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 3.87594 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.074021 -0.700737 -0.670689 2 6 10061000 -2.074685 0.692630 -0.673386 3 6 10061000 -1.327530 1.419735 0.251426 4 6 10061003 -0.765382 0.775896 1.491360 5 6 10061003 -0.765153 -0.776335 1.493990 6 6 10061000 -1.322706 -1.423941 0.254238 7 1 10011000 -2.576206 -1.229137 -1.470661 8 1 10011000 -2.577649 1.217914 -1.474966 9 1 10011000 -1.189167 2.483877 0.103200 10 1 10011000 0.236372 1.178540 1.731894 11 1 10011000 0.235799 -1.178276 1.739294 12 1 10011000 -1.180511 -2.487805 0.107624 13 1 10011000 -1.410541 1.119340 2.325902 14 1 10011000 -1.413559 -1.117118 2.327119 15 6 10061000 0.859526 -0.663872 -1.153438 16 6 10061000 0.867510 0.682977 -1.147725 17 6 10061003 2.339635 -0.006172 0.368587 18 1 10011000 3.416491 -0.012175 0.098278 19 1 10011000 2.249498 -0.009396 1.473711 20 8 10081000 1.702893 -1.162243 -0.186583 21 8 10081000 1.717937 1.162262 -0.177843 22 1 10011000 0.330506 -1.276748 -1.870949 23 1 10011000 0.344649 1.308511 -1.858840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393370 0.000000 3 C 2.429803 1.393628 0.000000 4 C 2.927019 2.531271 1.505980 0.000000 5 C 2.530748 2.927500 2.585141 1.552234 0.000000 6 C 1.393911 2.430192 2.843681 2.584640 1.505737 7 H 1.082290 2.140177 3.397248 4.009091 3.503441 8 H 2.140496 1.082324 2.141018 3.504109 4.009597 9 H 3.394648 2.143780 1.083288 2.241379 3.569743 10 H 3.826487 3.370826 2.166968 1.106115 2.209341 11 H 3.372140 3.828792 3.377485 2.209666 1.106181 12 H 2.144235 3.394803 3.912947 3.569146 2.241352 13 H 3.568255 3.101435 2.097756 1.109343 2.168452 14 H 3.097811 3.565853 3.278951 2.168439 1.109353 15 C 2.973231 3.268048 3.331407 3.421727 3.108232 16 C 3.285550 2.980202 2.705298 3.104794 3.431303 17 C 4.587251 4.589145 3.936373 3.393137 3.391076 18 H 5.586694 5.589743 4.957777 4.477700 4.474159 19 H 4.875369 4.878670 4.041227 3.115525 3.110744 20 O 3.835678 4.236464 4.005237 3.558688 3.010731 21 O 4.253541 3.853583 3.086330 3.017017 3.566360 22 H 2.748484 3.331298 3.811112 4.088941 3.574031 23 H 3.361361 2.763655 2.694768 3.569271 4.101185 6 7 8 9 10 6 C 0.000000 7 H 2.141142 0.000000 8 H 3.397709 2.447056 0.000000 9 H 3.913014 4.264667 2.453803 0.000000 10 H 3.374477 4.895290 4.266640 2.527590 0.000000 11 H 2.166721 4.267759 4.897824 4.256606 2.356828 12 H 1.083292 2.454220 4.264849 4.971691 4.252986 13 H 3.281430 4.613893 3.977242 2.617513 1.751762 14 H 2.097434 3.973340 4.611218 4.238317 2.889050 15 C 2.705807 3.496342 3.931752 3.960379 3.479647 16 C 3.346886 3.952170 3.501767 3.006322 2.989335 17 C 3.928852 5.389245 5.392286 4.327033 2.772339 18 H 4.947463 6.313080 6.318064 5.238548 3.768244 19 H 4.030966 5.783123 5.788120 4.463084 2.351707 20 O 3.068722 4.468111 5.064397 4.662850 3.363109 21 O 4.015053 5.082306 4.487504 3.205761 2.417105 22 H 2.696515 2.934531 3.851949 4.510983 4.360937 23 H 3.835553 3.888668 2.948796 2.753848 3.594717 11 12 13 14 15 11 H 0.000000 12 H 2.526488 0.000000 13 H 2.886794 4.240891 0.000000 14 H 1.752044 2.619016 2.236460 0.000000 15 C 3.003589 3.013098 4.520935 4.181701 0.000000 16 C 3.492592 3.977957 4.176843 4.529697 1.346884 17 C 2.771063 4.314861 4.377405 4.376815 2.222578 18 H 3.764243 5.221231 5.435335 5.433048 2.920544 19 H 2.343459 4.446758 3.923793 3.920884 3.043399 20 O 2.421079 3.187112 4.605613 4.004123 1.376391 21 O 3.369016 4.669634 4.007238 4.612664 2.241299 22 H 3.612827 2.768498 5.136734 4.548738 1.081804 23 H 4.375218 4.539285 4.541866 5.147546 2.157078 16 17 18 19 20 16 C 0.000000 17 C 2.222898 0.000000 18 H 2.921140 1.110280 0.000000 19 H 3.043221 1.108799 1.803801 0.000000 20 O 2.241984 1.431836 2.083320 2.093899 0.000000 21 O 1.376086 1.431898 2.083418 2.093554 2.324570 22 H 2.156837 3.265958 3.873022 4.058997 2.175694 23 H 1.081833 3.266464 3.874369 4.058476 3.278094 21 22 23 21 O 0.000000 22 H 3.277246 0.000000 23 H 2.175560 2.585326 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927317 1.0007943 0.9556302 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.1785358480 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0726066 ==== Energy= 7.260661472E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004152489 0.000517132 0.001397053 2 6 -0.004260348 -0.000730900 0.001649403 3 6 -0.022040456 0.001098072 0.013340753 4 6 -0.011527775 0.000354831 0.008987693 5 6 -0.011559118 -0.000313208 0.008910344 6 6 -0.022206893 -0.001083585 0.013267723 7 1 0.000654314 0.000138978 -0.000571830 8 1 0.000632528 -0.000164315 -0.000544650 9 1 -0.003878294 0.000477249 0.002275611 10 1 -0.000509372 -0.000219665 -0.000910268 11 1 -0.000507272 0.000213214 -0.000920722 12 1 -0.003900625 -0.000482872 0.002282021 13 1 0.000392293 0.000212060 0.001741424 14 1 0.000394207 -0.000213191 0.001743531 15 6 0.025882410 -0.001793368 -0.022028380 16 6 0.025840879 0.001762869 -0.021902163 17 6 0.004260117 0.000031099 0.002208303 18 1 0.000584888 -0.000002651 0.001068080 19 1 -0.000476968 -0.000003110 0.000114174 20 8 0.011959881 -0.000387750 -0.005255703 21 8 0.011992360 0.000594048 -0.004957476 22 1 0.001213066 -0.000358906 -0.000952218 23 1 0.001212668 0.000353970 -0.000942702 ------------------------------------------------------------------- Cartesian Forces: Max 0.025882410 RMS 0.008104991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001429 at pt 45 Maximum DWI gradient std dev = 0.000884417 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 = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 4.09379 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.075900 -0.700477 -0.670076 2 6 10061000 -2.076618 0.692280 -0.672657 3 6 10061000 -1.337781 1.420100 0.257674 4 6 10061003 -0.770948 0.776008 1.495629 5 6 10061003 -0.770735 -0.776428 1.498224 6 6 10061000 -1.333035 -1.424309 0.260456 7 1 10011000 -2.572921 -1.228481 -1.473567 8 1 10011000 -2.574487 1.217138 -1.477716 9 1 10011000 -1.210758 2.486474 0.116014 10 1 10011000 0.233425 1.177193 1.726907 11 1 10011000 0.232863 -1.176962 1.734251 12 1 10011000 -1.202230 -2.490447 0.120481 13 1 10011000 -1.408681 1.120597 2.335540 14 1 10011000 -1.411688 -1.118375 2.336773 15 6 10061000 0.871517 -0.664682 -1.163578 16 6 10061000 0.879483 0.683774 -1.157805 17 6 10061003 2.341648 -0.006156 0.369621 18 1 10011000 3.419854 -0.012185 0.104539 19 1 10011000 2.246557 -0.009405 1.474331 20 8 10081000 1.707254 -1.162360 -0.188608 21 8 10081000 1.722305 1.162447 -0.179766 22 1 10011000 0.337458 -1.278687 -1.876346 23 1 10011000 0.351602 1.310429 -1.864180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392759 0.000000 3 C 2.429483 1.393239 0.000000 4 C 2.928000 2.532439 1.506216 0.000000 5 C 2.531946 2.928336 2.585583 1.552438 0.000000 6 C 1.393439 2.429725 2.844415 2.585148 1.505989 7 H 1.082319 2.139415 3.396725 4.010138 3.504821 8 H 2.139654 1.082345 2.140610 3.505443 4.010492 9 H 3.394564 2.142626 1.083215 2.241085 3.570805 10 H 3.821538 3.365909 2.164796 1.105985 2.208453 11 H 3.367226 3.823737 3.375194 2.208770 1.106049 12 H 2.142959 3.394609 3.915300 3.570260 2.241032 13 H 3.577041 3.111084 2.100538 1.109457 2.169510 14 H 3.107565 3.574531 3.282069 2.169507 1.109465 15 C 2.988660 3.282354 3.353695 3.441607 3.129643 16 C 3.299745 2.995659 2.731670 3.126203 3.451072 17 C 4.591054 4.592954 3.947777 3.401166 3.399117 18 H 5.592592 5.595669 4.970915 4.485444 4.481904 19 H 4.874392 4.877679 4.046137 3.118119 3.113350 20 O 3.841536 4.241660 4.017525 3.568671 3.022379 21 O 4.258785 3.859509 3.101913 3.028629 3.576330 22 H 2.759295 3.340859 3.826738 4.101287 3.587211 23 H 3.370814 2.774543 2.714463 3.582463 4.113438 6 7 8 9 10 6 C 0.000000 7 H 2.140678 0.000000 8 H 3.397012 2.445623 0.000000 9 H 3.915359 4.264170 2.451723 0.000000 10 H 3.372252 4.889364 4.260936 2.528806 0.000000 11 H 2.164553 4.262062 4.891795 4.257169 2.354166 12 H 1.083214 2.452008 4.264213 4.976930 4.253620 13 H 3.284546 4.624167 3.988653 2.613635 1.752184 14 H 2.100208 3.984881 4.621370 4.238759 2.889284 15 C 2.732207 3.504014 3.938893 3.987858 3.486340 16 C 3.369082 3.959232 3.509520 3.039976 2.997068 17 C 3.940352 5.389287 5.392355 4.347080 2.772570 18 H 4.960682 6.315311 6.320356 5.261749 3.768293 19 H 4.035954 5.779586 5.784588 4.475205 2.350428 20 O 3.084418 4.469384 5.065286 4.682048 3.363759 21 O 4.027432 5.083250 4.488885 3.231623 2.419170 22 H 2.716188 2.938548 3.855837 4.532429 4.361835 23 H 3.851087 3.892490 2.952974 2.783024 3.595501 11 12 13 14 15 11 H 0.000000 12 H 2.527644 0.000000 13 H 2.887038 4.241314 0.000000 14 H 1.752430 2.615034 2.238974 0.000000 15 C 3.011266 3.046744 4.542064 4.203727 0.000000 16 C 3.499206 4.005399 4.198806 4.550745 1.348492 17 C 2.771278 4.335071 4.381710 4.381125 2.223880 18 H 3.764251 5.244587 5.438319 5.436021 2.920256 19 H 2.342160 4.458992 3.921651 3.918721 3.046094 20 O 2.423103 3.213168 4.614354 4.013388 1.377210 21 O 3.369679 4.688996 4.016415 4.621367 2.242795 22 H 3.613544 2.797556 5.152237 4.564601 1.081785 23 H 4.376062 4.560694 4.557662 5.162973 2.159217 16 17 18 19 20 16 C 0.000000 17 C 2.224176 0.000000 18 H 2.920849 1.110330 0.000000 19 H 3.045903 1.108800 1.803598 0.000000 20 O 2.243381 1.432090 2.083707 2.094163 0.000000 21 O 1.376967 1.432147 2.083810 2.093828 2.324873 22 H 2.159015 3.268100 3.876738 4.059898 2.176771 23 H 1.081814 3.268569 3.878058 4.059368 3.280247 21 22 23 21 O 0.000000 22 H 3.279531 0.000000 23 H 2.176689 2.589183 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7867218 0.9943052 0.9510922 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.0207429223 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0683676 ==== Energy= 6.836757310E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003475704 0.000513133 0.001092162 2 6 -0.003588074 -0.000667983 0.001315239 3 6 -0.019577706 0.000504958 0.012002621 4 6 -0.010973108 0.000126821 0.008318476 5 6 -0.011004649 -0.000092280 0.008255122 6 6 -0.019725675 -0.000529265 0.011953065 7 1 0.000475862 0.000092491 -0.000412768 8 1 0.000455854 -0.000108259 -0.000387466 9 1 -0.003470456 0.000360569 0.002082707 10 1 -0.000515865 -0.000241668 -0.000787423 11 1 -0.000514276 0.000236730 -0.000796344 12 1 -0.003491810 -0.000368925 0.002090393 13 1 0.000255995 0.000204945 0.001519094 14 1 0.000258004 -0.000204209 0.001522281 15 6 0.022801024 -0.001471043 -0.019100388 16 6 0.022767729 0.001447472 -0.018985895 17 6 0.003892381 0.000034260 0.001966788 18 1 0.000548765 -0.000000960 0.001056638 19 1 -0.000517672 -0.000000222 0.000089376 20 8 0.011545736 -0.000240345 -0.005642522 21 8 0.011546222 0.000406652 -0.005390482 22 1 0.001153557 -0.000289480 -0.000885067 23 1 0.001153867 0.000286608 -0.000875607 ------------------------------------------------------------------- Cartesian Forces: Max 0.022801024 RMS 0.007251875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001199 at pt 45 Maximum DWI gradient std dev = 0.000916964 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 = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 4.31163 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.077652 -0.700196 -0.669540 2 6 10061000 -2.078433 0.691927 -0.672005 3 6 10061000 -1.347986 1.420248 0.263968 4 6 10061003 -0.776860 0.776025 1.500039 5 6 10061003 -0.776664 -0.776428 1.502603 6 6 10061000 -1.343317 -1.424477 0.266728 7 1 10011000 -2.570301 -1.228003 -1.475882 8 1 10011000 -2.571993 1.216580 -1.479871 9 1 10011000 -1.232280 2.488701 0.129045 10 1 10011000 0.230090 1.175614 1.722146 11 1 10011000 0.229538 -1.175412 1.729438 12 1 10011000 -1.223888 -2.492736 0.133564 13 1 10011000 -1.407455 1.121899 2.344939 14 1 10011000 -1.410450 -1.119669 2.346197 15 6 10061000 0.883335 -0.665405 -1.173390 16 6 10061000 0.891285 0.684485 -1.167559 17 6 10061003 2.343697 -0.006136 0.370632 18 1 10011000 3.423372 -0.012188 0.111409 19 1 10011000 2.243036 -0.009399 1.474854 20 8 10081000 1.711960 -1.162437 -0.191006 21 8 10081000 1.727005 1.162587 -0.182068 22 1 10011000 0.344836 -1.280375 -1.881959 23 1 10011000 0.358983 1.312102 -1.869734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392125 0.000000 3 C 2.429019 1.392856 0.000000 4 C 2.928884 2.533562 1.506347 0.000000 5 C 2.533099 2.929094 2.585733 1.552456 0.000000 6 C 1.392992 2.429152 2.844730 2.585370 1.506138 7 H 1.082345 2.138757 3.396227 4.011068 3.506056 8 H 2.138934 1.082364 2.140245 3.506631 4.011290 9 H 3.394327 2.141507 1.083136 2.240601 3.571459 10 H 3.816346 3.360832 2.162512 1.105871 2.207311 11 H 3.362150 3.818456 3.372482 2.207616 1.105931 12 H 2.141749 3.394299 3.917123 3.570979 2.240533 13 H 3.585565 3.120423 2.103091 1.109565 2.170501 14 H 3.117015 3.582962 3.284929 2.170501 1.109571 15 C 3.003751 3.296332 3.375610 3.461386 3.151010 16 C 3.313600 3.010789 2.757707 3.147565 3.470747 17 C 4.594779 4.596695 3.959100 3.409576 3.407545 18 H 5.598615 5.601729 4.984075 4.493497 4.489965 19 H 4.872778 4.876059 4.050380 3.120464 3.115717 20 O 3.847573 4.247010 4.029954 3.579314 3.034891 21 O 4.264153 3.865607 3.117837 3.041094 3.586956 22 H 2.770381 3.350551 3.842397 4.113988 3.600971 23 H 3.380385 2.785708 2.734616 3.596233 4.126053 6 7 8 9 10 6 C 0.000000 7 H 2.140275 0.000000 8 H 3.396385 2.444587 0.000000 9 H 3.917173 4.263798 2.449844 0.000000 10 H 3.369618 4.883333 4.255146 2.529960 0.000000 11 H 2.162274 4.256282 4.885680 4.257217 2.351037 12 H 1.083132 2.450040 4.263753 4.981446 4.253756 13 H 3.287416 4.633888 3.999286 2.609411 1.752801 14 H 2.102761 3.995657 4.630987 4.238849 2.889486 15 C 2.758281 3.512211 3.946530 4.015040 3.492880 16 C 3.390921 3.966768 3.517806 3.073418 3.004793 17 C 3.951779 5.389800 5.392903 4.366942 2.773167 18 H 4.973933 6.318371 6.323483 5.284869 3.768606 19 H 4.040290 5.775816 5.780824 4.486594 2.348906 20 O 3.100468 4.471349 5.066868 4.701253 3.364902 21 O 4.039950 5.084851 4.490946 3.257720 2.422180 22 H 2.736327 2.943750 3.860615 4.553829 4.362869 23 H 3.866673 3.897173 2.958334 2.812760 3.596783 11 12 13 14 15 11 H 0.000000 12 H 2.528755 0.000000 13 H 2.887252 4.241399 0.000000 14 H 1.753013 2.610720 2.241570 0.000000 15 C 3.018936 3.080205 4.562983 4.225553 0.000000 16 C 3.505669 4.032569 4.220566 4.571589 1.349926 17 C 2.771864 4.355116 4.386512 4.385935 2.225150 18 H 3.764530 5.267887 5.441663 5.439358 2.920477 19 H 2.340635 4.470523 3.919562 3.916617 3.048331 20 O 2.426077 3.239482 4.623846 4.023514 1.377947 21 O 3.370831 4.708373 4.026445 4.630813 2.244115 22 H 3.614762 2.827198 5.167989 4.580847 1.081776 23 H 4.377045 4.582083 4.573833 5.178656 2.161105 16 17 18 19 20 16 C 0.000000 17 C 2.225418 0.000000 18 H 2.921057 1.110374 0.000000 19 H 3.048122 1.108806 1.803381 0.000000 20 O 2.244612 1.432327 2.084097 2.094428 0.000000 21 O 1.377753 1.432375 2.084198 2.094093 2.325089 22 H 2.160937 3.270060 3.880618 4.060386 2.177673 23 H 1.081804 3.270486 3.881900 4.059839 3.282075 21 22 23 21 O 0.000000 22 H 3.281476 0.000000 23 H 2.177626 2.592544 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7810092 0.9877806 0.9465177 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.8654505619 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0645746 ==== Energy= 6.457462529E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002894433 0.000483293 0.000861908 2 6 -0.003008407 -0.000592757 0.001057600 3 6 -0.017484238 0.000139492 0.010834015 4 6 -0.010411200 -0.000035400 0.007682132 5 6 -0.010441606 0.000059793 0.007633385 6 6 -0.017616810 -0.000186477 0.010802762 7 1 0.000333286 0.000059266 -0.000290052 8 1 0.000314740 -0.000068364 -0.000266948 9 1 -0.003086424 0.000267196 0.001884832 10 1 -0.000522308 -0.000243408 -0.000664568 11 1 -0.000521151 0.000239330 -0.000671662 12 1 -0.003106766 -0.000276699 0.001892844 13 1 0.000133107 0.000183162 0.001324357 14 1 0.000135039 -0.000181473 0.001328311 15 6 0.020127679 -0.001141927 -0.016520910 16 6 0.020098629 0.001124399 -0.016421725 17 6 0.003535435 0.000035642 0.001692762 18 1 0.000509726 0.000000181 0.001030984 19 1 -0.000548217 0.000001801 0.000060919 20 8 0.011145247 -0.000131559 -0.005911002 21 8 0.011121238 0.000266004 -0.005697581 22 1 0.001093418 -0.000217666 -0.000825344 23 1 0.001094013 0.000216170 -0.000817018 ------------------------------------------------------------------- Cartesian Forces: Max 0.020127679 RMS 0.006513365 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= -0.0000028608 Current lowest Hessian eigenvalue = 0.0000195323 Pt 78 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001014 at pt 45 Maximum DWI gradient std dev = 0.000948538 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 = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 4.52948 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.079278 -0.699907 -0.669064 2 6 10061000 -2.080128 0.691582 -0.671416 3 6 10061000 -1.358169 1.420243 0.270307 4 6 10061003 -0.783103 0.775964 1.504574 5 6 10061003 -0.782925 -0.776356 1.507112 6 6 10061000 -1.353577 -1.424504 0.273053 7 1 10011000 -2.568283 -1.227670 -1.477678 8 1 10011000 -2.570106 1.216197 -1.481507 9 1 10011000 -1.253555 2.490585 0.142121 10 1 10011000 0.226337 1.173895 1.717718 11 1 10011000 0.225792 -1.173722 1.724965 12 1 10011000 -1.245307 -2.494695 0.146699 13 1 10011000 -1.406928 1.123163 2.354078 14 1 10011000 -1.409910 -1.120920 2.355367 15 6 10061000 0.894972 -0.666018 -1.182843 16 6 10061000 0.902904 0.685088 -1.176955 17 6 10061003 2.345770 -0.006114 0.371586 18 1 10011000 3.427013 -0.012184 0.118832 19 1 10011000 2.238929 -0.009381 1.475233 20 8 10081000 1.717020 -1.162481 -0.193776 21 8 10081000 1.732050 1.162687 -0.184747 22 1 10011000 0.352621 -1.281751 -1.887792 23 1 10011000 0.366774 1.313472 -1.875511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391491 0.000000 3 C 2.428467 1.392485 0.000000 4 C 2.929670 2.534625 1.506390 0.000000 5 C 2.534190 2.929772 2.585660 1.552322 0.000000 6 C 1.392575 2.428522 2.844752 2.585372 1.506202 7 H 1.082366 2.138196 3.395773 4.011888 3.507159 8 H 2.138325 1.082380 2.139925 3.507686 4.011998 9 H 3.393977 2.140439 1.083055 2.239984 3.571778 10 H 3.811000 3.355647 2.160172 1.105779 2.206001 11 H 3.356966 3.813039 3.369513 2.206290 1.105834 12 H 2.140617 3.393906 3.918514 3.571367 2.239913 13 H 3.593748 3.129389 2.105406 1.109668 2.171383 14 H 3.126098 3.591068 3.287501 2.171383 1.109671 15 C 3.018489 3.309963 3.397171 3.481013 3.172282 16 C 3.327096 3.025573 2.783427 3.168829 3.490280 17 C 4.598407 4.600348 3.970379 3.418355 3.416346 18 H 5.604729 5.607886 4.997275 4.501837 4.498318 19 H 4.870497 4.873777 4.053983 3.122547 3.117830 20 O 3.853796 4.252531 4.042601 3.590623 3.048252 21 O 4.269665 3.871884 3.134144 3.054399 3.598246 22 H 2.781721 3.360340 3.858104 4.127009 3.615282 23 H 3.390041 2.797128 2.755243 3.610555 4.139001 6 7 8 9 10 6 C 0.000000 7 H 2.139933 0.000000 8 H 3.395840 2.443871 0.000000 9 H 3.918555 4.263529 2.448171 0.000000 10 H 3.366729 4.877291 4.249344 2.531059 0.000000 11 H 2.159942 4.250493 4.879572 4.256878 2.347628 12 H 1.083049 2.448310 4.263434 4.985289 4.253514 13 H 3.290004 4.643007 4.009158 2.605018 1.753591 14 H 2.105082 4.005678 4.640018 4.238617 2.889650 15 C 2.784045 3.520868 3.954579 4.041762 3.499372 16 C 3.412420 3.974697 3.526560 3.106460 3.012608 17 C 3.963169 5.390723 5.393870 4.386490 2.774254 18 H 4.987232 6.322170 6.327357 5.307741 3.769290 19 H 4.043997 5.771758 5.776778 4.497161 2.347225 20 O 3.116914 4.473977 5.069103 4.720385 3.366689 21 O 4.052682 5.087076 4.493662 3.283899 2.426246 22 H 2.756944 2.950051 3.866155 4.575027 4.364155 23 H 3.882325 3.902593 2.964788 2.842869 3.598680 11 12 13 14 15 11 H 0.000000 12 H 2.529827 0.000000 13 H 2.887428 4.241172 0.000000 14 H 1.753771 2.606255 2.244086 0.000000 15 C 3.026700 3.113283 4.583636 4.247157 0.000000 16 C 3.512093 4.059297 4.242102 4.592175 1.351143 17 C 2.772950 4.374864 4.391842 4.391276 2.226328 18 H 3.765190 5.290956 5.445395 5.443089 2.921145 19 H 2.338969 4.481259 3.917562 3.914611 3.050042 20 O 2.430114 3.265899 4.634089 4.034544 1.378583 21 O 3.372628 4.727679 4.037372 4.641007 2.245230 22 H 3.616597 2.857230 5.183926 4.597475 1.081769 23 H 4.378292 4.603289 4.590387 5.194535 2.162675 16 17 18 19 20 16 C 0.000000 17 C 2.226568 0.000000 18 H 2.921709 1.110410 0.000000 19 H 3.049812 1.108810 1.803157 0.000000 20 O 2.245649 1.432531 2.084463 2.094664 0.000000 21 O 1.378427 1.432569 2.084558 2.094326 2.325234 22 H 2.162535 3.271801 3.884614 4.060420 2.178416 23 H 1.081795 3.272182 3.885850 4.059850 3.283556 21 22 23 21 O 0.000000 22 H 3.283057 0.000000 23 H 2.178393 2.595291 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7755827 0.9812296 0.9418981 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.7126116510 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0611717 ==== Energy= 6.117171599E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002409400 0.000435747 0.000699071 2 6 -0.002521963 -0.000511018 0.000869469 3 6 -0.015688672 -0.000060347 0.009797540 4 6 -0.009850260 -0.000136883 0.007081511 5 6 -0.009879209 0.000149795 0.007046661 6 6 -0.015808042 0.000002720 0.009780423 7 1 0.000227630 0.000036549 -0.000200197 8 1 0.000210384 -0.000041185 -0.000179426 9 1 -0.002730858 0.000194998 0.001689105 10 1 -0.000525930 -0.000231574 -0.000548208 11 1 -0.000525198 0.000227768 -0.000553501 12 1 -0.002750027 -0.000204530 0.001696801 13 1 0.000026456 0.000155811 0.001154983 14 1 0.000028118 -0.000153834 0.001159405 15 6 0.017789543 -0.000849924 -0.014268949 16 6 0.017762841 0.000837498 -0.014186102 17 6 0.003214255 0.000035689 0.001413144 18 1 0.000470676 0.000000891 0.000994151 19 1 -0.000567192 0.000003126 0.000031670 20 8 0.010750644 -0.000060998 -0.006062912 21 8 0.010708261 0.000170380 -0.005881942 22 1 0.001033624 -0.000155046 -0.000769687 23 1 0.001034319 0.000154368 -0.000763011 ------------------------------------------------------------------- Cartesian Forces: Max 0.017789543 RMS 0.005870736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000863 at pt 45 Maximum DWI gradient std dev = 0.000974245 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 = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 4.74733 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.080786 -0.699622 -0.668626 2 6 10061000 -2.081712 0.691255 -0.670869 3 6 10061000 -1.368347 1.420144 0.276684 4 6 10061003 -0.789661 0.775845 1.509217 5 6 10061003 -0.789503 -0.776232 1.511736 6 6 10061000 -1.363833 -1.424446 0.279422 7 1 10011000 -2.566752 -1.227447 -1.479055 8 1 10011000 -2.568711 1.215949 -1.482723 9 1 10011000 -1.274436 2.492167 0.155093 10 1 10011000 0.222151 1.172114 1.713698 11 1 10011000 0.221611 -1.171973 1.720910 12 1 10011000 -1.266338 -2.496356 0.159732 13 1 10011000 -1.407135 1.124343 2.362946 14 1 10011000 -1.410106 -1.122084 2.364273 15 6 10061000 0.906409 -0.666519 -1.191916 16 6 10061000 0.914323 0.685582 -1.185978 17 6 10061003 2.347870 -0.006090 0.372459 18 1 10011000 3.430761 -0.012175 0.126744 19 1 10011000 2.234259 -0.009352 1.475431 20 8 10081000 1.722441 -1.162503 -0.196905 21 8 10081000 1.737446 1.162760 -0.187790 22 1 10011000 0.360793 -1.282819 -1.893829 23 1 10011000 0.374952 1.314535 -1.881501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390879 0.000000 3 C 2.427878 1.392131 0.000000 4 C 2.930360 2.535612 1.506365 0.000000 5 C 2.535205 2.930374 2.585436 1.552079 0.000000 6 C 1.392188 2.427879 2.844595 2.585217 1.506199 7 H 1.082385 2.137720 3.395370 4.012606 3.508140 8 H 2.137811 1.082395 2.139646 3.508621 4.012625 9 H 3.393557 2.139438 1.082976 2.239290 3.571844 10 H 3.805573 3.350399 2.157825 1.105715 2.204606 11 H 3.351720 3.807561 3.366426 2.204876 1.105764 12 H 2.139569 3.393464 3.919574 3.571503 2.239222 13 H 3.601539 3.137938 2.107485 1.109765 2.172145 14 H 3.134767 3.598797 3.289786 2.172143 1.109767 15 C 3.032864 3.323237 3.418400 3.500455 3.193413 16 C 3.340228 3.039999 2.808833 3.189951 3.509641 17 C 4.601939 4.603914 3.981656 3.427498 3.425519 18 H 5.610914 5.614122 5.010535 4.510451 4.506952 19 H 4.867552 4.870838 4.056996 3.124383 3.119705 20 O 3.860222 4.258244 4.055530 3.602597 3.062437 21 O 4.275344 3.878357 3.150862 3.068518 3.610200 22 H 2.793304 3.370227 3.873895 4.140334 3.630108 23 H 3.399786 2.808791 2.776330 3.625394 4.152267 6 7 8 9 10 6 C 0.000000 7 H 2.139642 0.000000 8 H 3.395375 2.443400 0.000000 9 H 3.919605 4.263338 2.446696 0.000000 10 H 3.363721 4.871299 4.243577 2.532106 0.000000 11 H 2.157605 4.244740 4.873534 4.256273 2.344099 12 H 1.082969 2.446800 4.263220 4.988532 4.253009 13 H 3.292305 4.651516 4.018311 2.600609 1.754531 14 H 2.107171 4.014985 4.648456 4.238124 2.889785 15 C 2.809500 3.529864 3.962917 4.067901 3.505905 16 C 3.433600 3.982896 3.535658 3.138931 3.020585 17 C 3.974560 5.391969 5.395169 4.405637 2.775926 18 H 5.000595 6.326583 6.331852 5.330236 3.770430 19 H 4.047122 5.767361 5.772396 4.506865 2.345466 20 O 3.133782 4.477199 5.071918 4.739387 3.369230 21 O 4.065692 5.089850 4.496962 3.310034 2.431432 22 H 2.778023 2.957301 3.872318 4.595930 4.365795 23 H 3.898074 3.908614 2.972187 2.873154 3.601261 11 12 13 14 15 11 H 0.000000 12 H 2.530861 0.000000 13 H 2.887575 4.240688 0.000000 14 H 1.754681 2.601787 2.246429 0.000000 15 C 3.034631 3.145805 4.603989 4.268520 0.000000 16 C 3.518573 4.085456 4.263395 4.612473 1.352137 17 C 2.774632 4.394221 4.397724 4.397175 2.227385 18 H 3.766317 5.313661 5.449543 5.447241 2.922223 19 H 2.337243 4.491151 3.915699 3.912750 3.051195 20 O 2.435281 3.292287 4.645078 4.046495 1.379114 21 O 3.375184 4.746854 4.049212 4.651948 2.246141 22 H 3.619115 2.887446 5.200013 4.614472 1.081760 23 H 4.379909 4.624214 4.607314 5.210580 2.163920 16 17 18 19 20 16 C 0.000000 17 C 2.227598 0.000000 18 H 2.922767 1.110435 0.000000 19 H 3.050944 1.108812 1.802936 0.000000 20 O 2.246495 1.432700 2.084793 2.094856 0.000000 21 O 1.378988 1.432727 2.084879 2.094510 2.325329 22 H 2.163804 3.273312 3.888696 4.059988 2.179016 23 H 1.081783 3.273651 3.889881 4.059395 3.284708 21 22 23 21 O 0.000000 22 H 3.284295 0.000000 23 H 2.179009 2.597422 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7704209 0.9746602 0.9372238 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.5619604600 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0581108 ==== Energy= 5.811076626E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002015701 0.000378547 0.000592725 2 6 -0.002124054 -0.000428551 0.000739940 3 6 -0.014133770 -0.000147317 0.008867651 4 6 -0.009297223 -0.000188185 0.006517927 5 6 -0.009325045 0.000189698 0.006495368 6 6 -0.014241492 0.000087243 0.008861167 7 1 0.000156014 0.000021858 -0.000138289 8 1 0.000140024 -0.000023623 -0.000119862 9 1 -0.002406522 0.000140908 0.001501094 10 1 -0.000525244 -0.000211987 -0.000442647 11 1 -0.000524962 0.000208021 -0.000446334 12 1 -0.002424305 -0.000149778 0.001508086 13 1 -0.000062577 0.000128689 0.001008538 14 1 -0.000061375 -0.000126845 0.001013157 15 6 0.015733966 -0.000613657 -0.012318739 16 6 0.015708963 0.000605357 -0.012251600 17 6 0.002940887 0.000034872 0.001144569 18 1 0.000433390 0.000001302 0.000948823 19 1 -0.000573523 0.000003926 0.000003564 20 8 0.010354679 -0.000023456 -0.006105510 21 8 0.010298951 0.000113238 -0.005951918 22 1 0.000974089 -0.000105895 -0.000716307 23 1 0.000974831 0.000105634 -0.000711401 ------------------------------------------------------------------- Cartesian Forces: Max 0.015733966 RMS 0.005308444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000738 at pt 45 Maximum DWI gradient std dev = 0.000991420 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 4.96518 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.082192 -0.699350 -0.668205 2 6 10061000 -2.083198 0.690953 -0.670344 3 6 10061000 -1.378531 1.420000 0.283087 4 6 10061003 -0.796518 0.775690 1.513954 5 6 10061003 -0.796381 -0.776080 1.516459 6 6 10061000 -1.374095 -1.424347 0.285823 7 1 10011000 -2.565564 -1.227303 -1.480124 8 1 10011000 -2.567661 1.215797 -1.483635 9 1 10011000 -1.294810 2.493491 0.167833 10 1 10011000 0.217535 1.170333 1.710131 11 1 10011000 0.216995 -1.170229 1.717317 12 1 10011000 -1.286865 -2.497761 0.172531 13 1 10011000 -1.408084 1.125416 2.371545 14 1 10011000 -1.411048 -1.123142 2.372914 15 6 10061000 0.917630 -0.666917 -1.200604 16 6 10061000 0.925526 0.685975 -1.194620 17 6 10061003 2.350011 -0.006064 0.373230 18 1 10011000 3.434606 -0.012162 0.135075 19 1 10011000 2.229081 -0.009315 1.475420 20 8 10081000 1.728225 -1.162513 -0.200370 21 8 10081000 1.743195 1.162816 -0.191175 22 1 10011000 0.369320 -1.283613 -1.900046 23 1 10011000 0.383487 1.315328 -1.887680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390305 0.000000 3 C 2.427291 1.391796 0.000000 4 C 2.930959 2.536510 1.506290 0.000000 5 C 2.536131 2.930903 2.585126 1.551771 0.000000 6 C 1.391830 2.427256 2.844352 2.584968 1.506144 7 H 1.082402 2.137317 3.395022 4.013228 3.509006 8 H 2.137381 1.082408 2.139401 3.509442 4.013175 9 H 3.393106 2.138514 1.082901 2.238566 3.571739 10 H 3.800124 3.345122 2.155509 1.105682 2.203192 11 H 3.346447 3.802080 3.363333 2.203444 1.105725 12 H 2.138612 3.393004 3.920392 3.571461 2.238505 13 H 3.608916 3.146049 2.109339 1.109858 2.172795 14 H 3.142999 3.606127 3.291810 2.172791 1.109857 15 C 3.046873 3.336159 3.439320 3.519693 3.214371 16 C 3.353000 3.054065 2.833918 3.210897 3.528813 17 C 4.605395 4.607410 3.992970 3.437009 3.435066 18 H 5.617166 5.620430 5.023872 4.519340 4.515865 19 H 4.863986 4.867282 4.059491 3.126015 3.121383 20 O 3.866868 4.264171 4.068789 3.615227 3.077413 21 O 4.281216 3.885041 3.168003 3.083419 3.622813 22 H 2.805122 3.380225 3.889804 4.153950 3.645402 23 H 3.409637 2.820689 2.797837 3.640705 4.165842 6 7 8 9 10 6 C 0.000000 7 H 2.139390 0.000000 8 H 3.394988 2.443104 0.000000 9 H 3.920416 4.263201 2.445403 0.000000 10 H 3.360700 4.865390 4.237868 2.533105 0.000000 11 H 2.155300 4.239047 4.867600 4.255503 2.340573 12 H 1.082895 2.445485 4.263078 4.991260 4.252334 13 H 3.294340 4.659441 4.026810 2.596306 1.755598 14 H 2.109038 4.023637 4.656325 4.237444 2.889912 15 C 2.834637 3.539040 3.971395 4.093372 3.512549 16 C 3.454479 3.991222 3.544939 3.170691 3.028768 17 C 3.985992 5.393442 5.396702 4.424329 2.778249 18 H 5.014040 6.331467 6.336823 5.352266 3.772087 19 H 4.049733 5.762582 5.767638 4.515709 2.343710 20 O 3.151084 4.480914 5.075211 4.758223 3.372591 21 O 4.079024 5.093080 4.500749 3.336024 2.437757 22 H 2.799522 2.965308 3.878957 4.616488 4.367867 23 H 3.913953 3.915096 2.980341 2.903426 3.604554 11 12 13 14 15 11 H 0.000000 12 H 2.531857 0.000000 13 H 2.887712 4.240019 0.000000 14 H 1.755719 2.597438 2.248560 0.000000 15 C 3.042774 3.177622 4.624030 4.289629 0.000000 16 C 3.525180 4.110955 4.284434 4.632471 1.352929 17 C 2.776978 4.413128 4.404178 4.403653 2.228317 18 H 3.767974 5.335905 5.454129 5.451840 2.923681 19 H 2.335536 4.500195 3.914029 3.911093 3.051794 20 O 2.441598 3.318540 4.656801 4.059357 1.379546 21 O 3.378569 4.765854 4.061956 4.663626 2.246871 22 H 3.622343 2.917649 5.216231 4.631808 1.081747 23 H 4.381977 4.644802 4.624586 5.226773 2.164874 16 17 18 19 20 16 C 0.000000 17 C 2.228504 0.000000 18 H 2.924204 1.110451 0.000000 19 H 3.051524 1.108809 1.802726 0.000000 20 O 2.247169 1.432833 2.085082 2.094993 0.000000 21 O 1.379444 1.432850 2.085158 2.094639 2.325396 22 H 2.164779 3.274607 3.892850 4.059103 2.179491 23 H 1.081769 3.274906 3.893983 4.058490 3.285580 21 22 23 21 O 0.000000 22 H 3.285238 0.000000 23 H 2.179495 2.599009 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7654981 0.9680791 0.9324862 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.4131278461 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0553506 ==== Energy= 5.535059355E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001704151 0.000318590 0.000530068 2 6 -0.001805915 -0.000350243 0.000656179 3 6 -0.012774216 -0.000164030 0.008026888 4 6 -0.008757395 -0.000202618 0.005991699 5 6 -0.008784730 0.000193842 0.005979355 6 6 -0.012871420 0.000106500 0.008028006 7 1 0.000112806 0.000012996 -0.000098644 8 1 0.000098102 -0.000012987 -0.000082493 9 1 -0.002114356 0.000101451 0.001324814 10 1 -0.000519812 -0.000189157 -0.000350070 11 1 -0.000520008 0.000184779 -0.000352403 12 1 -0.002130570 -0.000109311 0.001330897 13 1 -0.000133966 0.000104821 0.000882486 14 1 -0.000133392 -0.000103323 0.000887072 15 6 0.013922691 -0.000434588 -0.010640345 16 6 0.013899353 0.000429446 -0.010587354 17 6 0.002718138 0.000033581 0.000895656 18 1 0.000398764 0.000001530 0.000896954 19 1 -0.000567103 0.000004352 -0.000022225 20 8 0.009951155 -0.000010764 -0.006050764 21 8 0.009886207 0.000085239 -0.005920339 22 1 0.000914515 -0.000070091 -0.000664346 23 1 0.000915303 0.000069987 -0.000661094 ------------------------------------------------------------------- Cartesian Forces: Max 0.013922691 RMS 0.004813528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000633 at pt 45 Maximum DWI gradient std dev = 0.001000332 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 5.18304 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.083518 -0.699099 -0.667779 2 6 10061000 -2.084606 0.690680 -0.669820 3 6 10061000 -1.388729 1.419848 0.289499 4 6 10061003 -0.803659 0.775517 1.518769 5 6 10061003 -0.803544 -0.775918 1.521268 6 6 10061000 -1.384371 -1.424240 0.292238 7 1 10011000 -2.564564 -1.227210 -1.480994 8 1 10011000 -2.566802 1.215709 -1.484355 9 1 10011000 -1.314595 2.494602 0.180239 10 1 10011000 0.212501 1.168590 1.707037 11 1 10011000 0.211956 -1.168533 1.714206 12 1 10011000 -1.306802 -2.498949 0.184993 13 1 10011000 -1.409759 1.126383 2.379881 14 1 10011000 -1.412721 -1.124097 2.381296 15 6 10061000 0.928619 -0.667230 -1.208912 16 6 10061000 0.936496 0.686284 -1.202889 17 6 10061003 2.352212 -0.006036 0.373883 18 1 10011000 3.438544 -0.012147 0.143744 19 1 10011000 2.223476 -0.009270 1.475180 20 8 10081000 1.734365 -1.162522 -0.204144 21 8 10081000 1.749292 1.162868 -0.194872 22 1 10011000 0.378160 -1.284186 -1.906409 23 1 10011000 0.392335 1.315900 -1.894018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389781 0.000000 3 C 2.426736 1.391482 0.000000 4 C 2.931471 2.537310 1.506179 0.000000 5 C 2.536959 2.931364 2.584780 1.551437 0.000000 6 C 1.391499 2.426680 2.844093 2.584673 1.506053 7 H 1.082416 2.136976 3.394723 4.013761 3.509762 8 H 2.137019 1.082421 2.139178 3.510156 4.013654 9 H 3.392654 2.137674 1.082834 2.237850 3.571531 10 H 3.794696 3.339842 2.153250 1.105682 2.201810 11 H 3.341171 3.796637 3.360313 2.202044 1.105718 12 H 2.137749 3.392554 3.921046 3.571308 2.237797 13 H 3.615877 3.153717 2.110986 1.109945 2.173353 14 H 3.150786 3.613053 3.293607 2.173348 1.109943 15 C 3.060525 3.348741 3.459946 3.538721 3.235132 16 C 3.365429 3.067774 2.858672 3.231644 3.547789 17 C 4.608807 4.610866 4.004361 3.446899 3.444997 18 H 5.623490 5.626814 5.037302 4.528508 4.525066 19 H 4.859870 4.863181 4.061557 3.127512 3.122935 20 O 3.873752 4.270334 4.082405 3.628496 3.093136 21 O 4.287307 3.891955 3.185566 3.099059 3.636069 22 H 2.817160 3.390349 3.905855 4.167843 3.661110 23 H 3.419610 2.832808 2.819706 3.656437 4.179714 6 7 8 9 10 6 C 0.000000 7 H 2.139165 0.000000 8 H 3.394666 2.442923 0.000000 9 H 3.921063 4.263097 2.444271 0.000000 10 H 3.357741 4.859577 4.232224 2.534057 0.000000 11 H 2.153054 4.233416 4.861779 4.254641 2.337134 12 H 1.082829 2.444340 4.262981 4.993559 4.251558 13 H 3.296146 4.666833 4.034730 2.592201 1.756766 14 H 2.110700 4.031706 4.663673 4.236657 2.890049 15 C 2.859447 3.548230 3.979861 4.118122 3.519348 16 C 3.475074 3.999528 3.554238 3.201634 3.037179 17 C 3.997502 5.395046 5.398371 4.442540 2.781260 18 H 5.027580 6.336675 6.342122 5.373774 3.774304 19 H 4.051919 5.757401 5.762480 4.523737 2.342036 20 O 3.168817 4.485011 5.078873 4.776867 3.376797 21 O 4.092707 5.096660 4.504911 3.361790 2.445203 22 H 2.821379 2.973861 3.885924 4.636675 4.370416 23 H 3.929983 3.921894 2.989039 2.933512 3.608551 11 12 13 14 15 11 H 0.000000 12 H 2.532810 0.000000 13 H 2.887857 4.239241 0.000000 14 H 1.756861 2.593296 2.250482 0.000000 15 C 3.051152 3.208625 4.643758 4.310475 0.000000 16 C 3.531961 4.135736 4.305210 4.652170 1.353550 17 C 2.780029 4.431555 4.411216 4.410724 2.229133 18 H 3.770205 5.357629 5.459175 5.456908 2.925497 19 H 2.333931 4.508430 3.912618 3.909707 3.051870 20 O 2.449047 3.344572 4.669238 4.073098 1.379891 21 O 3.382811 4.784654 4.075572 4.676022 2.247451 22 H 3.626273 2.947662 5.232569 4.649441 1.081731 23 H 4.384544 4.665021 4.642162 5.243103 2.165588 16 17 18 19 20 16 C 0.000000 17 C 2.229299 0.000000 18 H 2.925999 1.110458 0.000000 19 H 3.051585 1.108801 1.802532 0.000000 20 O 2.247704 1.432937 2.085333 2.095077 0.000000 21 O 1.379808 1.432945 2.085399 2.094715 2.325456 22 H 2.165509 3.275710 3.897070 4.057800 2.179862 23 H 1.081751 3.275974 3.898149 4.057173 3.286228 21 22 23 21 O 0.000000 22 H 3.285945 0.000000 23 H 2.179874 2.600153 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7607900 0.9614919 0.9276782 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.2657386943 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0528560 ==== Energy= 5.285598021E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001463070 0.000261044 0.000498166 2 6 -0.001556400 -0.000279599 0.000605232 3 6 -0.011574422 -0.000142799 0.007263069 4 6 -0.008234412 -0.000193464 0.005502475 5 6 -0.008261928 0.000176136 0.005498149 6 6 -0.011661984 0.000090383 0.007269154 7 1 0.000091006 0.000008105 -0.000075470 8 1 0.000077654 -0.000007043 -0.000061474 9 1 -0.001853819 0.000073221 0.001162823 10 1 -0.000509904 -0.000166181 -0.000270923 11 1 -0.000510592 0.000161301 -0.000272138 12 1 -0.001868361 -0.000079968 0.001167917 13 1 -0.000188833 0.000085258 0.000774260 14 1 -0.000189017 -0.000084165 0.000778628 15 6 0.012326828 -0.000304986 -0.009201669 16 6 0.012305321 0.000302088 -0.009160868 17 6 0.002542887 0.000032085 0.000669362 18 1 0.000367119 0.000001658 0.000839902 19 1 -0.000548820 0.000004521 -0.000045092 20 8 0.009535561 -0.000013793 -0.005913575 21 8 0.009464744 0.000076308 -0.005802808 22 1 0.000854801 -0.000045423 -0.000613478 23 1 0.000855642 0.000045314 -0.000611642 ------------------------------------------------------------------- Cartesian Forces: Max 0.012326828 RMS 0.004375208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000544 at pt 45 Maximum DWI gradient std dev = 0.001003733 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21785 NET REACTION COORDINATE UP TO THIS POINT = 5.40089 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.084788 -0.698871 -0.667328 2 6 10061000 -2.085958 0.690440 -0.669278 3 6 10061000 -1.398941 1.419712 0.295904 4 6 10061003 -0.811066 0.775342 1.523650 5 6 10061003 -0.810978 -0.775762 1.526147 6 6 10061000 -1.394660 -1.424150 0.298651 7 1 10011000 -2.563614 -1.227145 -1.481763 8 1 10011000 -2.565991 1.215659 -1.484981 9 1 10011000 -1.333737 2.495539 0.192238 10 1 10011000 0.207069 1.166907 1.704416 11 1 10011000 0.206514 -1.166907 1.711579 12 1 10011000 -1.326094 -2.499959 0.197043 13 1 10011000 -1.412125 1.127256 2.387969 14 1 10011000 -1.415095 -1.124960 2.389431 15 6 10061000 0.939367 -0.667474 -1.216851 16 6 10061000 0.947224 0.686527 -1.210796 17 6 10061003 2.354500 -0.006007 0.374404 18 1 10011000 3.442575 -0.012129 0.152660 19 1 10011000 2.217544 -0.009221 1.474697 20 8 10081000 1.740850 -1.162536 -0.208191 21 8 10081000 1.755727 1.162922 -0.198848 22 1 10011000 0.387264 -1.284589 -1.912879 23 1 10011000 0.401449 1.316302 -1.900475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389314 0.000000 3 C 2.426231 1.391188 0.000000 4 C 2.931903 2.538008 1.506044 0.000000 5 C 2.537684 2.931760 2.584436 1.551106 0.000000 6 C 1.391194 2.426164 2.843866 2.584370 1.505935 7 H 1.082429 2.136685 3.394468 4.014210 3.510414 8 H 2.136712 1.082431 2.138970 3.510769 4.014066 9 H 3.392225 2.136920 1.082775 2.237168 3.571275 10 H 3.789316 3.334579 2.151067 1.105713 2.200492 11 H 3.335914 3.791259 3.357413 2.200708 1.105743 12 H 2.136977 3.392132 3.921595 3.571097 2.237123 13 H 3.622438 3.160952 2.112449 1.110028 2.173843 14 H 3.158135 3.619591 3.295220 2.173839 1.110025 15 C 3.073837 3.361005 3.480295 3.557538 3.255683 16 C 3.377541 3.081144 2.883088 3.252179 3.566570 17 C 4.612217 4.614323 4.015863 3.457179 3.455327 18 H 5.629896 5.633281 5.050838 4.537972 4.534569 19 H 4.855302 4.858630 4.063296 3.128964 3.124448 20 O 3.880888 4.276748 4.096389 3.642378 3.109557 21 O 4.293635 3.899113 3.203537 3.115388 3.649942 22 H 2.829400 3.400605 3.922053 4.181990 3.677172 23 H 3.429715 2.845126 2.841862 3.672528 4.193858 6 7 8 9 10 6 C 0.000000 7 H 2.138957 0.000000 8 H 3.394399 2.442808 0.000000 9 H 3.921606 4.263010 2.443277 0.000000 10 H 3.354890 4.853855 4.226641 2.534962 0.000000 11 H 2.150883 4.227844 4.856068 4.253737 2.333825 12 H 1.082771 2.443338 4.262906 4.995507 4.250727 13 H 3.297761 4.673752 4.042148 2.588354 1.758012 14 H 2.112178 4.039268 4.670560 4.235834 2.890211 15 C 2.883918 3.557286 3.988184 4.142123 3.526332 16 C 3.495397 4.007686 3.563402 3.231689 3.045826 17 C 4.009123 5.396701 5.400093 4.460270 2.784981 18 H 5.041225 6.342074 6.347613 5.394731 3.777111 19 H 4.053779 5.751823 5.756929 4.531018 2.340525 20 O 3.186965 4.489383 5.082802 4.795304 3.381842 21 O 4.106748 5.100490 4.509341 3.387271 2.453726 22 H 2.843518 2.982757 3.893077 4.656472 4.373458 23 H 3.946167 3.928872 2.998076 2.963261 3.613218 11 12 13 14 15 11 H 0.000000 12 H 2.533720 0.000000 13 H 2.888023 4.238425 0.000000 14 H 1.758084 2.589423 2.252218 0.000000 15 C 3.059773 3.238737 4.663185 4.331057 0.000000 16 C 3.538946 4.159770 4.325723 4.671581 1.354037 17 C 2.783805 4.449498 4.418845 4.418397 2.229850 18 H 3.773040 5.378799 5.464697 5.462462 2.927642 19 H 2.332508 4.515922 3.911540 3.908667 3.051470 20 O 2.457584 3.370321 4.682354 4.087669 1.380165 21 O 3.387904 4.803234 4.090010 4.689105 2.247915 22 H 3.630870 2.977330 5.249009 4.667317 1.081714 23 H 4.387625 4.684852 4.659993 5.259551 2.166117 16 17 18 19 20 16 C 0.000000 17 C 2.229997 0.000000 18 H 2.928123 1.110457 0.000000 19 H 3.051172 1.108789 1.802357 0.000000 20 O 2.248130 1.433019 2.085550 2.095110 0.000000 21 O 1.380097 1.433019 2.085607 2.094743 2.325524 22 H 2.166051 3.276653 3.901350 4.056127 2.180150 23 H 1.081732 3.276886 3.902375 4.055490 3.286709 21 22 23 21 O 0.000000 22 H 3.286473 0.000000 23 H 2.180167 2.600959 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7562771 0.9549030 0.9227959 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.1194738866 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0505968 ==== Energy= 5.059683114E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001280013 0.000209213 0.000485417 2 6 -0.001363647 -0.000218601 0.000575489 3 6 -0.010506500 -0.000106237 0.006567261 4 6 -0.007730439 -0.000171932 0.005049368 5 6 -0.007758662 0.000148059 0.005050987 6 6 -0.010585156 0.000059874 0.006576075 7 1 0.000083519 0.000005702 -0.000063433 8 1 0.000071588 -0.000004048 -0.000051438 9 1 -0.001623343 0.000053218 0.001016418 10 1 -0.000496177 -0.000144889 -0.000204436 11 1 -0.000497349 0.000139535 -0.000204727 12 1 -0.001636201 -0.000058898 0.001020524 13 1 -0.000229114 0.000069866 0.000681340 14 1 -0.000230133 -0.000069140 0.000685354 15 6 0.010922987 -0.000213946 -0.007970819 16 6 0.010903448 0.000212477 -0.007940195 17 6 0.002408800 0.000030538 0.000465248 18 1 0.000338466 0.000001740 0.000778720 19 1 -0.000520296 0.000004515 -0.000064823 20 8 0.009105519 -0.000024259 -0.005709844 21 8 0.009031509 0.000077419 -0.005615811 22 1 0.000795156 -0.000029109 -0.000563686 23 1 0.000796040 0.000028902 -0.000562988 ------------------------------------------------------------------- Cartesian Forces: Max 0.010922987 RMS 0.003984542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000470 at pt 45 Maximum DWI gradient std dev = 0.001005736 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 5.61875 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.086025 -0.698669 -0.666839 2 6 10061000 -2.087275 0.690232 -0.668704 3 6 10061000 -1.409166 1.419605 0.302287 4 6 10061003 -0.818727 0.775174 1.528586 5 6 10061003 -0.818667 -0.775622 1.531088 6 6 10061000 -1.404960 -1.424086 0.305043 7 1 10011000 -2.562601 -1.227094 -1.482510 8 1 10011000 -2.565114 1.215629 -1.485592 9 1 10011000 -1.352211 2.496335 0.203784 10 1 10011000 0.201263 1.165294 1.702260 11 1 10011000 0.200690 -1.165360 1.709425 12 1 10011000 -1.344713 -2.500823 0.208635 13 1 10011000 -1.415142 1.128049 2.395826 14 1 10011000 -1.418130 -1.125746 2.397335 15 6 10061000 0.949871 -0.667665 -1.224439 16 6 10061000 0.957710 0.686717 -1.218357 17 6 10061003 2.356902 -0.005976 0.374780 18 1 10011000 3.446703 -0.012108 0.161721 19 1 10011000 2.211403 -0.009167 1.473961 20 8 10081000 1.747661 -1.162560 -0.212475 21 8 10081000 1.762481 1.162984 -0.203066 22 1 10011000 0.396577 -1.284870 -1.919414 23 1 10011000 0.410773 1.316579 -1.907006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388904 0.000000 3 C 2.425784 1.390913 0.000000 4 C 2.932261 2.538605 1.505895 0.000000 5 C 2.538307 2.932095 2.584117 1.550798 0.000000 6 C 1.390912 2.425712 2.843695 2.584081 1.505799 7 H 1.082439 2.136435 3.394249 4.014583 3.510969 8 H 2.136451 1.082441 2.138769 3.511288 4.014413 9 H 3.391832 2.136250 1.082726 2.236538 3.571009 10 H 3.784003 3.329349 2.148972 1.105774 2.199252 11 H 3.330691 3.785962 3.354656 2.199452 1.105798 12 H 2.136295 3.391748 3.922076 3.570867 2.236499 13 H 3.628623 3.167774 2.113752 1.110106 2.174285 14 H 3.165066 3.625759 3.296683 2.174283 1.110102 15 C 3.086835 3.372979 3.500377 3.576154 3.276021 16 C 3.389364 3.094198 2.907160 3.272499 3.585163 17 C 4.615669 4.617822 4.027506 3.467865 3.466071 18 H 5.636396 5.639840 5.064486 4.547750 4.544392 19 H 4.850395 4.853742 4.064816 3.130473 3.126027 20 O 3.888289 4.283424 4.110731 3.656837 3.126624 21 O 4.300214 3.906525 3.221890 3.132356 3.664397 22 H 2.841810 3.410986 3.938380 4.196361 3.693523 23 H 3.439948 2.857612 2.864221 3.688914 4.208244 6 7 8 9 10 6 C 0.000000 7 H 2.138758 0.000000 8 H 3.394176 2.442726 0.000000 9 H 3.922084 4.262928 2.442404 0.000000 10 H 3.352172 4.848218 4.221111 2.535820 0.000000 11 H 2.148800 4.222326 4.850456 4.252819 2.330665 12 H 1.082722 2.442459 4.262839 4.997166 4.249867 13 H 3.299223 4.680261 4.049137 2.584804 1.759314 14 H 2.113496 4.046391 4.677044 4.235031 2.890403 15 C 2.908044 3.566094 3.996264 4.165370 3.533514 16 C 3.515458 4.015599 3.572318 3.260818 3.054710 17 C 4.020884 5.398349 5.401810 4.477535 2.789419 18 H 5.054983 6.347552 6.353182 5.415130 3.780531 19 H 4.055422 5.745884 5.751017 4.537646 2.339261 20 O 3.205502 4.493942 5.086909 4.813522 3.387693 21 O 4.121140 5.104487 4.513948 3.412427 2.463265 22 H 2.865855 2.991815 3.900296 4.675868 4.376982 23 H 3.962486 3.935914 3.007272 2.992553 3.618506 11 12 13 14 15 11 H 0.000000 12 H 2.534582 0.000000 13 H 2.888215 4.237627 0.000000 14 H 1.759365 2.585853 2.253798 0.000000 15 C 3.068637 3.267917 4.682328 4.351381 0.000000 16 C 3.546150 4.183045 4.345977 4.690721 1.354419 17 C 2.788315 4.466970 4.427071 4.426679 2.230486 18 H 3.776504 5.399405 5.470715 5.468524 2.930079 19 H 2.331350 4.522761 3.910873 3.908053 3.050646 20 O 2.467150 3.395741 4.696110 4.103011 1.380384 21 O 3.393818 4.821580 4.105210 4.702835 2.248292 22 H 3.636086 3.006530 5.265529 4.685381 1.081696 23 H 4.391211 4.704277 4.678020 5.276096 2.166506 16 17 18 19 20 16 C 0.000000 17 C 2.230616 0.000000 18 H 2.930539 1.110449 0.000000 19 H 3.050341 1.108774 1.802206 0.000000 20 O 2.248477 1.433084 2.085739 2.095099 0.000000 21 O 1.380327 1.433078 2.085789 2.094729 2.325611 22 H 2.166450 3.277464 3.905677 4.054134 2.180373 23 H 1.081713 3.277670 3.906649 4.053493 3.287071 21 22 23 21 O 0.000000 22 H 3.286873 0.000000 23 H 2.180394 2.601517 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7519461 0.9483156 0.9178376 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.9740925187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0485474 ==== Energy= 4.854741820E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001143104 0.000164735 0.000482537 2 6 -0.001216362 -0.000167869 0.000557648 3 6 -0.009548518 -0.000068552 0.005932412 4 6 -0.007246526 -0.000146182 0.004630994 5 6 -0.007275754 0.000117760 0.004636756 6 6 -0.009618932 0.000028203 0.005942145 7 1 0.000084107 0.000004703 -0.000058067 8 1 0.000073642 -0.000002740 -0.000047895 9 1 -0.001420748 0.000039020 0.000885881 10 1 -0.000479430 -0.000126126 -0.000149150 11 1 -0.000481053 0.000120399 -0.000148668 12 1 -0.001431995 -0.000043756 0.000889059 13 1 -0.000257160 0.000057961 0.000601352 14 1 -0.000259039 -0.000057516 0.000604923 15 6 0.009690709 -0.000150979 -0.006918012 16 6 0.009673156 0.000150261 -0.006895688 17 6 0.002308287 0.000029007 0.000281418 18 1 0.000312683 0.000001803 0.000714416 19 1 -0.000483567 0.000004389 -0.000081424 20 8 0.008660873 -0.000035909 -0.005454957 21 8 0.008585760 0.000081743 -0.005375220 22 1 0.000736035 -0.000018624 -0.000515144 23 1 0.000736935 0.000018268 -0.000515317 ------------------------------------------------------------------- Cartesian Forces: Max 0.009690709 RMS 0.003634141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000408 at pt 45 Maximum DWI gradient std dev = 0.001010477 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 5.83661 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.087255 -0.698492 -0.666302 2 6 10061000 -2.088581 0.690054 -0.668090 3 6 10061000 -1.419397 1.419530 0.308631 4 6 10061003 -0.826626 0.775019 1.533570 5 6 10061003 -0.826600 -0.775500 1.536079 6 6 10061000 -1.415266 -1.424053 0.311399 7 1 10011000 -2.561454 -1.227045 -1.483286 8 1 10011000 -2.564097 1.215607 -1.486243 9 1 10011000 -1.370010 2.497015 0.214854 10 1 10011000 0.195107 1.163746 1.700555 11 1 10011000 0.194508 -1.163891 1.707731 12 1 10011000 -1.362652 -2.501565 0.219741 13 1 10011000 -1.418766 1.128779 2.403469 14 1 10011000 -1.421785 -1.126471 2.405023 15 6 10061000 0.960139 -0.667817 -1.231696 16 6 10061000 0.967958 0.686868 -1.225593 17 6 10061003 2.359449 -0.005944 0.374996 18 1 10011000 3.450935 -0.012084 0.170818 19 1 10011000 2.205175 -0.009110 1.472964 20 8 10081000 1.754777 -1.162596 -0.216960 21 8 10081000 1.769534 1.163056 -0.207489 22 1 10011000 0.406043 -1.285064 -1.925969 23 1 10011000 0.420252 1.316766 -1.913568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388548 0.000000 3 C 2.425396 1.390656 0.000000 4 C 2.932551 2.539105 1.505738 0.000000 5 C 2.538832 2.932372 2.583833 1.550521 0.000000 6 C 1.390650 2.425325 2.843587 2.583818 1.505653 7 H 1.082449 2.136217 3.394056 4.014885 3.511435 8 H 2.136225 1.082449 2.138574 3.511722 4.014702 9 H 3.391481 2.135659 1.082686 2.235967 3.570754 10 H 3.778772 3.324167 2.146974 1.105862 2.198093 11 H 3.325519 3.780759 3.352049 2.198277 1.105881 12 H 2.135695 3.391408 3.922512 3.570640 2.235933 13 H 3.634459 3.174209 2.114919 1.110180 2.174696 14 H 3.171601 3.631584 3.298027 2.174698 1.110175 15 C 3.099551 3.384695 3.520201 3.594579 3.296150 16 C 3.400935 3.106968 2.930887 3.292610 3.603580 17 C 4.619210 4.621408 4.039314 3.478976 3.477246 18 H 5.643002 5.646503 5.078252 4.557867 4.554563 19 H 4.845272 4.848637 4.066227 3.132148 3.127778 20 O 3.895961 4.290365 4.125409 3.671832 3.144281 21 O 4.307052 3.914197 3.240593 3.149906 3.679394 22 H 2.854358 3.421477 3.954807 4.210917 3.710100 23 H 3.450294 2.870231 2.886700 3.705530 4.222829 6 7 8 9 10 6 C 0.000000 7 H 2.138563 0.000000 8 H 3.393985 2.442655 0.000000 9 H 3.922518 4.262844 2.441635 0.000000 10 H 3.349591 4.842659 4.215635 2.536632 0.000000 11 H 2.146812 4.216860 4.844934 4.251898 2.327649 12 H 1.082682 2.441685 4.262771 4.998587 4.248991 13 H 3.300563 4.686417 4.055759 2.581566 1.760652 14 H 2.114677 4.053135 4.683178 4.234285 2.890624 15 C 2.931822 3.574583 4.004038 4.187871 3.540902 16 C 3.535264 4.023210 3.580910 3.289014 3.063829 17 C 4.032810 5.399961 5.403490 4.494365 2.794577 18 H 5.068859 6.353031 6.358749 5.434982 3.784586 19 H 4.056956 5.739645 5.744806 4.543727 2.338325 20 O 3.224392 4.498620 5.091130 4.831512 3.394305 21 O 4.135860 5.108591 4.518665 3.437231 2.473753 22 H 2.888304 3.000895 3.907486 4.694849 4.380963 23 H 3.978907 3.942929 3.016485 3.021292 3.624360 11 12 13 14 15 11 H 0.000000 12 H 2.535396 0.000000 13 H 2.888431 4.236886 0.000000 14 H 1.760686 2.582602 2.255253 0.000000 15 C 3.077745 3.296158 4.701209 4.371458 0.000000 16 C 3.553579 4.205573 4.365985 4.709611 1.354722 17 C 2.793563 4.484001 4.435899 4.435574 2.231054 18 H 3.780619 5.419458 5.477251 5.475119 2.932762 19 H 2.330540 4.529049 3.910700 3.907949 3.049458 20 O 2.477677 3.420806 4.710459 4.119059 1.380559 21 O 3.400509 4.839686 4.121108 4.717168 2.248604 22 H 3.641868 3.035165 5.282101 4.703572 1.081680 23 H 4.395274 4.723284 4.696183 5.292706 2.166795 16 17 18 19 20 16 C 0.000000 17 C 2.231170 0.000000 18 H 2.933201 1.110436 0.000000 19 H 3.049147 1.108757 1.802085 0.000000 20 O 2.248764 1.433138 2.085905 2.095049 0.000000 21 O 1.380513 1.433126 2.085948 2.094678 2.325718 22 H 2.166747 3.278167 3.910033 4.051873 2.180548 23 H 1.081695 3.278349 3.910952 4.051234 3.287350 21 22 23 21 O 0.000000 22 H 3.287183 0.000000 23 H 2.180572 2.601899 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7477895 0.9417319 0.9128040 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.8294229975 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0466857 ==== Energy= 4.668571284E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001041856 0.000127969 0.000482979 2 6 -0.001104598 -0.000126976 0.000545114 3 6 -0.008683129 -0.000037281 0.005352560 4 6 -0.006782975 -0.000121281 0.004245493 5 6 -0.006813273 0.000090107 0.004253924 6 6 -0.008745931 0.000002411 0.005361849 7 1 0.000087918 0.000004387 -0.000055975 8 1 0.000078923 -0.000002287 -0.000047435 9 1 -0.001243546 0.000028810 0.000770744 10 1 -0.000460448 -0.000110072 -0.000103360 11 1 -0.000462470 0.000104102 -0.000102224 12 1 -0.001253314 -0.000032750 0.000773085 13 1 -0.000275377 0.000048727 0.000532157 14 1 -0.000278088 -0.000048463 0.000535234 15 6 0.008611089 -0.000107591 -0.006016662 16 6 0.008595408 0.000107095 -0.006000979 17 6 0.002233686 0.000027506 0.000115886 18 1 0.000289610 0.000001856 0.000648091 19 1 -0.000440804 0.000004181 -0.000095001 20 8 0.008203432 -0.000044935 -0.005162921 21 8 0.008128811 0.000085010 -0.005095446 22 1 0.000678030 -0.000012003 -0.000468154 23 1 0.000678904 0.000011477 -0.000468960 ------------------------------------------------------------------- Cartesian Forces: Max 0.008745931 RMS 0.003317930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000355 at pt 45 Maximum DWI gradient std dev = 0.001020966 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 6.05447 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.088500 -0.698338 -0.665712 2 6 10061000 -2.089897 0.689903 -0.667429 3 6 10061000 -1.429629 1.419484 0.314924 4 6 10061003 -0.834752 0.774878 1.538593 5 6 10061003 -0.834763 -0.775398 1.541114 6 6 10061000 -1.425571 -1.424048 0.317703 7 1 10011000 -2.560135 -1.226994 -1.484121 8 1 10011000 -2.562900 1.215586 -1.486963 9 1 10011000 -1.387149 2.497597 0.225442 10 1 10011000 0.188622 1.162258 1.699287 11 1 10011000 0.187990 -1.162492 1.706485 12 1 10011000 -1.379925 -2.502203 0.230359 13 1 10011000 -1.422956 1.129456 2.410913 14 1 10011000 -1.426021 -1.127146 2.412509 15 6 10061000 0.970182 -0.667939 -1.238643 16 6 10061000 0.977983 0.686989 -1.232524 17 6 10061003 2.362169 -0.005911 0.375040 18 1 10011000 3.455279 -0.012058 0.179837 19 1 10011000 2.198985 -0.009051 1.471701 20 8 10081000 1.762173 -1.162642 -0.221609 21 8 10081000 1.776861 1.163137 -0.212080 22 1 10011000 0.415611 -1.285199 -1.932501 23 1 10011000 0.429833 1.316891 -1.920116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388243 0.000000 3 C 2.425063 1.390417 0.000000 4 C 2.932782 2.539517 1.505578 0.000000 5 C 2.539267 2.932598 2.583586 1.550278 0.000000 6 C 1.390408 2.424995 2.843537 2.583586 1.505502 7 H 1.082456 2.136026 3.393885 4.015127 3.511822 8 H 2.136028 1.082456 2.138382 3.512081 4.014938 9 H 3.391172 2.135141 1.082653 2.235457 3.570521 10 H 3.773635 3.319053 2.145079 1.105975 2.197009 11 H 3.320416 3.775659 3.349587 2.197177 1.105990 12 H 2.135170 3.391110 3.922914 3.570427 2.235427 13 H 3.639973 3.180284 2.115971 1.110249 2.175085 14 H 3.177766 3.637089 3.299273 2.175091 1.110244 15 C 3.112026 3.396189 3.539773 3.612831 3.316085 16 C 3.412290 3.119491 2.954274 3.312525 3.621836 17 C 4.622886 4.625126 4.051308 3.490529 3.488871 18 H 5.649727 5.653280 5.092139 4.568353 4.565109 19 H 4.840059 4.843441 4.067638 3.134099 3.129814 20 O 3.903906 4.297571 4.140391 3.687318 3.162472 21 O 4.314150 3.922131 3.259605 3.167984 3.694887 22 H 2.867007 3.432055 3.971289 4.225615 3.726840 23 H 3.460733 2.882946 2.909214 3.722314 4.237569 6 7 8 9 10 6 C 0.000000 7 H 2.138372 0.000000 8 H 3.393819 2.442584 0.000000 9 H 3.922918 4.262755 2.440958 0.000000 10 H 3.347144 4.837177 4.210215 2.537401 0.000000 11 H 2.144926 4.211451 4.839501 4.250976 2.324761 12 H 1.082650 2.441003 4.262697 4.999808 4.248101 13 H 3.301806 4.692263 4.062060 2.578638 1.762008 14 H 2.115742 4.059546 4.689005 4.233619 2.890870 15 C 2.955257 3.582728 4.011483 4.209652 3.548505 16 C 3.554821 4.030498 3.589151 3.316295 3.073188 17 C 4.044920 5.401538 5.405129 4.510801 2.800456 18 H 5.082855 6.358461 6.364260 5.454315 3.789299 19 H 4.058489 5.733192 5.738378 4.549374 2.337802 20 O 3.243594 4.503379 5.095424 4.849271 3.401626 21 O 4.150875 5.112764 4.523451 3.461672 2.485121 22 H 2.910781 3.009900 3.914583 4.713407 4.385368 23 H 3.995385 3.949855 3.025613 3.049412 3.630726 11 12 13 14 15 11 H 0.000000 12 H 2.536165 0.000000 13 H 2.888666 4.236227 0.000000 14 H 1.762030 2.579667 2.256605 0.000000 15 C 3.087100 3.323476 4.719851 4.391306 0.000000 16 C 3.561242 4.227375 4.385763 4.728275 1.354964 17 C 2.799551 4.500631 4.445336 4.445091 2.231565 18 H 3.785410 5.438986 5.484335 5.482274 2.935638 19 H 2.330161 4.534901 3.911109 3.908442 3.047959 20 O 2.489097 3.445501 4.725350 4.135749 1.380702 21 O 3.407925 4.857547 4.137639 4.732052 2.248867 22 H 3.648163 3.063171 5.298692 4.721833 1.081664 23 H 4.399780 4.741861 4.714422 5.309346 2.167010 16 17 18 19 20 16 C 0.000000 17 C 2.231669 0.000000 18 H 2.936056 1.110419 0.000000 19 H 3.047647 1.108740 1.801998 0.000000 20 O 2.249008 1.433182 2.086051 2.094964 0.000000 21 O 1.380663 1.433167 2.086089 2.094596 2.325844 22 H 2.166969 3.278782 3.914389 4.049391 2.180688 23 H 1.081678 3.278944 3.915256 4.048759 3.287573 21 22 23 21 O 0.000000 22 H 3.287430 0.000000 23 H 2.180714 2.602158 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7438043 0.9351533 0.9076972 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.6853384619 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0449928 ==== Energy= 4.499279984E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000967519 0.000098429 0.000482809 2 6 -0.001020083 -0.000094835 0.000533856 3 6 -0.007896552 -0.000015191 0.004822456 4 6 -0.006339639 -0.000099760 0.003890587 5 6 -0.006370872 0.000067333 0.003900547 6 6 -0.007952347 -0.000014915 0.004830384 7 1 0.000091629 0.000004323 -0.000054839 8 1 0.000084060 -0.000002189 -0.000047734 9 1 -0.001089135 0.000021309 0.000670014 10 1 -0.000439924 -0.000096522 -0.000065421 11 1 -0.000442281 0.000090443 -0.000063729 12 1 -0.001097587 -0.000024596 0.000671628 13 1 -0.000285961 0.000041435 0.000471903 14 1 -0.000289434 -0.000041264 0.000474473 15 6 0.007666253 -0.000077552 -0.005243718 16 6 0.007652233 0.000076901 -0.005233259 17 6 0.002177829 0.000026024 -0.000032700 18 1 0.000269061 0.000001900 0.000580976 19 1 -0.000394131 0.000003918 -0.000105691 20 8 0.007736514 -0.000049715 -0.004846034 21 8 0.007663570 0.000085222 -0.004789100 22 1 0.000621757 -0.000007858 -0.000423084 23 1 0.000622560 0.000007161 -0.000424323 ------------------------------------------------------------------- Cartesian Forces: Max 0.007952347 RMS 0.003030947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000311 at pt 45 Maximum DWI gradient std dev = 0.001038431 at pt 71 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 = 0.21786 NET REACTION COORDINATE UP TO THIS POINT = 6.27233 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.089781 -0.698204 -0.665065 2 6 10061000 -2.091243 0.689776 -0.666719 3 6 10061000 -1.439851 1.419462 0.321151 4 6 10061003 -0.843092 0.774750 1.543652 5 6 10061003 -0.843146 -0.775315 1.546187 6 6 10061000 -1.435865 -1.424064 0.323940 7 1 10011000 -2.558644 -1.226940 -1.485023 8 1 10011000 -2.561521 1.215565 -1.487760 9 1 10011000 -1.403656 2.498094 0.235559 10 1 10011000 0.181831 1.160820 1.698447 11 1 10011000 0.181156 -1.161151 1.705678 12 1 10011000 -1.396558 -2.502753 0.240497 13 1 10011000 -1.427680 1.130092 2.418172 14 1 10011000 -1.430807 -1.127779 2.419805 15 6 10061000 0.980018 -0.668038 -1.245303 16 6 10061000 0.987801 0.687087 -1.239174 17 6 10061003 2.365092 -0.005876 0.374896 18 1 10011000 3.459746 -0.012028 0.188665 19 1 10011000 2.192952 -0.008991 1.470172 20 8 10081000 1.769820 -1.162694 -0.226387 21 8 10081000 1.784436 1.163224 -0.216804 22 1 10011000 0.425232 -1.285293 -1.938973 23 1 10011000 0.439466 1.316972 -1.926610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387981 0.000000 3 C 2.424776 1.390194 0.000000 4 C 2.932961 2.539851 1.505419 0.000000 5 C 2.539622 2.932778 2.583373 1.550066 0.000000 6 C 1.390184 2.424715 2.843530 2.583381 1.505350 7 H 1.082463 2.135857 3.393731 4.015315 3.512141 8 H 2.135855 1.082462 2.138194 3.512375 4.015127 9 H 3.390901 2.134689 1.082628 2.235008 3.570311 10 H 3.768604 3.314024 2.143290 1.106109 2.195991 11 H 3.315403 3.770675 3.347259 2.196144 1.106121 12 H 2.134713 3.390850 3.923283 3.570232 2.234980 13 H 3.645187 3.186023 2.116927 1.110313 2.175456 14 H 3.183583 3.642294 3.300435 2.175469 1.110308 15 C 3.124301 3.407501 3.559101 3.630928 3.335844 16 C 3.423469 3.131808 2.977328 3.332262 3.639948 17 C 4.626741 4.629019 4.063505 3.502544 3.500964 18 H 5.656584 5.660184 5.106150 4.579238 4.576063 19 H 4.834879 4.838275 4.069151 3.136432 3.132239 20 O 3.912124 4.305037 4.155637 3.703247 3.181144 21 O 4.321505 3.930326 3.278884 3.186537 3.710830 22 H 2.879723 3.442698 3.987781 4.240412 3.743688 23 H 3.471243 2.895720 2.931684 3.739209 4.252421 6 7 8 9 10 6 C 0.000000 7 H 2.138186 0.000000 8 H 3.393670 2.442508 0.000000 9 H 3.923286 4.262661 2.440360 0.000000 10 H 3.344822 4.831778 4.204865 2.538132 0.000000 11 H 2.143147 4.206115 4.834160 4.250054 2.321982 12 H 1.082625 2.440402 4.262616 5.000854 4.247198 13 H 3.302966 4.697830 4.068071 2.576006 1.763370 14 H 2.116710 4.065652 4.694554 4.233040 2.891132 15 C 2.978353 3.590539 4.018612 4.230750 3.556331 16 C 3.574134 4.037476 3.597050 3.342701 3.082795 17 C 4.057231 5.403099 5.406748 4.526892 2.807062 18 H 5.096974 6.363824 6.369697 5.473170 3.794699 19 H 4.060122 5.726626 5.731833 4.554705 2.337771 20 O 3.263064 4.508203 5.099774 4.866798 3.409606 21 O 4.166149 5.116992 4.528289 3.485748 2.497305 22 H 2.933208 3.018773 3.921553 4.731536 4.390163 23 H 4.011873 3.956660 3.034600 3.076869 3.637554 11 12 13 14 15 11 H 0.000000 12 H 2.536894 0.000000 13 H 2.888909 4.235657 0.000000 14 H 1.763382 2.577035 2.257873 0.000000 15 C 3.096713 3.349910 4.738283 4.410947 0.000000 16 C 3.569147 4.248490 4.405335 4.746738 1.355161 17 C 2.806281 4.516909 4.455392 4.455240 2.232025 18 H 3.790905 5.458029 5.492000 5.490026 2.938650 19 H 2.330292 4.540433 3.912184 3.909618 3.046204 20 O 2.501346 3.469825 4.740735 4.153018 1.380819 21 O 3.416015 4.875165 4.154742 4.747440 2.249093 22 H 3.654923 3.090504 5.315268 4.740109 1.081651 23 H 4.404695 4.760004 4.732683 5.325979 2.167173 16 17 18 19 20 16 C 0.000000 17 C 2.232118 0.000000 18 H 2.939047 1.110399 0.000000 19 H 3.045894 1.108725 1.801953 0.000000 20 O 2.249218 1.433220 2.086181 2.094848 0.000000 21 O 1.380787 1.433202 2.086214 2.094484 2.325984 22 H 2.167137 3.279322 3.918714 4.046733 2.180802 23 H 1.081663 3.279466 3.919531 4.046112 3.287757 21 22 23 21 O 0.000000 22 H 3.287633 0.000000 23 H 2.180829 2.602333 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7399899 0.9285801 0.9025202 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.5417313248 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0434524 ==== Energy= 4.345236348E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000913098 0.000075178 0.000480197 2 6 -0.000956199 -0.000070050 0.000521911 3 6 -0.007177828 -0.000002063 0.004337455 4 6 -0.005916113 -0.000082393 0.003563718 5 6 -0.005948000 0.000049882 0.003574374 6 6 -0.007227202 -0.000023995 0.004343504 7 1 0.000093308 0.000004289 -0.000053290 8 1 0.000087074 -0.000002185 -0.000047424 9 1 -0.000954901 0.000015663 0.000582374 10 1 -0.000418427 -0.000085096 -0.000033916 11 1 -0.000421048 0.000079030 -0.000031758 12 1 -0.000962206 -0.000018420 0.000583379 13 1 -0.000290752 0.000035528 0.000419049 14 1 -0.000294881 -0.000035380 0.000421126 15 6 0.006839334 -0.000056561 -0.004579513 16 6 0.006826711 0.000055510 -0.004573089 17 6 0.002134232 0.000024545 -0.000164864 18 1 0.000250823 0.000001934 0.000514387 19 1 -0.000345521 0.000003619 -0.000113638 20 8 0.007264427 -0.000050197 -0.004514856 21 8 0.007194014 0.000082021 -0.004466989 22 1 0.000567780 -0.000005266 -0.000380311 23 1 0.000568472 0.000004409 -0.000381824 ------------------------------------------------------------------- Cartesian Forces: Max 0.007264427 RMS 0.002769182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000273 at pt 45 Maximum DWI gradient std dev = 0.001062298 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 6.49020 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.091120 -0.698087 -0.664361 2 6 10061000 -2.092639 0.689668 -0.665957 3 6 10061000 -1.450054 1.419456 0.327300 4 6 10061003 -0.851636 0.774632 1.548742 5 6 10061003 -0.851738 -0.775246 1.551293 6 6 10061000 -1.446137 -1.424093 0.330097 7 1 10011000 -2.557005 -1.226882 -1.485983 8 1 10011000 -2.559981 1.215543 -1.488625 9 1 10011000 -1.419568 2.498518 0.245222 10 1 10011000 0.174751 1.159422 1.698029 11 1 10011000 0.174025 -1.159860 1.705303 12 1 10011000 -1.412591 -2.503224 0.250174 13 1 10011000 -1.432911 1.130691 2.425253 14 1 10011000 -1.436116 -1.128375 2.426918 15 6 10061000 0.989670 -0.668120 -1.251700 16 6 10061000 0.997435 0.687166 -1.245563 17 6 10061003 2.368244 -0.005841 0.374553 18 1 10011000 3.464349 -0.011995 0.197197 19 1 10011000 2.187190 -0.008930 1.468378 20 8 10081000 1.777691 -1.162751 -0.231262 21 8 10081000 1.792230 1.163314 -0.221630 22 1 10011000 0.434866 -1.285360 -1.945349 23 1 10011000 0.449112 1.317023 -1.933015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387756 0.000000 3 C 2.424529 1.389988 0.000000 4 C 2.933095 2.540118 1.505265 0.000000 5 C 2.539910 2.932917 2.583187 1.549880 0.000000 6 C 1.389976 2.424474 2.843553 2.583200 1.505202 7 H 1.082468 2.135706 3.393588 4.015458 3.512401 8 H 2.135702 1.082467 2.138013 3.512612 4.015275 9 H 3.390664 2.134294 1.082608 2.234612 3.570123 10 H 3.763694 3.309102 2.141613 1.106263 2.195028 11 H 3.310501 3.765819 3.345055 2.195165 1.106272 12 H 2.134314 3.390622 3.923617 3.570055 2.234586 13 H 3.650121 3.191446 2.117802 1.110374 2.175813 14 H 3.189073 3.647215 3.301520 2.175833 1.110368 15 C 3.136420 3.418670 3.578193 3.648892 3.355448 16 C 3.434515 3.143963 3.000058 3.351843 3.657936 17 C 4.630818 4.633127 4.075918 3.515037 3.513543 18 H 5.663589 5.667229 5.120287 4.590554 4.587455 19 H 4.829849 4.833255 4.070858 3.139250 3.135155 20 O 3.920610 4.312756 4.171106 3.719574 3.200244 21 O 4.329114 3.938778 3.298384 3.205513 3.727175 22 H 2.892477 3.453383 4.004233 4.255270 3.760594 23 H 3.481799 2.908523 2.954039 3.756163 4.267341 6 7 8 9 10 6 C 0.000000 7 H 2.138005 0.000000 8 H 3.393535 2.442429 0.000000 9 H 3.923619 4.262562 2.439834 0.000000 10 H 3.342614 4.826476 4.199604 2.538834 0.000000 11 H 2.141480 4.200872 4.828923 4.249129 2.319293 12 H 1.082606 2.439872 4.262529 5.001749 4.246282 13 H 3.304054 4.703138 4.073810 2.573648 1.764726 14 H 2.117595 4.071473 4.699841 4.232543 2.891399 15 C 3.001122 3.598056 4.025461 4.251211 3.564394 16 C 3.593211 4.044184 3.604645 3.368284 3.092664 17 C 4.069757 5.404685 5.408384 4.542693 2.814398 18 H 5.111219 6.369125 6.375061 5.491597 3.800813 19 H 4.061950 5.720056 5.725280 4.559836 2.338311 20 O 3.282757 4.513096 5.104179 4.884096 3.418197 21 O 4.181638 5.121277 4.533183 3.509468 2.510248 22 H 2.955515 3.027495 3.928386 4.749237 4.395318 23 H 4.028320 3.963336 3.043422 3.103645 3.644803 11 12 13 14 15 11 H 0.000000 12 H 2.537593 0.000000 13 H 2.889151 4.235176 0.000000 14 H 1.764731 2.574680 2.259068 0.000000 15 C 3.106598 3.375513 4.756533 4.430407 0.000000 16 C 3.577306 4.268963 4.424725 4.765027 1.355322 17 C 2.813761 4.532891 4.466078 4.466032 2.232438 18 H 3.797132 5.476639 5.500284 5.498411 2.941741 19 H 2.331009 4.545761 3.914010 3.911560 3.044242 20 O 2.514366 3.493787 4.756565 4.170811 1.380917 21 O 3.424732 4.892543 4.172360 4.763283 2.249288 22 H 3.662109 3.117147 5.331796 4.758354 1.081638 23 H 4.409986 4.777712 4.750919 5.342572 2.167299 16 17 18 19 20 16 C 0.000000 17 C 2.232522 0.000000 18 H 2.942117 1.110378 0.000000 19 H 3.043936 1.108712 1.801957 0.000000 20 O 2.249400 1.433250 2.086296 2.094700 0.000000 21 O 1.380890 1.433231 2.086325 2.094344 2.326130 22 H 2.167266 3.279797 3.922975 4.043939 2.180896 23 H 1.081650 3.279925 3.923742 4.043333 3.287912 21 22 23 21 O 0.000000 22 H 3.287803 0.000000 23 H 2.180925 2.602451 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7363466 0.9220126 0.8972761 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.3984961469 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0420502 ==== Energy= 4.205024073E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873155 0.000057120 0.000474750 2 6 -0.000907781 -0.000051179 0.000508715 3 6 -0.006518284 0.000003844 0.003893503 4 6 -0.005511843 -0.000068932 0.003262237 5 6 -0.005544014 0.000037199 0.003273009 6 6 -0.006561800 -0.000026484 0.003897482 7 1 0.000092125 0.000004194 -0.000050690 8 1 0.000087096 -0.000002159 -0.000045874 9 1 -0.000838290 0.000011321 0.000506351 10 1 -0.000396406 -0.000075379 -0.000007719 11 1 -0.000399219 0.000069427 -0.000005183 12 1 -0.000844609 -0.000013651 0.000506860 13 1 -0.000291187 0.000030613 0.000372350 14 1 -0.000295844 -0.000030446 0.000373970 15 6 0.006114656 -0.000041735 -0.004007382 16 6 0.006103161 0.000040149 -0.004004010 17 6 0.002097131 0.000023056 -0.000280465 18 1 0.000234642 0.000001953 0.000449645 19 1 -0.000296733 0.000003301 -0.000118994 20 8 0.006791982 -0.000047213 -0.004178318 21 8 0.006724690 0.000075995 -0.004138228 22 1 0.000516567 -0.000003639 -0.000340172 23 1 0.000517117 0.000002644 -0.000341835 ------------------------------------------------------------------- Cartesian Forces: Max 0.006791982 RMS 0.002529419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000242 at pt 45 Maximum DWI gradient std dev = 0.001090746 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 6.70806 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.092533 -0.697985 -0.663598 2 6 10061000 -2.094103 0.689576 -0.665143 3 6 10061000 -1.460226 1.419457 0.333360 4 6 10061003 -0.860374 0.774524 1.553860 5 6 10061003 -0.860529 -0.775188 1.556428 6 6 10061000 -1.456376 -1.424129 0.336162 7 1 10011000 -2.555261 -1.226823 -1.486981 8 1 10011000 -2.558324 1.215521 -1.489537 9 1 10011000 -1.434927 2.498875 0.254457 10 1 10011000 0.167397 1.158058 1.698031 11 1 10011000 0.166612 -1.158608 1.705358 12 1 10011000 -1.428064 -2.503626 0.259415 13 1 10011000 -1.438630 1.131256 2.432164 14 1 10011000 -1.441930 -1.128937 2.433856 15 6 10061000 0.999161 -0.668188 -1.257855 16 6 10061000 1.006907 0.687231 -1.251715 17 6 10061003 2.371649 -0.005804 0.374001 18 1 10011000 3.469104 -0.011959 0.205336 19 1 10011000 2.181799 -0.008869 1.466325 20 8 10081000 1.785759 -1.162808 -0.236204 21 8 10081000 1.800217 1.163405 -0.226526 22 1 10011000 0.444479 -1.285410 -1.951601 23 1 10011000 0.458734 1.317051 -1.939301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387563 0.000000 3 C 2.424314 1.389797 0.000000 4 C 2.933192 2.540330 1.505118 0.000000 5 C 2.540140 2.933022 2.583021 1.549714 0.000000 6 C 1.389785 2.424264 2.843590 2.583037 1.505060 7 H 1.082473 2.135572 3.393456 4.015563 3.512610 8 H 2.135566 1.082472 2.137841 3.512802 4.015387 9 H 3.390454 2.133949 1.082593 2.234266 3.569951 10 H 3.758919 3.304308 2.140050 1.106435 2.194111 11 H 3.305732 3.761103 3.342963 2.194232 1.106441 12 H 2.133966 3.390420 3.923911 3.569891 2.234242 13 H 3.654785 3.196567 2.118609 1.110431 2.176154 14 H 3.194248 3.651864 3.302533 2.176180 1.110425 15 C 3.148428 3.429739 3.597056 3.666746 3.374920 16 C 3.445466 3.155999 3.022476 3.371292 3.675821 17 C 4.635153 4.637489 4.088555 3.528023 3.526621 18 H 5.670757 5.674430 5.134553 4.602331 4.599314 19 H 4.825077 4.828490 4.072845 3.142640 3.138650 20 O 3.929361 4.320722 4.186755 3.736255 3.219723 21 O 4.336970 3.947483 3.318060 3.224864 3.743880 22 H 2.905245 3.464092 4.020603 4.270155 3.777518 23 H 3.492385 2.921332 2.976220 3.773136 4.282294 6 7 8 9 10 6 C 0.000000 7 H 2.137834 0.000000 8 H 3.393409 2.442347 0.000000 9 H 3.923913 4.262461 2.439371 0.000000 10 H 3.340511 4.821289 4.194455 2.539516 0.000000 11 H 2.139927 4.195746 4.823808 4.248203 2.316678 12 H 1.082592 2.439405 4.262437 5.002507 4.245355 13 H 3.305077 4.708195 4.079284 2.571537 1.766067 14 H 2.118411 4.077015 4.704873 4.232121 2.891663 15 C 3.023574 3.605341 4.032088 4.271084 3.572712 16 C 3.612058 4.050678 3.611997 3.393105 3.102815 17 C 4.082505 5.406346 5.410087 4.558259 2.822473 18 H 5.125592 6.374387 6.380376 5.509648 3.807669 19 H 4.064054 5.713595 5.718830 4.564878 2.339491 20 O 3.302625 4.518075 5.108655 4.901172 3.427357 21 O 4.197302 5.125634 4.538149 3.532843 2.523896 22 H 2.977642 3.036073 3.935096 4.766515 4.400809 23 H 4.044682 3.969894 3.052087 3.129734 3.652443 11 12 13 14 15 11 H 0.000000 12 H 2.538270 0.000000 13 H 2.889383 4.234775 0.000000 14 H 1.766068 2.572577 2.260196 0.000000 15 C 3.116775 3.400347 4.774627 4.449712 0.000000 16 C 3.585736 4.288842 4.443959 4.783169 1.355455 17 C 2.821995 4.548633 4.477406 4.477478 2.232807 18 H 3.804119 5.494869 5.509225 5.507467 2.944857 19 H 2.332384 4.550994 3.916662 3.914342 3.042119 20 O 2.528105 3.517398 4.772798 4.189074 1.380999 21 O 3.434034 4.909689 4.190441 4.779537 2.249459 22 H 3.669692 3.143097 5.348249 4.776531 1.081628 23 H 4.415628 4.794990 4.769090 5.359093 2.167396 16 17 18 19 20 16 C 0.000000 17 C 2.232883 0.000000 18 H 2.945213 1.110358 0.000000 19 H 3.041819 1.108704 1.802015 0.000000 20 O 2.249560 1.433274 2.086399 2.094522 0.000000 21 O 1.380976 1.433253 2.086425 2.094176 2.326278 22 H 2.167367 3.280213 3.927138 4.041046 2.180975 23 H 1.081638 3.280328 3.927857 4.040458 3.288045 21 22 23 21 O 0.000000 22 H 3.287948 0.000000 23 H 2.181005 2.602529 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328745 0.9154504 0.8919682 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.2555234389 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0407740 ==== Energy= 4.077404057E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843541 0.000043198 0.000466851 2 6 -0.000870843 -0.000036914 0.000494470 3 6 -0.005911102 0.000004745 0.003487122 4 6 -0.005126171 -0.000058671 0.002983585 5 6 -0.005158223 0.000028316 0.002994100 6 6 -0.005949292 -0.000024484 0.003489089 7 1 0.000088017 0.000004018 -0.000046903 8 1 0.000084039 -0.000002076 -0.000042963 9 1 -0.000736869 0.000007939 0.000440442 10 1 -0.000374202 -0.000066991 0.000014021 11 1 -0.000377138 0.000061232 0.000016848 12 1 -0.000742341 -0.000009920 0.000440560 13 1 -0.000288332 0.000026437 0.000330826 14 1 -0.000293380 -0.000026225 0.000332036 15 6 0.005477946 -0.000031153 -0.003513243 16 6 0.005467330 0.000028982 -0.003512114 17 6 0.002061515 0.000021553 -0.000379010 18 1 0.000220217 0.000001955 0.000387981 19 1 -0.000249280 0.000002976 -0.000121935 20 8 0.006324062 -0.000041924 -0.003843824 21 8 0.006260270 0.000068113 -0.003810365 22 1 0.000468465 -0.000002611 -0.000302928 23 1 0.000468852 0.000001503 -0.000304645 ------------------------------------------------------------------- Cartesian Forces: Max 0.006324062 RMS 0.002309091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000216 at pt 45 Maximum DWI gradient std dev = 0.001121503 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 6.92593 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.094040 -0.697895 -0.662775 2 6 10061000 -2.095653 0.689498 -0.664275 3 6 10061000 -1.470354 1.419460 0.339320 4 6 10061003 -0.869298 0.774421 1.559002 5 6 10061003 -0.869510 -0.775139 1.561589 6 6 10061000 -1.466567 -1.424165 0.342125 7 1 10011000 -2.553465 -1.226763 -1.487992 8 1 10011000 -2.556603 1.215500 -1.490471 9 1 10011000 -1.449775 2.499173 0.263288 10 1 10011000 0.159784 1.156721 1.698453 11 1 10011000 0.158932 -1.157391 1.705844 12 1 10011000 -1.443020 -2.503965 0.268245 13 1 10011000 -1.444823 1.131792 2.438907 14 1 10011000 -1.448233 -1.129467 2.440619 15 6 10061000 1.008514 -0.668246 -1.263790 16 6 10061000 1.016242 0.687285 -1.257650 17 6 10061003 2.375325 -0.005766 0.373232 18 1 10011000 3.474024 -0.011919 0.213003 19 1 10011000 2.176864 -0.008810 1.464021 20 8 10081000 1.793998 -1.162862 -0.241187 21 8 10081000 1.808373 1.163493 -0.231467 22 1 10011000 0.454045 -1.285448 -1.957709 23 1 10011000 0.468308 1.317065 -1.945446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387395 0.000000 3 C 2.424123 1.389621 0.000000 4 C 2.933258 2.540496 1.504980 0.000000 5 C 2.540322 2.933097 2.582870 1.549563 0.000000 6 C 1.389609 2.424079 2.843629 2.582886 1.504927 7 H 1.082477 2.135453 3.393331 4.015636 3.512778 8 H 2.135445 1.082475 2.137679 3.512952 4.015469 9 H 3.390268 2.133648 1.082582 2.233964 3.569791 10 H 3.754294 3.299663 2.138603 1.106621 2.193231 11 H 3.301117 3.756543 3.340976 2.193335 1.106625 12 H 2.133662 3.390240 3.924164 3.569738 2.233941 13 H 3.659190 3.201397 2.119355 1.110484 2.176478 14 H 3.199121 3.656248 3.303479 2.176512 1.110479 15 C 3.160371 3.440747 3.615697 3.684511 3.394285 16 C 3.456365 3.167963 3.044594 3.390632 3.693623 17 C 4.639782 4.642138 4.101422 3.541514 3.540209 18 H 5.678106 5.681804 5.148948 4.614595 4.611667 19 H 4.820656 4.824073 4.075182 3.146677 3.142798 20 O 3.938372 4.328929 4.202543 3.753251 3.239538 21 O 4.345069 3.956439 3.337868 3.244546 3.760905 22 H 2.918015 3.474816 4.036853 4.285039 3.794427 23 H 3.502990 2.934133 2.998175 3.790094 4.297251 6 7 8 9 10 6 C 0.000000 7 H 2.137672 0.000000 8 H 3.393290 2.442266 0.000000 9 H 3.924166 4.262360 2.438966 0.000000 10 H 3.338505 4.816238 4.189445 2.540188 0.000000 11 H 2.138491 4.190764 4.818835 4.247277 2.314124 12 H 1.082581 2.438996 4.262343 5.003145 4.244419 13 H 3.306037 4.713004 4.084491 2.569645 1.767386 14 H 2.119165 4.082278 4.709652 4.231761 2.891916 15 C 3.045720 3.612465 4.038557 4.290418 3.581303 16 C 3.630681 4.057024 3.619177 3.417225 3.113268 17 C 4.095480 5.408138 5.411912 4.573641 2.831291 18 H 5.140093 6.379644 6.385675 5.527377 3.815294 19 H 4.066507 5.707347 5.712589 4.569929 2.341374 20 O 3.322623 4.523168 5.113223 4.918034 3.437052 21 O 4.213101 5.130088 4.543216 3.555889 2.538205 22 H 2.999539 3.044536 3.941708 4.783379 4.406620 23 H 4.060920 3.976360 3.060622 3.155143 3.660451 11 12 13 14 15 11 H 0.000000 12 H 2.538937 0.000000 13 H 2.889597 4.234442 0.000000 14 H 1.767386 2.570697 2.261262 0.000000 15 C 3.127264 3.424474 4.792595 4.468891 0.000000 16 C 3.594455 4.308179 4.463066 4.801189 1.355566 17 C 2.830988 4.564184 4.489385 4.489587 2.233135 18 H 3.811891 5.512773 5.518856 5.517227 2.947952 19 H 2.334474 4.556231 3.920203 3.918029 3.039877 20 O 2.542519 3.540673 4.789395 4.207762 1.381068 21 O 3.443884 4.926613 4.208941 4.796164 2.249607 22 H 3.677650 3.168362 5.364604 4.794610 1.081618 23 H 4.421602 4.811847 4.787165 5.375520 2.167472 16 17 18 19 20 16 C 0.000000 17 C 2.233204 0.000000 18 H 2.948287 1.110338 0.000000 19 H 3.039586 1.108700 1.802131 0.000000 20 O 2.249699 1.433291 2.086491 2.094315 0.000000 21 O 1.381049 1.433270 2.086514 2.093982 2.326420 22 H 2.167446 3.280577 3.931175 4.038087 2.181043 23 H 1.081628 3.280680 3.931848 4.037521 3.288160 21 22 23 21 O 0.000000 22 H 3.288073 0.000000 23 H 2.181073 2.602581 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7295728 0.9088937 0.8865999 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.1127022295 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0396128 ==== Energy= 3.961282834E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000821101 0.000032495 0.000457156 2 6 -0.000842292 -0.000026159 0.000479640 3 6 -0.005350947 0.000002696 0.003115367 4 6 -0.004758379 -0.000050807 0.002725449 5 6 -0.004789917 0.000022223 0.002735485 6 6 -0.005384307 -0.000019941 0.003115536 7 1 0.000081386 0.000003776 -0.000042094 8 1 0.000078290 -0.000001940 -0.000038872 9 1 -0.000648391 0.000005296 0.000383215 10 1 -0.000352067 -0.000059620 0.000031930 11 1 -0.000355066 0.000054113 0.000034966 12 1 -0.000653132 -0.000006987 0.000383035 13 1 -0.000282947 0.000022837 0.000293714 14 1 -0.000288247 -0.000022571 0.000294571 15 6 0.004916486 -0.000023530 -0.003085209 16 6 0.004906541 0.000020781 -0.003085665 17 6 0.002023194 0.000020036 -0.000459998 18 1 0.000207218 0.000001939 0.000330451 19 1 -0.000204397 0.000002657 -0.000122668 20 8 0.005865276 -0.000035456 -0.003517346 21 8 0.005805199 0.000059354 -0.003489488 22 1 0.000423693 -0.000001954 -0.000268739 23 1 0.000423909 0.000000762 -0.000270438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005865276 RMS 0.002106144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000193 at pt 45 Maximum DWI gradient std dev = 0.001152572 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 7.14380 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.095658 -0.697816 -0.661891 2 6 10061000 -2.097307 0.689431 -0.663350 3 6 10061000 -1.480424 1.419460 0.345171 4 6 10061003 -0.878399 0.774323 1.564164 5 6 10061003 -0.878672 -0.775096 1.566770 6 6 10061000 -1.476699 -1.424197 0.347975 7 1 10011000 -2.551675 -1.226704 -1.488987 8 1 10011000 -2.554877 1.215482 -1.491396 9 1 10011000 -1.464148 2.499418 0.271738 10 1 10011000 0.151923 1.155408 1.699295 11 1 10011000 0.150996 -1.156204 1.706759 12 1 10011000 -1.457497 -2.504249 0.276689 13 1 10011000 -1.451478 1.132298 2.445482 14 1 10011000 -1.455014 -1.129965 2.447209 15 6 10061000 1.017753 -0.668295 -1.269526 16 6 10061000 1.025462 0.687328 -1.263388 17 6 10061003 2.379286 -0.005727 0.372243 18 1 10011000 3.479122 -0.011876 0.220138 19 1 10011000 2.172455 -0.008752 1.461479 20 8 10081000 1.802385 -1.162912 -0.246190 21 8 10081000 1.816673 1.163577 -0.236432 22 1 10011000 0.463549 -1.285479 -1.963659 23 1 10011000 0.477815 1.317067 -1.951436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.423952 1.389460 0.000000 4 C 2.933298 2.540623 1.504853 0.000000 5 C 2.540464 2.933146 2.582729 1.549422 0.000000 6 C 1.389449 2.423913 2.843661 2.582745 1.504803 7 H 1.082480 2.135346 3.393213 4.015682 3.512911 8 H 2.135338 1.082479 2.137530 3.513068 4.015525 9 H 3.390099 2.133385 1.082574 2.233701 3.569640 10 H 3.749834 3.295187 2.137272 1.106819 2.192381 11 H 3.296677 3.752153 3.339086 2.192469 1.106823 12 H 2.133397 3.390077 3.924374 3.569592 2.233678 13 H 3.663339 3.205941 2.120049 1.110534 2.176785 14 H 3.203698 3.660372 3.304358 2.176825 1.110529 15 C 3.172290 3.451735 3.634124 3.702208 3.413564 16 C 3.467248 3.179896 3.066421 3.409884 3.711362 17 C 4.644733 4.647105 4.114517 3.555512 3.554310 18 H 5.685654 5.689371 5.163473 4.627365 4.624532 19 H 4.816669 4.820086 4.077923 3.151422 3.147658 20 O 3.947640 4.337372 4.218434 3.770526 3.259647 21 O 4.353405 3.965642 3.357765 3.264518 3.778212 22 H 2.930783 3.485550 4.052952 4.299901 3.811297 23 H 3.513608 2.946922 3.019865 3.807011 4.312190 6 7 8 9 10 6 C 0.000000 7 H 2.137523 0.000000 8 H 3.393178 2.442189 0.000000 9 H 3.924376 4.262259 2.438611 0.000000 10 H 3.336591 4.811345 4.184600 2.540859 0.000000 11 H 2.137173 4.185952 4.814025 4.246356 2.311624 12 H 1.082572 2.438639 4.262249 5.003674 4.243481 13 H 3.306938 4.717560 4.089427 2.567944 1.768678 14 H 2.119865 4.087257 4.714174 4.231451 2.892154 15 C 3.067571 3.619503 4.044939 4.309261 3.590189 16 C 3.649087 4.063289 3.626260 3.440703 3.124045 17 C 4.108682 5.410115 5.413914 4.588882 2.840854 18 H 5.154722 6.384937 6.391001 5.544833 3.823704 19 H 4.069362 5.701409 5.706653 4.575072 2.344008 20 O 3.342708 4.528405 5.117913 4.934688 3.447252 21 O 4.228996 5.134667 4.548415 3.578616 2.553135 22 H 3.021168 3.052923 3.948257 4.799839 4.412740 23 H 4.077002 3.982767 3.069068 3.179886 3.668811 11 12 13 14 15 11 H 0.000000 12 H 2.539602 0.000000 13 H 2.889788 4.234168 0.000000 14 H 1.768678 2.569012 2.262267 0.000000 15 C 3.138088 3.447952 4.810460 4.487966 0.000000 16 C 3.603481 4.327018 4.482069 4.819113 1.355659 17 C 2.840741 4.579591 4.502019 4.502361 2.233422 18 H 3.820465 5.530401 5.529205 5.527719 2.950986 19 H 2.337328 4.561555 3.924684 3.922667 3.037552 20 O 2.557565 3.563624 4.806320 4.226835 1.381127 21 O 3.454252 4.943323 4.227819 4.813129 2.249736 22 H 3.685970 3.192958 5.380845 4.812570 1.081610 23 H 4.427897 4.828295 4.805122 5.391834 2.167532 16 17 18 19 20 16 C 0.000000 17 C 2.233485 0.000000 18 H 2.951302 1.110321 0.000000 19 H 3.037272 1.108704 1.802309 0.000000 20 O 2.249820 1.433301 2.086575 2.094080 0.000000 21 O 1.381111 1.433280 2.086596 2.093762 2.326554 22 H 2.167509 3.280893 3.935063 4.035092 2.181102 23 H 1.081619 3.280985 3.935691 4.034550 3.288259 21 22 23 21 O 0.000000 22 H 3.288182 0.000000 23 H 2.181133 2.602614 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7264396 0.9023427 0.8811744 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.9699272598 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0385569 ==== Energy= 3.855687176E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000803419 0.000024267 0.000446265 2 6 -0.000819686 -0.000018055 0.000464643 3 6 -0.004833651 -0.000000692 0.002775732 4 6 -0.004407723 -0.000044624 0.002485842 5 6 -0.004438395 0.000018053 0.002495282 6 6 -0.004862630 -0.000014375 0.002774397 7 1 0.000072853 0.000003490 -0.000036570 8 1 0.000070470 -0.000001771 -0.000033927 9 1 -0.000570856 0.000003244 0.000333381 10 1 -0.000330187 -0.000053027 0.000046474 11 1 -0.000333198 0.000047811 0.000049643 12 1 -0.000574958 -0.000004691 0.000332980 13 1 -0.000275564 0.000019711 0.000260428 14 1 -0.000280989 -0.000019389 0.000260986 15 6 0.004419178 -0.000017991 -0.002713262 16 6 0.004409743 0.000014713 -0.002714773 17 6 0.001978893 0.000018514 -0.000523204 18 1 0.000195303 0.000001905 0.000277867 19 1 -0.000163030 0.000002350 -0.000121436 20 8 0.005419689 -0.000028718 -0.003203490 21 8 0.005363413 0.000050522 -0.003180307 22 1 0.000382348 -0.000001528 -0.000237660 23 1 0.000382394 0.000000281 -0.000239290 ------------------------------------------------------------------- Cartesian Forces: Max 0.005419689 RMS 0.001918909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 45 Maximum DWI gradient std dev = 0.001182700 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 7.36167 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.097403 -0.697745 -0.660942 2 6 10061000 -2.099083 0.689374 -0.662363 3 6 10061000 -1.490422 1.419454 0.350902 4 6 10061003 -0.887667 0.774229 1.569343 5 6 10061003 -0.888006 -0.775057 1.571969 6 6 10061000 -1.486756 -1.424222 0.353702 7 1 10011000 -2.549947 -1.226647 -1.489938 8 1 10011000 -2.553203 1.215467 -1.492284 9 1 10011000 -1.478077 2.499616 0.279829 10 1 10011000 0.143826 1.154119 1.700555 11 1 10011000 0.142817 -1.155044 1.708104 12 1 10011000 -1.471525 -2.504484 0.284767 13 1 10011000 -1.458585 1.132776 2.451889 14 1 10011000 -1.462262 -1.130433 2.453626 15 6 10061000 1.026899 -0.668338 -1.275081 16 6 10061000 1.034588 0.687363 -1.268947 17 6 10061003 2.383543 -0.005688 0.371037 18 1 10011000 3.484410 -0.011829 0.226698 19 1 10011000 2.168621 -0.008696 1.458717 20 8 10081000 1.810900 -1.162957 -0.251194 21 8 10081000 1.825099 1.163656 -0.241402 22 1 10011000 0.472978 -1.285506 -1.969443 23 1 10011000 0.487244 1.317060 -1.957262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387121 0.000000 3 C 2.423796 1.389313 0.000000 4 C 2.933315 2.540717 1.504736 0.000000 5 C 2.540572 2.933174 2.582594 1.549288 0.000000 6 C 1.389302 2.423762 2.843680 2.582611 1.504690 7 H 1.082483 2.135251 3.393102 4.015704 3.513012 8 H 2.135243 1.082482 2.137392 3.513155 4.015559 9 H 3.389945 2.133155 1.082567 2.233471 3.569495 10 H 3.745554 3.290898 2.136056 1.107028 2.191560 11 H 3.292428 3.747947 3.337291 2.191631 1.107032 12 H 2.133165 3.389928 3.924541 3.569451 2.233450 13 H 3.667235 3.210204 2.120695 1.110581 2.177073 14 H 3.207983 3.664236 3.305173 2.177120 1.110576 15 C 3.184226 3.462740 3.652342 3.719854 3.432775 16 C 3.478155 3.191839 3.087967 3.429067 3.729054 17 C 4.650032 4.652414 4.127837 3.570017 3.568921 18 H 5.693419 5.697149 5.178122 4.640650 4.637919 19 H 4.813180 4.816594 4.081111 3.156914 3.153269 20 O 3.957163 4.346050 4.234394 3.788048 3.280013 21 O 4.361977 3.975092 3.377712 3.284745 3.795769 22 H 2.943552 3.496299 4.068876 4.314727 3.828112 23 H 3.524243 2.959703 3.041261 3.823872 4.327094 6 7 8 9 10 6 C 0.000000 7 H 2.137386 0.000000 8 H 3.393071 2.442118 0.000000 9 H 3.924543 4.262161 2.438302 0.000000 10 H 3.334765 4.806632 4.179946 2.541534 0.000000 11 H 2.135971 4.181337 4.809400 4.245445 2.309176 12 H 1.082566 2.438327 4.262156 5.004106 4.242545 13 H 3.307782 4.721859 4.094084 2.566413 1.769937 14 H 2.120517 4.091945 4.718432 4.231182 2.892372 15 C 3.089136 3.626527 4.051300 4.327653 3.599386 16 C 3.667282 4.069541 3.633320 3.463589 3.135165 17 C 4.122105 5.412327 5.416146 4.604017 2.851158 18 H 5.169475 6.390312 6.396399 5.562054 3.832909 19 H 4.072660 5.695863 5.701105 4.580372 2.347429 20 O 3.362840 4.533820 5.122752 4.951140 3.457933 21 O 4.244955 5.139398 4.553780 3.601033 2.568651 22 H 3.042500 3.061284 3.954784 4.815909 4.419163 23 H 4.092904 3.989156 3.077473 3.203982 3.677515 11 12 13 14 15 11 H 0.000000 12 H 2.540271 0.000000 13 H 2.889953 4.233940 0.000000 14 H 1.769940 2.567498 2.263213 0.000000 15 C 3.149266 3.470833 4.828245 4.506962 0.000000 16 C 3.612831 4.345402 4.500991 4.836961 1.355737 17 C 2.851248 4.594885 4.515306 4.515799 2.233672 18 H 3.829849 5.547791 5.540288 5.538957 2.953930 19 H 2.340980 4.567032 3.930137 3.928289 3.035178 20 O 2.573210 3.586260 4.823544 4.246257 1.381177 21 O 3.465114 4.959822 4.247040 4.830399 2.249848 22 H 3.694642 3.216903 5.396962 4.830398 1.081603 23 H 4.434506 4.844345 4.822948 5.408025 2.167581 16 17 18 19 20 16 C 0.000000 17 C 2.233730 0.000000 18 H 2.954226 1.110306 0.000000 19 H 3.034910 1.108714 1.802548 0.000000 20 O 2.249926 1.433305 2.086651 2.093819 0.000000 21 O 1.381163 1.433285 2.086670 2.093519 2.326676 22 H 2.167559 3.281165 3.938783 4.032088 2.181154 23 H 1.081611 3.281248 3.939370 4.031572 3.288346 21 22 23 21 O 0.000000 22 H 3.288275 0.000000 23 H 2.181185 2.602634 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7234716 0.8957983 0.8756955 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.8271069030 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0375974 ==== Energy= 3.759744141E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000788600 0.000017941 0.000434575 2 6 -0.000801040 -0.000011957 0.000449704 3 6 -0.004355926 -0.000004323 0.002466044 4 6 -0.004073478 -0.000039566 0.002263107 5 6 -0.004102997 0.000015140 0.002271908 6 6 -0.004380924 -0.000008813 0.002463521 7 1 0.000063095 0.000003185 -0.000030672 8 1 0.000061266 -0.000001586 -0.000028489 9 1 -0.000502553 0.000001678 0.000289827 10 1 -0.000308695 -0.000047042 0.000058015 11 1 -0.000311678 0.000042142 0.000061252 12 1 -0.000506089 -0.000002917 0.000289268 13 1 -0.000266556 0.000016988 0.000230508 14 1 -0.000271998 -0.000016615 0.000230819 15 6 0.003976526 -0.000013932 -0.002388982 16 6 0.003967485 0.000010198 -0.002391128 17 6 0.001926331 0.000016998 -0.000568875 18 1 0.000184154 0.000001853 0.000230761 19 1 -0.000125824 0.000002063 -0.000118513 20 8 0.004990632 -0.000022340 -0.002905580 21 8 0.004938147 0.000042180 -0.002886244 22 1 0.000344418 -0.000001248 -0.000209652 23 1 0.000344303 -0.000000028 -0.000211175 ------------------------------------------------------------------- Cartesian Forces: Max 0.004990632 RMS 0.001746007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.001211545 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 7.57954 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.099291 -0.697682 -0.659925 2 6 10061000 -2.100997 0.689325 -0.661312 3 6 10061000 -1.500336 1.419442 0.356506 4 6 10061003 -0.897093 0.774137 1.574534 5 6 10061003 -0.897502 -0.775022 1.577180 6 6 10061000 -1.496725 -1.424239 0.359300 7 1 10011000 -2.548335 -1.226593 -1.490819 8 1 10011000 -2.551636 1.215456 -1.493107 9 1 10011000 -1.491584 2.499772 0.287575 10 1 10011000 0.135504 1.152855 1.702232 11 1 10011000 0.134407 -1.153913 1.709874 12 1 10011000 -1.485126 -2.504675 0.292496 13 1 10011000 -1.466134 1.133227 2.458126 14 1 10011000 -1.469965 -1.130872 2.459866 15 6 10061000 1.035970 -0.668376 -1.280472 16 6 10061000 1.043637 0.687392 -1.274344 17 6 10061003 2.388096 -0.005649 0.369619 18 1 10011000 3.489894 -0.011779 0.232665 19 1 10011000 2.165394 -0.008642 1.455752 20 8 10081000 1.819524 -1.162995 -0.256186 21 8 10081000 1.833632 1.163728 -0.246362 22 1 10011000 0.482329 -1.285530 -1.975060 23 1 10011000 0.496590 1.317048 -1.962922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387008 0.000000 3 C 2.423652 1.389179 0.000000 4 C 2.933314 2.540784 1.504630 0.000000 5 C 2.540653 2.933183 2.582464 1.549161 0.000000 6 C 1.389169 2.423622 2.843684 2.582480 1.504587 7 H 1.082485 2.135167 3.392995 4.015708 3.513088 8 H 2.135159 1.082484 2.137268 3.513217 4.015573 9 H 3.389804 2.132953 1.082563 2.233271 3.569354 10 H 3.741468 3.286813 2.134952 1.107245 2.190764 11 H 3.288389 3.743939 3.335587 2.190818 1.107250 12 H 2.132963 3.389791 3.924668 3.569315 2.233252 13 H 3.670879 3.214187 2.121296 1.110626 2.177343 14 H 3.211978 3.667843 3.305926 2.177396 1.110621 15 C 3.196217 3.473798 3.670358 3.737464 3.451936 16 C 3.489117 3.203831 3.109239 3.448197 3.746714 17 C 4.655697 4.658086 4.141371 3.585017 3.584032 18 H 5.701418 5.705156 5.192891 4.654453 4.651828 19 H 4.810240 4.813649 4.084770 3.163176 3.159654 20 O 3.966942 4.354963 4.250393 3.805788 3.300603 21 O 4.370785 3.984790 3.397673 3.305193 3.813548 22 H 2.956334 3.507073 4.084609 4.329509 3.844862 23 H 3.534902 2.972488 3.062343 3.840664 4.341954 6 7 8 9 10 6 C 0.000000 7 H 2.137262 0.000000 8 H 3.392969 2.442052 0.000000 9 H 3.924670 4.262066 2.438033 0.000000 10 H 3.333024 4.802119 4.175504 2.542215 0.000000 11 H 2.134881 4.176940 4.804979 4.244549 2.306781 12 H 1.082562 2.438057 4.262065 5.004453 4.241618 13 H 3.308570 4.725895 4.098453 2.565032 1.771159 14 H 2.121122 4.096335 4.722421 4.230945 2.892568 15 C 3.110422 3.633606 4.057703 4.345626 3.608913 16 C 3.685270 4.075839 3.640426 3.485923 3.146644 17 C 4.135739 5.414821 5.418653 4.619067 2.862195 18 H 5.184346 6.395809 6.401912 5.579070 3.842907 19 H 4.076425 5.690776 5.696013 4.585878 2.351656 20 O 3.382984 4.539444 5.127772 4.967391 3.469076 21 O 4.260948 5.144312 4.559345 3.623143 2.584720 22 H 3.063516 3.069672 3.961332 4.831600 4.425889 23 H 4.108609 3.995567 3.085893 3.227447 3.686556 11 12 13 14 15 11 H 0.000000 12 H 2.540946 0.000000 13 H 2.890090 4.233750 0.000000 14 H 1.771166 2.566137 2.264103 0.000000 15 C 3.160812 3.493158 4.845969 4.525898 0.000000 16 C 3.622521 4.363361 4.519851 4.854751 1.355803 17 C 2.862500 4.610090 4.529237 4.529889 2.233888 18 H 3.840041 5.564974 5.552111 5.550946 2.956762 19 H 2.345449 4.572706 3.936575 3.934906 3.032783 20 O 2.589420 3.608583 4.841041 4.265995 1.381219 21 O 3.476447 4.976113 4.266573 4.847949 2.249945 22 H 3.703662 3.240217 5.412951 4.848087 1.081596 23 H 4.441424 4.860007 4.840635 5.424086 2.167619 16 17 18 19 20 16 C 0.000000 17 C 2.233940 0.000000 18 H 2.957040 1.110294 0.000000 19 H 3.032528 1.108733 1.802846 0.000000 20 O 2.250017 1.433303 2.086722 2.093535 0.000000 21 O 1.381208 1.433284 2.086740 2.093253 2.326786 22 H 2.167600 3.281397 3.942327 4.029097 2.181200 23 H 1.081603 3.281473 3.942872 4.028609 3.288420 21 22 23 21 O 0.000000 22 H 3.288356 0.000000 23 H 2.181230 2.602645 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206644 0.8892619 0.8701670 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.6841692436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0367267 ==== Energy= 3.672665601E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775110 0.000013087 0.000422255 2 6 -0.000784693 -0.000007389 0.000434834 3 6 -0.003915133 -0.000007543 0.002184370 4 6 -0.003754984 -0.000035243 0.002055889 5 6 -0.003783141 0.000013018 0.002064055 6 6 -0.003936494 -0.000003859 0.002180954 7 1 0.000052740 0.000002879 -0.000024715 8 1 0.000051322 -0.000001403 -0.000022893 9 1 -0.000442075 0.000000516 0.000251631 10 1 -0.000287689 -0.000041548 0.000066853 11 1 -0.000290616 0.000036977 0.000070104 12 1 -0.000445100 -0.000001573 0.000250963 13 1 -0.000256202 0.000014618 0.000203591 14 1 -0.000261574 -0.000014195 0.000203702 15 6 0.003580546 -0.000010934 -0.002105309 16 6 0.003571820 0.000006828 -0.002107762 17 6 0.001864247 0.000015500 -0.000597812 18 1 0.000173495 0.000001785 0.000189367 19 1 -0.000093137 0.000001799 -0.000114192 20 8 0.004580602 -0.000016698 -0.002625760 21 8 0.004531832 0.000034658 -0.002609545 22 1 0.000309804 -0.000001058 -0.000184594 23 1 0.000309542 -0.000000223 -0.000185987 ------------------------------------------------------------------- Cartesian Forces: Max 0.004580602 RMS 0.001586265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 45 Maximum DWI gradient std dev = 0.001239619 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 7.79741 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.101338 -0.697624 -0.658835 2 6 10061000 -2.103067 0.689283 -0.660192 3 6 10061000 -1.510151 1.419421 0.361977 4 6 10061003 -0.906667 0.774047 1.579731 5 6 10061003 -0.907148 -0.774988 1.582398 6 6 10061000 -1.506592 -1.424246 0.364762 7 1 10011000 -2.546887 -1.226543 -1.491608 8 1 10011000 -2.550229 1.215448 -1.493842 9 1 10011000 -1.504686 2.499892 0.294990 10 1 10011000 0.126968 1.151617 1.704321 11 1 10011000 0.125776 -1.152812 1.712065 12 1 10011000 -1.498315 -2.504827 0.299889 13 1 10011000 -1.474114 1.133651 2.464192 14 1 10011000 -1.478112 -1.131281 2.465930 15 6 10061000 1.044983 -0.668410 -1.285716 16 6 10061000 1.052627 0.687414 -1.279594 17 6 10061003 2.392943 -0.005609 0.368000 18 1 10011000 3.495578 -0.011726 0.238033 19 1 10011000 2.162789 -0.008591 1.452606 20 8 10081000 1.828243 -1.163026 -0.261155 21 8 10081000 1.842258 1.163793 -0.251300 22 1 10011000 0.491602 -1.285553 -1.980513 23 1 10011000 0.505854 1.317030 -1.968416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386909 0.000000 3 C 2.423519 1.389058 0.000000 4 C 2.933297 2.540829 1.504534 0.000000 5 C 2.540709 2.933176 2.582338 1.549037 0.000000 6 C 1.389048 2.423493 2.843671 2.582354 1.504496 7 H 1.082487 2.135092 3.392894 4.015695 3.513141 8 H 2.135084 1.082486 2.137155 3.513258 4.015570 9 H 3.389674 2.132777 1.082559 2.233098 3.569217 10 H 3.737587 3.282945 2.133955 1.107467 2.189993 11 H 3.284571 3.740141 3.333973 2.190031 1.107473 12 H 2.132785 3.389664 3.924758 3.569181 2.233081 13 H 3.674273 3.217890 2.121855 1.110668 2.177594 14 H 3.215685 3.671193 3.306619 2.177653 1.110663 15 C 3.208297 3.484942 3.688176 3.755050 3.471059 16 C 3.500167 3.215908 3.130243 3.467286 3.764351 17 C 4.661742 4.664135 4.155104 3.600497 3.599626 18 H 5.709668 5.713409 5.207770 4.668764 4.666250 19 H 4.807883 4.811286 4.088910 3.170212 3.166817 20 O 3.976979 4.364112 4.266404 3.823722 3.321390 21 O 4.379830 3.994739 3.417617 3.325833 3.831522 22 H 2.969146 3.517887 4.100141 4.344242 3.861543 23 H 3.545601 2.985295 3.083099 3.857382 4.356765 6 7 8 9 10 6 C 0.000000 7 H 2.137150 0.000000 8 H 3.392871 2.441994 0.000000 9 H 3.924759 4.261975 2.437801 0.000000 10 H 3.331368 4.797824 4.171295 2.542902 0.000000 11 H 2.133900 4.172780 4.800781 4.243672 2.304442 12 H 1.082558 2.437823 4.261977 5.004726 4.240703 13 H 3.309305 4.729663 4.102529 2.563783 1.772340 14 H 2.121685 4.100423 4.726137 4.230734 2.892742 15 C 3.131437 3.640801 4.064207 4.363207 3.618780 16 C 3.703055 4.082240 3.647642 3.507739 3.158493 17 C 4.149568 5.417633 5.421474 4.634045 2.873946 18 H 5.199325 6.401471 6.407584 5.595901 3.853687 19 H 4.080667 5.686199 5.691429 4.591616 2.356695 20 O 3.403107 4.545307 5.132999 4.983441 3.480662 21 O 4.276947 5.149434 4.565142 3.644945 2.601312 22 H 3.084206 3.078137 3.967945 4.846923 4.432917 23 H 4.124107 4.002042 3.094379 3.250299 3.695932 11 12 13 14 15 11 H 0.000000 12 H 2.541625 0.000000 13 H 2.890200 4.233594 0.000000 14 H 1.772352 2.564911 2.264937 0.000000 15 C 3.172740 3.514959 4.863649 4.544789 0.000000 16 C 3.632562 4.380922 4.538665 4.872499 1.355859 17 C 2.874479 4.625215 4.543794 4.544613 2.234072 18 H 3.851028 5.581966 5.564666 5.563679 2.959470 19 H 2.350741 4.578606 3.943994 3.942515 3.030389 20 O 2.606165 3.630591 4.858787 4.286022 1.381256 21 O 3.488233 4.992195 4.286389 4.865754 2.250029 22 H 3.713028 3.262918 5.428811 4.865637 1.081590 23 H 4.448654 4.875294 4.858181 5.440016 2.167651 16 17 18 19 20 16 C 0.000000 17 C 2.234120 0.000000 18 H 2.959730 1.110285 0.000000 19 H 3.030149 1.108760 1.803198 0.000000 20 O 2.250095 1.433295 2.086789 2.093231 0.000000 21 O 1.381247 1.433279 2.086806 2.092970 2.326882 22 H 2.167633 3.281595 3.945688 4.026140 2.181241 23 H 1.081597 3.281664 3.946196 4.025680 3.288485 21 22 23 21 O 0.000000 22 H 3.288425 0.000000 23 H 2.181271 2.602649 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7180126 0.8827353 0.8645931 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.5410652508 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0359374 ==== Energy= 3.593736211E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761676 0.000009380 0.000409285 2 6 -0.000769220 -0.000004004 0.000419877 3 6 -0.003509091 -0.000010029 0.001928933 4 6 -0.003451671 -0.000031401 0.001863068 5 6 -0.003478338 0.000011379 0.001870634 6 6 -0.003527109 0.000000198 0.001924875 7 1 0.000042316 0.000002583 -0.000018955 8 1 0.000041188 -0.000001230 -0.000017413 9 1 -0.000388307 -0.000000312 0.000218050 10 1 -0.000267242 -0.000036478 0.000073252 11 1 -0.000270093 0.000032237 0.000076480 12 1 -0.000390861 -0.000000586 0.000217311 13 1 -0.000244720 0.000012557 0.000179381 14 1 -0.000249959 -0.000012088 0.000179328 15 6 0.003224617 -0.000008700 -0.001856345 16 6 0.003216161 0.000004314 -0.001858853 17 6 0.001792347 0.000014035 -0.000611354 18 1 0.000163117 0.000001704 0.000153647 19 1 -0.000065067 0.000001559 -0.000108773 20 8 0.004191251 -0.000011959 -0.002365146 21 8 0.004146073 0.000028104 -0.002351423 22 1 0.000278337 -0.000000925 -0.000162306 23 1 0.000277946 -0.000000339 -0.000163552 ------------------------------------------------------------------- Cartesian Forces: Max 0.004191251 RMS 0.001438659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 45 Maximum DWI gradient std dev = 0.001268075 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 8.01528 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.103559 -0.697573 -0.657670 2 6 10061000 -2.105307 0.689247 -0.658997 3 6 10061000 -1.519856 1.419394 0.367310 4 6 10061003 -0.916378 0.773959 1.584929 5 6 10061003 -0.916935 -0.774956 1.587618 6 6 10061000 -1.516345 -1.424245 0.370082 7 1 10011000 -2.545648 -1.226495 -1.492286 8 1 10011000 -2.549024 1.215444 -1.494469 9 1 10011000 -1.517390 2.499980 0.302083 10 1 10011000 0.118230 1.150410 1.706812 11 1 10011000 0.116937 -1.151743 1.714669 12 1 10011000 -1.511100 -2.504946 0.306956 13 1 10011000 -1.482509 1.134051 2.470084 14 1 10011000 -1.486686 -1.131663 2.471815 15 6 10061000 1.053950 -0.668440 -1.290825 16 6 10061000 1.061570 0.687432 -1.284710 17 6 10061003 2.398075 -0.005570 0.366193 18 1 10011000 3.501462 -0.011670 0.242818 19 1 10011000 2.160806 -0.008543 1.449300 20 8 10081000 1.837046 -1.163051 -0.266093 21 8 10081000 1.850965 1.163852 -0.256210 22 1 10011000 0.500803 -1.285574 -1.985807 23 1 10011000 0.515040 1.317008 -1.973753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386821 0.000000 3 C 2.423395 1.388947 0.000000 4 C 2.933268 2.540853 1.504449 0.000000 5 C 2.540745 2.933155 2.582216 1.548918 0.000000 6 C 1.388938 2.423371 2.843642 2.582231 1.504414 7 H 1.082489 2.135026 3.392797 4.015668 3.513175 8 H 2.135019 1.082488 2.137055 3.513280 4.015553 9 H 3.389553 2.132623 1.082557 2.232949 3.569084 10 H 3.733921 3.279306 2.133060 1.107693 2.189249 11 H 3.280986 3.736563 3.332448 2.189270 1.107701 12 H 2.132630 3.389545 3.924814 3.569052 2.232934 13 H 3.677417 3.221316 2.122375 1.110707 2.177827 14 H 3.219107 3.674288 3.307254 2.177892 1.110704 15 C 3.220497 3.496202 3.705799 3.772621 3.490153 16 C 3.511333 3.228100 3.150984 3.486344 3.781974 17 C 4.668177 4.670572 4.169018 3.616432 3.615678 18 H 5.718182 5.721924 5.222746 4.683565 4.681167 19 H 4.806132 4.809527 4.093529 3.178013 3.174746 20 O 3.987276 4.373503 4.282407 3.841827 3.342345 21 O 4.389116 4.004945 3.437516 3.346640 3.849669 22 H 2.982012 3.528761 4.115468 4.358926 3.878153 23 H 3.556357 2.998147 3.103524 3.874026 4.371524 6 7 8 9 10 6 C 0.000000 7 H 2.137050 0.000000 8 H 3.392777 2.441943 0.000000 9 H 3.924815 4.261888 2.437601 0.000000 10 H 3.329795 4.793762 4.167334 2.543591 0.000000 11 H 2.133022 4.168873 4.796821 4.242819 2.302168 12 H 1.082556 2.437621 4.261892 5.004933 4.239805 13 H 3.309990 4.733161 4.106307 2.562657 1.773476 14 H 2.122208 4.104204 4.729575 4.230546 2.892896 15 C 3.152186 3.648166 4.070862 4.380415 3.628997 16 C 3.720641 4.088792 3.655022 3.529062 3.170717 17 C 4.163574 5.420793 5.424641 4.648952 2.886389 18 H 5.214399 6.407333 6.413451 5.612555 3.865226 19 H 4.085385 5.682169 5.687391 4.597600 2.362542 20 O 3.423182 4.551437 5.138459 4.999286 3.492676 21 O 4.292933 5.154789 4.571198 3.666435 2.618398 22 H 3.104566 3.086732 3.974664 4.861889 4.440250 23 H 4.139391 4.008619 3.102985 3.272556 3.705640 11 12 13 14 15 11 H 0.000000 12 H 2.542306 0.000000 13 H 2.890283 4.233467 0.000000 14 H 1.773494 2.563810 2.265719 0.000000 15 C 3.185054 3.536261 4.881295 4.563647 0.000000 16 C 3.642962 4.398103 4.557444 4.890215 1.355907 17 C 2.887160 4.640263 4.558951 4.559946 2.234228 18 H 3.862787 5.598778 5.577935 5.577136 2.962047 19 H 2.356847 4.584744 3.952375 3.951093 3.028016 20 O 2.623418 3.652280 4.876760 4.306312 1.381287 21 O 3.500457 5.008065 4.306463 4.883793 2.250101 22 H 3.722739 3.285024 5.444546 4.883052 1.081585 23 H 4.456195 4.890216 4.875588 5.455820 2.167676 16 17 18 19 20 16 C 0.000000 17 C 2.234273 0.000000 18 H 2.962290 1.110280 0.000000 19 H 3.027791 1.108796 1.803598 0.000000 20 O 2.250163 1.433284 2.086852 2.092913 0.000000 21 O 1.381280 1.433269 2.086868 2.092672 2.326966 22 H 2.167660 3.281761 3.948868 4.023230 2.181278 23 H 1.081591 3.281825 3.949340 4.022800 3.288540 21 22 23 21 O 0.000000 22 H 3.288485 0.000000 23 H 2.181308 2.602649 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7155102 0.8762209 0.8589786 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.3977691160 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0352230 ==== Energy= 3.522303908E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000747224 0.000006577 0.000395528 2 6 -0.000753397 -0.000001540 0.000404582 3 6 -0.003135934 -0.000011682 0.001698059 4 6 -0.003163071 -0.000027889 0.001683699 5 6 -0.003188196 0.000010034 0.001690720 6 6 -0.003150854 0.000003278 0.001693557 7 1 0.000032239 0.000002307 -0.000013582 8 1 0.000031302 -0.000001075 -0.000012257 9 1 -0.000340381 -0.000000864 0.000188491 10 1 -0.000247404 -0.000031793 0.000077454 11 1 -0.000250169 0.000027878 0.000080637 12 1 -0.000342498 0.000000107 0.000187708 13 1 -0.000232297 0.000010769 0.000157626 14 1 -0.000237364 -0.000010253 0.000157440 15 6 0.002903310 -0.000007024 -0.001637164 16 6 0.002895097 0.000002443 -0.001639542 17 6 0.001711175 0.000012615 -0.000611282 18 1 0.000152880 0.000001612 0.000123332 19 1 -0.000041490 0.000001343 -0.000102542 20 8 0.003823449 -0.000008145 -0.002124000 21 8 0.003781712 0.000022534 -0.002112236 22 1 0.000249809 -0.000000829 -0.000142567 23 1 0.000249308 -0.000000402 -0.000143660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823449 RMS 0.001302280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000121 at pt 45 Maximum DWI gradient std dev = 0.001298452 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 8.23315 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.105967 -0.697526 -0.656426 2 6 10061000 -2.107734 0.689216 -0.657725 3 6 10061000 -1.529441 1.419360 0.372501 4 6 10061003 -0.926213 0.773874 1.590123 5 6 10061003 -0.926848 -0.774926 1.592834 6 6 10061000 -1.525974 -1.424236 0.375258 7 1 10011000 -2.544652 -1.226451 -1.492836 8 1 10011000 -2.548062 1.215444 -1.494970 9 1 10011000 -1.529703 2.500042 0.308863 10 1 10011000 0.109303 1.149238 1.709695 11 1 10011000 0.107901 -1.150712 1.717674 12 1 10011000 -1.523487 -2.505036 0.313706 13 1 10011000 -1.491303 1.134427 2.475803 14 1 10011000 -1.495672 -1.132017 2.477522 15 6 10061000 1.062885 -0.668469 -1.295813 16 6 10061000 1.070479 0.687445 -1.289705 17 6 10061003 2.403481 -0.005530 0.364212 18 1 10011000 3.507542 -0.011611 0.247044 19 1 10011000 2.159433 -0.008498 1.445857 20 8 10081000 1.845922 -1.163071 -0.270994 21 8 10081000 1.859744 1.163904 -0.261085 22 1 10011000 0.509938 -1.285596 -1.990953 23 1 10011000 0.524156 1.316983 -1.978938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386743 0.000000 3 C 2.423278 1.388847 0.000000 4 C 2.933227 2.540862 1.504374 0.000000 5 C 2.540764 2.933124 2.582096 1.548802 0.000000 6 C 1.388839 2.423258 2.843599 2.582111 1.504342 7 H 1.082491 2.134967 3.392705 4.015629 3.513192 8 H 2.134961 1.082490 2.136965 3.513286 4.015525 9 H 3.389440 2.132488 1.082555 2.232820 3.568954 10 H 3.730480 3.275904 2.132261 1.107920 2.188532 11 H 3.277643 3.733215 3.331013 2.188536 1.107929 12 H 2.132494 3.389435 3.924841 3.568925 2.232807 13 H 3.680315 3.224468 2.122856 1.110745 2.178043 14 H 3.222246 3.677129 3.307836 2.178114 1.110741 15 C 3.232845 3.507604 3.723232 3.790183 3.509224 16 C 3.522640 3.240438 3.171469 3.505376 3.799589 17 C 4.675007 4.677402 4.183092 3.632794 3.632159 18 H 5.726973 5.730714 5.237806 4.698833 4.696554 19 H 4.804997 4.808385 4.098617 3.186554 3.183418 20 O 3.997839 4.383140 4.298384 3.860083 3.363446 21 O 4.398645 4.015411 3.457349 3.367588 3.867967 22 H 2.994954 3.539715 4.130589 4.373562 3.894697 23 H 3.567188 3.011069 3.123621 3.890596 4.386235 6 7 8 9 10 6 C 0.000000 7 H 2.136961 0.000000 8 H 3.392688 2.441898 0.000000 9 H 3.924842 4.261806 2.437429 0.000000 10 H 3.328306 4.789945 4.163634 2.544277 0.000000 11 H 2.132239 4.165231 4.793111 4.241993 2.299964 12 H 1.082554 2.437448 4.261811 5.005085 4.238927 13 H 3.310626 4.736389 4.109786 2.561641 1.774565 14 H 2.122692 4.107678 4.732736 4.230378 2.893030 15 C 3.172673 3.655747 4.077711 4.397267 3.639567 16 C 3.738030 4.095537 3.662615 3.549912 3.183318 17 C 4.177735 5.424325 5.428178 4.663786 2.899495 18 H 5.229554 6.413428 6.419549 5.629037 3.877493 19 H 4.090565 5.678709 5.683925 4.603830 2.369176 20 O 3.443186 4.557856 5.144175 5.014925 3.505103 21 O 4.308885 5.160398 4.577541 3.687608 2.635950 22 H 3.124598 3.095503 3.981527 4.876510 4.447889 23 H 4.154462 4.015337 3.111761 3.294238 3.715677 11 12 13 14 15 11 H 0.000000 12 H 2.542980 0.000000 13 H 2.890342 4.233367 0.000000 14 H 1.774589 2.562822 2.266449 0.000000 15 C 3.197758 3.557084 4.898918 4.582482 0.000000 16 C 3.653725 4.414920 4.576196 4.907909 1.355948 17 C 2.900515 4.655229 4.574676 4.575855 2.234361 18 H 3.875288 5.615413 5.591889 5.591287 2.964492 19 H 2.363751 4.591118 3.961684 3.960608 3.025678 20 O 2.641149 3.673643 4.894942 4.326841 1.381315 21 O 3.513102 5.023719 4.326770 4.902044 2.250163 22 H 3.732792 3.306554 5.460163 4.900339 1.081581 23 H 4.464048 4.904782 4.892864 5.471503 2.167696 16 17 18 19 20 16 C 0.000000 17 C 2.234402 0.000000 18 H 2.964718 1.110277 0.000000 19 H 3.025468 1.108839 1.804040 0.000000 20 O 2.250220 1.433269 2.086913 2.092584 0.000000 21 O 1.381309 1.433256 2.086928 2.092364 2.327037 22 H 2.167682 3.281901 3.951872 4.020382 2.181312 23 H 1.081586 3.281960 3.952310 4.019982 3.288587 21 22 23 21 O 0.000000 22 H 3.288536 0.000000 23 H 2.181341 2.602645 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7131503 0.8697213 0.8533282 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.2542764484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0345777 ==== Energy= 3.457772246E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000730858 0.000004487 0.000380806 2 6 -0.000736193 0.000000202 0.000388673 3 6 -0.002793997 -0.000012533 0.001490138 4 6 -0.002888812 -0.000024625 0.001516959 5 6 -0.002912412 0.000008871 0.001523507 6 6 -0.002806019 0.000005427 0.001485337 7 1 0.000022819 0.000002053 -0.000008726 8 1 0.000021993 -0.000000938 -0.000007569 9 1 -0.000297634 -0.000001196 0.000162484 10 1 -0.000228215 -0.000027477 0.000079689 11 1 -0.000230893 0.000023876 0.000082820 12 1 -0.000299337 0.000000563 0.000161673 13 1 -0.000219104 0.000009220 0.000138109 14 1 -0.000223983 -0.000008654 0.000137814 15 6 0.002612181 -0.000005756 -0.001443650 16 6 0.002604204 0.000001061 -0.001445767 17 6 0.001621932 0.000011250 -0.000599668 18 1 0.000142713 0.000001512 0.000097976 19 1 -0.000022114 0.000001149 -0.000095763 20 8 0.003477409 -0.000005189 -0.001901934 21 8 0.003438947 0.000017883 -0.001891691 22 1 0.000223984 -0.000000756 -0.000125140 23 1 0.000223391 -0.000000429 -0.000126078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477409 RMS 0.001176301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000112 at pt 45 Maximum DWI gradient std dev = 0.001332434 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 8.45102 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.108574 -0.697483 -0.655100 2 6 10061000 -2.110358 0.689189 -0.656371 3 6 10061000 -1.538898 1.419321 0.377548 4 6 10061003 -0.936159 0.773791 1.595307 5 6 10061003 -0.936877 -0.774897 1.598041 6 6 10061000 -1.535469 -1.424221 0.380288 7 1 10011000 -2.543932 -1.226409 -1.493247 8 1 10011000 -2.547375 1.215446 -1.495334 9 1 10011000 -1.541631 2.500082 0.315338 10 1 10011000 0.100199 1.148103 1.712952 11 1 10011000 0.098683 -1.149721 1.721065 12 1 10011000 -1.535479 -2.505102 0.320146 13 1 10011000 -1.500474 1.134782 2.481347 14 1 10011000 -1.505047 -1.132345 2.483049 15 6 10061000 1.071798 -0.668495 -1.300690 16 6 10061000 1.079362 0.687454 -1.294590 17 6 10061003 2.409146 -0.005492 0.362076 18 1 10011000 3.513810 -0.011551 0.250743 19 1 10011000 2.158650 -0.008455 1.442297 20 8 10081000 1.854862 -1.163085 -0.275855 21 8 10081000 1.868585 1.163950 -0.265920 22 1 10011000 0.519018 -1.285618 -1.995961 23 1 10011000 0.533210 1.316955 -1.983985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386674 0.000000 3 C 2.423169 1.388757 0.000000 4 C 2.933178 2.540857 1.504307 0.000000 5 C 2.540769 2.933084 2.581981 1.548691 0.000000 6 C 1.388749 2.423151 2.843544 2.581995 1.504279 7 H 1.082493 2.134916 3.392617 4.015582 3.513197 8 H 2.134909 1.082492 2.136884 3.513280 4.015487 9 H 3.389335 2.132370 1.082553 2.232710 3.568829 10 H 3.727269 3.272745 2.131550 1.108146 2.187844 11 H 3.274547 3.730101 3.329667 2.187833 1.108157 12 H 2.132376 3.389332 3.924843 3.568803 2.232699 13 H 3.682971 3.227350 2.123302 1.110781 2.178244 14 H 3.225109 3.679721 3.308365 2.178319 1.110777 15 C 3.245364 3.519172 3.740480 3.807739 3.528277 16 C 3.534110 3.252944 3.191702 3.524384 3.817198 17 C 4.682232 4.684628 4.197307 3.649549 3.649036 18 H 5.736049 5.739788 5.252936 4.714535 4.712380 19 H 4.804480 4.807863 4.104156 3.195804 3.192800 20 O 4.008670 4.393027 4.314321 3.878471 3.384669 21 O 4.408422 4.026145 3.477097 3.388654 3.886399 22 H 3.007998 3.550773 4.145510 4.388156 3.911178 23 H 3.578117 3.024087 3.143398 3.907096 4.400898 6 7 8 9 10 6 C 0.000000 7 H 2.136881 0.000000 8 H 3.392602 2.441858 0.000000 9 H 3.924844 4.261727 2.437282 0.000000 10 H 3.326898 4.786382 4.160202 2.544951 0.000000 11 H 2.131545 4.161862 4.789661 4.241197 2.297839 12 H 1.082553 2.437300 4.261734 5.005189 4.238072 13 H 3.311218 4.739349 4.112967 2.560729 1.775602 14 H 2.123139 4.110847 4.735620 4.230228 2.893148 15 C 3.192906 3.663583 4.084792 4.413778 3.650489 16 C 3.755227 4.102511 3.670463 3.570307 3.196290 17 C 4.192030 5.428245 5.432105 4.678538 2.913226 18 H 5.244773 6.419783 6.425906 5.645348 3.890449 19 H 4.096190 5.675835 5.681045 4.610300 2.376573 20 O 3.463100 4.564585 5.150168 5.030355 3.517925 21 O 4.324789 5.166280 4.584191 3.708460 2.653936 22 H 3.144310 3.104494 3.988573 4.890798 4.455833 23 H 4.169324 4.022229 3.120751 3.315364 3.726037 11 12 13 14 15 11 H 0.000000 12 H 2.543642 0.000000 13 H 2.890378 4.233292 0.000000 14 H 1.775633 2.561940 2.267132 0.000000 15 C 3.210846 3.577447 4.916523 4.601301 0.000000 16 C 3.664849 4.431385 4.594928 4.925586 1.355983 17 C 2.914508 4.670104 4.590933 4.592302 2.234472 18 H 3.888492 5.631867 5.606489 5.606095 2.966807 19 H 2.371426 4.597722 3.971876 3.971016 3.023389 20 O 2.659330 3.694677 4.913313 4.347584 1.381339 21 O 3.526150 5.039153 4.347285 4.920487 2.250217 22 H 3.743184 3.327529 5.475671 4.917506 1.081577 23 H 4.472214 4.919005 4.910015 5.487071 2.167713 16 17 18 19 20 16 C 0.000000 17 C 2.234511 0.000000 18 H 2.967018 1.110276 0.000000 19 H 3.023194 1.108890 1.804514 0.000000 20 O 2.250270 1.433252 2.086971 2.092249 0.000000 21 O 1.381334 1.433241 2.086986 2.092051 2.327098 22 H 2.167699 3.282019 3.954707 4.017606 2.181343 23 H 1.081582 3.282073 3.955112 4.017234 3.288627 21 22 23 21 O 0.000000 22 H 3.288580 0.000000 23 H 2.181372 2.602639 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7109259 0.8632393 0.8476471 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 105.1106012095 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0339959 ==== Energy= 3.399594087E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711868 0.000002957 0.000364949 2 6 -0.000716778 0.000001384 0.000371905 3 6 -0.002481724 -0.000012686 0.001303601 4 6 -0.002628595 -0.000021572 0.001362113 5 6 -0.002650746 0.000007831 0.001368271 6 6 -0.002491018 0.000006758 0.001298600 7 1 0.000014271 0.000001823 -0.000004468 8 1 0.000013493 -0.000000821 -0.000003439 9 1 -0.000259545 -0.000001356 0.000139643 10 1 -0.000209706 -0.000023526 0.000080177 11 1 -0.000212300 0.000020222 0.000083260 12 1 -0.000260855 0.000000832 0.000138817 13 1 -0.000205302 0.000007880 0.000120637 14 1 -0.000209993 -0.000007259 0.000120251 15 6 0.002347588 -0.000004790 -0.001272350 16 6 0.002339852 0.000000054 -0.001274120 17 6 0.001526250 0.000009948 -0.000578710 18 1 0.000132604 0.000001405 0.000077031 19 1 -0.000006537 0.000000977 -0.000088667 20 8 0.003152845 -0.000002977 -0.001698115 21 8 0.003117490 0.000014045 -0.001689038 22 1 0.000200620 -0.000000698 -0.000109781 23 1 0.000199955 -0.000000430 -0.000110566 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152845 RMS 0.001059970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000104 at pt 45 Maximum DWI gradient std dev = 0.001371685 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 8.66889 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.111389 -0.697444 -0.653689 2 6 10061000 -2.113193 0.689167 -0.654934 3 6 10061000 -1.548223 1.419278 0.382451 4 6 10061003 -0.946203 0.773712 1.600474 5 6 10061003 -0.947007 -0.774870 1.603232 6 6 10061000 -1.544826 -1.424199 0.385171 7 1 10011000 -2.543511 -1.226370 -1.493512 8 1 10011000 -2.546991 1.215451 -1.495550 9 1 10011000 -1.553180 2.500103 0.321518 10 1 10011000 0.090933 1.147011 1.716564 11 1 10011000 0.089294 -1.148774 1.724823 12 1 10011000 -1.547081 -2.505146 0.326287 13 1 10011000 -1.509997 1.135115 2.486720 14 1 10011000 -1.514790 -1.132646 2.488399 15 6 10061000 1.080696 -0.668519 -1.305468 16 6 10061000 1.088230 0.687459 -1.299374 17 6 10061003 2.415054 -0.005454 0.359800 18 1 10011000 3.520258 -0.011488 0.253954 19 1 10011000 2.158431 -0.008416 1.438642 20 8 10081000 1.863860 -1.163096 -0.280673 21 8 10081000 1.877481 1.163991 -0.270711 22 1 10011000 0.528054 -1.285641 -2.000844 23 1 10011000 0.542215 1.316925 -1.988903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386613 0.000000 3 C 2.423067 1.388675 0.000000 4 C 2.933123 2.540842 1.504248 0.000000 5 C 2.540763 2.933037 2.581870 1.548584 0.000000 6 C 1.388668 2.423051 2.843480 2.581884 1.504224 7 H 1.082494 2.134870 3.392534 4.015529 3.513190 8 H 2.134864 1.082493 2.136813 3.513264 4.015442 9 H 3.389238 2.132267 1.082553 2.232616 3.568709 10 H 3.724290 3.269831 2.130920 1.108368 2.187187 11 H 3.271701 3.727227 3.328410 2.187160 1.108381 12 H 2.132273 3.389235 3.924826 3.568686 2.232607 13 H 3.685392 3.229969 2.123713 1.110814 2.178429 14 H 3.227700 3.682069 3.308844 2.178510 1.110811 15 C 3.258076 3.530925 3.757549 3.825290 3.547312 16 C 3.545762 3.265641 3.211694 3.543371 3.834803 17 C 4.689850 4.692249 4.211642 3.666663 3.666275 18 H 5.745416 5.749153 5.268122 4.730638 4.728611 19 H 4.804578 4.807957 4.110125 3.205724 3.202856 20 O 4.019773 4.403169 4.330207 3.896972 3.405994 21 O 4.418450 4.037148 3.496747 3.409816 3.904943 22 H 3.021168 3.561955 4.160241 4.402710 3.927602 23 H 3.589163 3.037226 3.162866 3.923531 4.415520 6 7 8 9 10 6 C 0.000000 7 H 2.136811 0.000000 8 H 3.392521 2.441824 0.000000 9 H 3.924827 4.261654 2.437156 0.000000 10 H 3.325573 4.783077 4.157043 2.545608 0.000000 11 H 2.130933 4.158770 4.786477 4.240435 2.295800 12 H 1.082552 2.437173 4.261661 5.005255 4.237241 13 H 3.311768 4.742047 4.115858 2.559913 1.776586 14 H 2.123551 4.113716 4.738233 4.230096 2.893252 15 C 3.212892 3.671707 4.092137 4.429961 3.661756 16 C 3.772238 4.109742 3.678599 3.590267 3.209622 17 C 4.206439 5.432565 5.436434 4.693203 2.927545 18 H 5.260042 6.426420 6.432547 5.661487 3.904052 19 H 4.102237 5.673552 5.678761 4.617000 2.384701 20 O 3.482910 4.571641 5.156454 5.045575 3.531122 21 O 4.340633 5.172451 4.591169 3.728990 2.672323 22 H 3.163716 3.113745 3.995833 4.904769 4.464078 23 H 4.183984 4.029326 3.129997 3.335961 3.736712 11 12 13 14 15 11 H 0.000000 12 H 2.544282 0.000000 13 H 2.890393 4.233243 0.000000 14 H 1.776624 2.561157 2.267767 0.000000 15 C 3.224312 3.597365 4.934113 4.620106 0.000000 16 C 3.676329 4.447513 4.613641 4.943250 1.356013 17 C 2.929100 4.684880 4.607680 4.609248 2.234565 18 H 3.902357 5.648140 5.621692 5.621517 2.968998 19 H 2.379841 4.604543 3.982901 3.982265 3.021156 20 O 2.677930 3.715376 4.931851 4.368519 1.381360 21 O 3.539584 5.054365 4.367983 4.939103 2.250263 22 H 3.753910 3.347972 5.491078 4.934563 1.081573 23 H 4.480689 4.932899 4.927050 5.502535 2.167726 16 17 18 19 20 16 C 0.000000 17 C 2.234602 0.000000 18 H 2.969194 1.110278 0.000000 19 H 3.020977 1.108947 1.805012 0.000000 20 O 2.250312 1.433233 2.087027 2.091913 0.000000 21 O 1.381357 1.433224 2.087042 2.091736 2.327148 22 H 2.167714 3.282116 3.957381 4.014909 2.181372 23 H 1.081578 3.282167 3.957756 4.014567 3.288662 21 22 23 21 O 0.000000 22 H 3.288619 0.000000 23 H 2.181401 2.602632 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7088298 0.8567779 0.8419405 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.9667721679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0334727 ==== Energy= 3.347266351E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000689734 0.000001863 0.000347839 2 6 -0.000694538 0.000002137 0.000354103 3 6 -0.002197601 -0.000012280 0.001136900 4 6 -0.002382173 -0.000018718 0.001218489 5 6 -0.002402997 0.000006885 0.001224348 6 6 -0.002204306 0.000007415 0.001131760 7 1 0.000006735 0.000001616 -0.000000845 8 1 0.000005958 -0.000000721 0.000000086 9 1 -0.000225694 -0.000001389 0.000119644 10 1 -0.000191900 -0.000019941 0.000079130 11 1 -0.000194419 0.000016913 0.000082180 12 1 -0.000226627 0.000000961 0.000118809 13 1 -0.000191046 0.000006723 0.000105036 14 1 -0.000195565 -0.000006040 0.000104570 15 6 0.002106515 -0.000004050 -0.001120352 16 6 0.002099031 -0.000000668 -0.001121725 17 6 0.001425976 0.000008715 -0.000550574 18 1 0.000122583 0.000001296 0.000059899 19 1 0.000005704 0.000000822 -0.000081446 20 8 0.002849140 -0.000001381 -0.001511448 21 8 0.002816722 0.000010903 -0.001503260 22 1 0.000179479 -0.000000649 -0.000096254 23 1 0.000178758 -0.000000414 -0.000096891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849140 RMS 0.000952595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000096 at pt 45 Maximum DWI gradient std dev = 0.001417767 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 8.88676 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.114419 -0.697408 -0.652195 2 6 10061000 -2.116244 0.689149 -0.653412 3 6 10061000 -1.557413 1.419232 0.387212 4 6 10061003 -0.956329 0.773637 1.605618 5 6 10061003 -0.957223 -0.774843 1.608403 6 6 10061000 -1.554040 -1.424173 0.389910 7 1 10011000 -2.543410 -1.226334 -1.493624 8 1 10011000 -2.546931 1.215458 -1.495613 9 1 10011000 -1.564361 2.500110 0.327415 10 1 10011000 0.081521 1.145963 1.720506 11 1 10011000 0.079751 -1.147875 1.728927 12 1 10011000 -1.558301 -2.505174 0.332140 13 1 10011000 -1.519843 1.135430 2.491923 14 1 10011000 -1.524872 -1.132922 2.493573 15 6 10061000 1.089589 -0.668543 -1.310154 16 6 10061000 1.097090 0.687462 -1.304066 17 6 10061003 2.421187 -0.005417 0.357402 18 1 10011000 3.526877 -0.011424 0.256712 19 1 10011000 2.158751 -0.008380 1.434909 20 8 10081000 1.872909 -1.163102 -0.285446 21 8 10081000 1.886427 1.164027 -0.275457 22 1 10011000 0.537058 -1.285664 -2.005615 23 1 10011000 0.551181 1.316893 -1.993705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386558 0.000000 3 C 2.422971 1.388601 0.000000 4 C 2.933064 2.540819 1.504197 0.000000 5 C 2.540748 2.932986 2.581763 1.548483 0.000000 6 C 1.388595 2.422957 2.843409 2.581777 1.504175 7 H 1.082496 2.134830 3.392455 4.015471 3.513175 8 H 2.134824 1.082495 2.136750 3.513240 4.015393 9 H 3.389147 2.132176 1.082553 2.232536 3.568594 10 H 3.721543 3.267161 2.130365 1.108585 2.186562 11 H 3.269105 3.724592 3.327243 2.186521 1.108600 12 H 2.132182 3.389146 3.924793 3.568574 2.232529 13 H 3.687587 3.232335 2.124091 1.110846 2.178599 14 H 3.230030 3.684179 3.309276 2.178686 1.110843 15 C 3.270995 3.542880 3.774450 3.842836 3.566330 16 C 3.557610 3.278547 3.231453 3.562333 3.852403 17 C 4.697857 4.700260 4.226082 3.684099 3.683840 18 H 5.755077 5.758815 5.283352 4.747105 4.745211 19 H 4.805284 4.808661 4.116506 3.216274 3.213544 20 O 4.031149 4.413568 4.346036 3.915568 3.427398 21 O 4.428729 4.048424 3.516289 3.431051 3.923582 22 H 3.034488 3.573283 4.174792 4.417231 3.943974 23 H 3.600345 3.050509 3.182044 3.939904 4.430104 6 7 8 9 10 6 C 0.000000 7 H 2.136748 0.000000 8 H 3.392444 2.441795 0.000000 9 H 3.924794 4.261584 2.437048 0.000000 10 H 3.324327 4.780030 4.154156 2.546241 0.000000 11 H 2.130394 4.155955 4.783561 4.239709 2.293855 12 H 1.082552 2.437065 4.261592 5.005290 4.236435 13 H 3.312280 4.744492 4.118465 2.559185 1.777516 14 H 2.123929 4.116295 4.740580 4.229979 2.893346 15 C 3.232641 3.680146 4.099771 4.445834 3.673354 16 C 3.789069 4.117255 3.687053 3.609812 3.223296 17 C 4.220942 5.437293 5.441176 4.707776 2.942408 18 H 5.275350 6.433355 6.439489 5.677456 3.918254 19 H 4.108687 5.671864 5.677075 4.623920 2.393524 20 O 3.502605 4.579036 5.163045 5.060588 3.544672 21 O 4.356410 5.178920 4.598487 3.749201 2.691074 22 H 3.182830 3.123289 4.003336 4.918442 4.472617 23 H 4.198454 4.036655 3.139535 3.356057 3.747687 11 12 13 14 15 11 H 0.000000 12 H 2.544895 0.000000 13 H 2.890389 4.233219 0.000000 14 H 1.777560 2.560466 2.268359 0.000000 15 C 3.238139 3.616858 4.951691 4.638900 0.000000 16 C 3.688155 4.463317 4.632337 4.960901 1.356039 17 C 2.944251 4.699548 4.624871 4.626648 2.234644 18 H 3.916837 5.664231 5.637448 5.637505 2.971069 19 H 2.388962 4.611568 3.994701 3.994301 3.018990 20 O 2.696914 3.735743 4.950535 4.389621 1.381379 21 O 3.553383 5.069356 4.388837 4.957869 2.250303 22 H 3.764959 3.367911 5.506395 4.951522 1.081570 23 H 4.489468 4.946481 4.943979 5.517903 2.167736 16 17 18 19 20 16 C 0.000000 17 C 2.234678 0.000000 18 H 2.971251 1.110281 0.000000 19 H 3.018825 1.109010 1.805526 0.000000 20 O 2.250349 1.433212 2.087081 2.091581 0.000000 21 O 1.381377 1.433206 2.087095 2.091424 2.327190 22 H 2.167726 3.282198 3.959902 4.012300 2.181399 23 H 1.081574 3.282245 3.960249 4.011986 3.288692 21 22 23 21 O 0.000000 22 H 3.288652 0.000000 23 H 2.181427 2.602623 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7068549 0.8503401 0.8362136 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.8228294348 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0330033 ==== Energy= 3.300325612E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664148 0.000001101 0.000329437 2 6 -0.000669091 0.000002570 0.000335183 3 6 -0.001940094 -0.000011459 0.000988502 4 6 -0.002149326 -0.000016060 0.001085462 5 6 -0.002168980 0.000006020 0.001091119 6 6 -0.001944326 0.000007552 0.000983253 7 1 0.000000289 0.000001432 0.000002135 8 1 -0.000000524 -0.000000636 0.000002993 9 1 -0.000195718 -0.000001332 0.000102202 10 1 -0.000174816 -0.000016720 0.000076756 11 1 -0.000177275 0.000013945 0.000079797 12 1 -0.000196288 0.000000988 0.000101359 13 1 -0.000176487 0.000005728 0.000091144 14 1 -0.000180862 -0.000004972 0.000090607 15 6 0.001886424 -0.000003476 -0.000985173 16 6 0.001879209 -0.000001172 -0.000986128 17 6 0.001322982 0.000007556 -0.000517267 18 1 0.000112709 0.000001185 0.000045994 19 1 0.000015082 0.000000684 -0.000074255 20 8 0.002565490 -0.000000279 -0.001340732 21 8 0.002535848 0.000008341 -0.001333219 22 1 0.000160332 -0.000000607 -0.000084334 23 1 0.000159572 -0.000000386 -0.000084833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565490 RMS 0.000853538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 67 Maximum DWI gradient std dev = 0.001472136 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 9.10464 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.117670 -0.697375 -0.650618 2 6 10061000 -2.119520 0.689133 -0.651806 3 6 10061000 -1.566470 1.419186 0.391835 4 6 10061003 -0.966523 0.773565 1.610733 5 6 10061003 -0.967512 -0.774818 1.613545 6 6 10061000 -1.563112 -1.424144 0.394507 7 1 10011000 -2.543642 -1.226300 -1.493581 8 1 10011000 -2.547211 1.215466 -1.495519 9 1 10011000 -1.575190 2.500106 0.333041 10 1 10011000 0.071981 1.144963 1.724746 11 1 10011000 0.070068 -1.147027 1.733349 12 1 10011000 -1.569153 -2.505189 0.337716 13 1 10011000 -1.529977 1.135729 2.496961 14 1 10011000 -1.535264 -1.133173 2.498576 15 6 10061000 1.098482 -0.668566 -1.314758 16 6 10061000 1.105948 0.687462 -1.308673 17 6 10061003 2.427530 -0.005381 0.354897 18 1 10011000 3.533655 -0.011359 0.259054 19 1 10011000 2.159584 -0.008348 1.431117 20 8 10081000 1.882003 -1.163106 -0.290170 21 8 10081000 1.895415 1.164058 -0.280154 22 1 10011000 0.546042 -1.285689 -2.010285 23 1 10011000 0.560122 1.316860 -1.998403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386510 0.000000 3 C 2.422882 1.388534 0.000000 4 C 2.933004 2.540790 1.504153 0.000000 5 C 2.540727 2.932932 2.581662 1.548386 0.000000 6 C 1.388529 2.422870 2.843333 2.581676 1.504134 7 H 1.082497 2.134794 3.392381 4.015411 3.513154 8 H 2.134789 1.082496 2.136694 3.513211 4.015341 9 H 3.389064 2.132098 1.082553 2.232468 3.568486 10 H 3.719023 3.264729 2.129876 1.108795 2.185972 11 H 3.266753 3.722196 3.326164 2.185916 1.108812 12 H 2.132103 3.389063 3.924749 3.568468 2.232464 13 H 3.689567 3.234462 2.124438 1.110875 2.178757 14 H 3.232110 3.686063 3.309663 2.178848 1.110873 15 C 3.284135 3.555052 3.791192 3.860374 3.585329 16 C 3.569667 3.291675 3.250995 3.581269 3.869995 17 C 4.706246 4.708658 4.240612 3.701820 3.701694 18 H 5.765032 5.768773 5.298619 4.763900 4.762145 19 H 4.806587 4.809967 4.123280 3.227413 3.224824 20 O 4.042797 4.424224 4.361804 3.934238 3.448861 21 O 4.439260 4.059973 3.535719 3.452337 3.942296 22 H 3.047978 3.584775 4.189181 4.431721 3.960301 23 H 3.611680 3.063959 3.200953 3.956220 4.444655 6 7 8 9 10 6 C 0.000000 7 H 2.136692 0.000000 8 H 3.392372 2.441769 0.000000 9 H 3.924750 4.261519 2.436957 0.000000 10 H 3.323158 4.777237 4.151536 2.546846 0.000000 11 H 2.129922 4.153412 4.780911 4.239023 2.292007 12 H 1.082552 2.436972 4.261528 5.005300 4.235656 13 H 3.312757 4.746696 4.120804 2.558539 1.778390 14 H 2.124276 4.118593 4.742672 4.229876 2.893433 15 C 3.252164 3.688917 4.107716 4.461417 3.685265 16 C 3.805731 4.125067 3.695846 3.628967 3.237287 17 C 4.235526 5.442431 5.446334 4.722256 2.957767 18 H 5.290685 6.440601 6.446748 5.693261 3.933004 19 H 4.115520 5.670767 5.675989 4.631053 2.403005 20 O 3.522179 4.586777 5.169953 5.075401 3.558546 21 O 4.372113 5.185696 4.606157 3.769102 2.710148 22 H 3.201675 3.133154 4.011106 4.931839 4.481435 23 H 4.212748 4.044237 3.149395 3.375686 3.758945 11 12 13 14 15 11 H 0.000000 12 H 2.545474 0.000000 13 H 2.890367 4.233221 0.000000 14 H 1.778441 2.559862 2.268908 0.000000 15 C 3.252310 3.635950 4.969254 4.657681 0.000000 16 C 3.700311 4.478814 4.651011 4.978540 1.356062 17 C 2.959918 4.714107 4.642460 4.644460 2.234710 18 H 3.931886 5.680142 5.653708 5.654013 2.973024 19 H 2.398752 4.618790 4.007219 4.007069 3.016896 20 O 2.716247 3.755783 4.969342 4.410863 1.381397 21 O 3.567521 5.084129 4.409817 4.976763 2.250337 22 H 3.776318 3.387379 5.521629 4.968392 1.081568 23 H 4.498541 4.959770 4.960809 5.533184 2.167745 16 17 18 19 20 16 C 0.000000 17 C 2.234742 0.000000 18 H 2.973193 1.110286 0.000000 19 H 3.016746 1.109078 1.806049 0.000000 20 O 2.250380 1.433192 2.087132 2.091255 0.000000 21 O 1.381395 1.433187 2.087147 2.091118 2.327225 22 H 2.167735 3.282266 3.962278 4.009784 2.181425 23 H 1.081571 3.282309 3.962598 4.009498 3.288718 21 22 23 21 O 0.000000 22 H 3.288681 0.000000 23 H 2.181453 2.602614 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7049942 0.8439288 0.8304715 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.6788214116 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0325834 ==== Energy= 3.258344389E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000635010 0.000000585 0.000309784 2 6 -0.000640286 0.000002774 0.000315156 3 6 -0.001707603 -0.000010363 0.000856878 4 6 -0.001929844 -0.000013603 0.000962446 5 6 -0.001948513 0.000005234 0.000968002 6 6 -0.001709460 0.000007312 0.000851528 7 1 -0.000005042 0.000001268 0.000004490 8 1 -0.000005921 -0.000000563 0.000005294 9 1 -0.000169286 -0.000001219 0.000087055 10 1 -0.000158470 -0.000013859 0.000073257 11 1 -0.000160886 0.000011310 0.000076319 12 1 -0.000169503 0.000000947 0.000086202 13 1 -0.000161775 0.000004874 0.000078812 14 1 -0.000166042 -0.000004036 0.000078209 15 6 0.001685142 -0.000003028 -0.000864680 16 6 0.001678217 -0.000001510 -0.000865219 17 6 0.001219019 0.000006470 -0.000480550 18 1 0.000103049 0.000001074 0.000034773 19 1 0.000022046 0.000000560 -0.000067216 20 8 0.002301022 0.000000435 -0.001184769 21 8 0.002274001 0.000006257 -0.001177771 22 1 0.000142965 -0.000000570 -0.000073816 23 1 0.000142181 -0.000000351 -0.000074186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301022 RMS 0.000762208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 67 Maximum DWI gradient std dev = 0.001536199 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 9.32251 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.121142 -0.697344 -0.648959 2 6 10061000 -2.123024 0.689120 -0.650117 3 6 10061000 -1.575401 1.419140 0.396325 4 6 10061003 -0.976768 0.773498 1.615810 5 6 10061003 -0.977859 -0.774794 1.618654 6 6 10061000 -1.572047 -1.424112 0.398967 7 1 10011000 -2.544214 -1.226267 -1.493384 8 1 10011000 -2.547844 1.215475 -1.495267 9 1 10011000 -1.585687 2.500094 0.338413 10 1 10011000 0.062330 1.144012 1.729250 11 1 10011000 0.060261 -1.146232 1.738059 12 1 10011000 -1.579653 -2.505192 0.343031 13 1 10011000 -1.540362 1.136013 2.501841 14 1 10011000 -1.545933 -1.133397 2.503413 15 6 10061000 1.107383 -0.668588 -1.319287 16 6 10061000 1.114811 0.687459 -1.313204 17 6 10061003 2.434067 -0.005347 0.352298 18 1 10011000 3.540583 -0.011293 0.261010 19 1 10011000 2.160906 -0.008320 1.427282 20 8 10081000 1.891136 -1.163108 -0.294844 21 8 10081000 1.904440 1.164085 -0.284800 22 1 10011000 0.555019 -1.285714 -2.014868 23 1 10011000 0.569048 1.316827 -2.003008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386466 0.000000 3 C 2.422800 1.388474 0.000000 4 C 2.932942 2.540757 1.504114 0.000000 5 C 2.540701 2.932877 2.581567 1.548295 0.000000 6 C 1.388469 2.422789 2.843256 2.581580 1.504098 7 H 1.082499 2.134763 3.392312 4.015350 3.513129 8 H 2.134758 1.082498 2.136644 3.513179 4.015287 9 H 3.388986 2.132029 1.082553 2.232411 3.568384 10 H 3.716722 3.262527 2.129447 1.108997 2.185416 11 H 3.264640 3.720031 3.325173 2.185346 1.109016 12 H 2.132034 3.388986 3.924697 3.568368 2.232408 13 H 3.691347 3.236363 2.124755 1.110904 2.178902 14 H 3.233953 3.687730 3.310005 2.178999 1.110901 15 C 3.297505 3.567449 3.807790 3.877898 3.604305 16 C 3.581940 3.305036 3.270335 3.600171 3.887576 17 C 4.715009 4.717436 4.255225 3.719793 3.719805 18 H 5.775279 5.779029 5.313920 4.780987 4.779378 19 H 4.808479 4.811867 4.130436 3.239102 3.236658 20 O 4.054715 4.435138 4.377511 3.952963 3.470360 21 O 4.450039 4.071795 3.555035 3.473649 3.961065 22 H 3.061654 3.596447 4.203424 4.446184 3.976586 23 H 3.623183 3.077593 3.219617 3.972480 4.459175 6 7 8 9 10 6 C 0.000000 7 H 2.136643 0.000000 8 H 3.392304 2.441746 0.000000 9 H 3.924697 4.261458 2.436878 0.000000 10 H 3.322063 4.774690 4.149172 2.547420 0.000000 11 H 2.129510 4.151135 4.778522 4.238378 2.290262 12 H 1.082553 2.436893 4.261467 5.005292 4.234903 13 H 3.313205 4.748675 4.122888 2.557966 1.779209 14 H 2.124591 4.120628 4.744520 4.229783 2.893515 15 C 3.271477 3.698037 4.115987 4.476733 3.697462 16 C 3.822234 4.133193 3.704995 3.647763 3.251566 17 C 4.250180 5.447979 5.451912 4.736650 2.973576 18 H 5.306042 6.448164 6.454333 5.708914 3.948253 19 H 4.122722 5.670259 5.675500 4.638398 2.413105 20 O 3.541629 4.594869 5.177182 5.090026 3.572714 21 O 4.387741 5.192782 4.614185 3.788707 2.729499 22 H 3.220274 3.143362 4.019165 4.944987 4.490515 23 H 4.226881 4.052091 3.159603 3.394887 3.770461 11 12 13 14 15 11 H 0.000000 12 H 2.546015 0.000000 13 H 2.890329 4.233247 0.000000 14 H 1.779266 2.559337 2.269418 0.000000 15 C 3.266799 3.654665 4.986798 4.676448 0.000000 16 C 3.712776 4.494026 4.669659 4.996162 1.356081 17 C 2.976056 4.728558 4.660400 4.662638 2.234766 18 H 3.947456 5.695883 5.670418 5.670991 2.974868 19 H 2.409178 4.626203 4.020394 4.020512 3.014880 20 O 2.735888 3.775507 4.988245 4.432219 1.381413 21 O 3.581972 5.098693 4.430894 4.995761 2.250368 22 H 3.787968 3.406411 5.536790 4.985184 1.081565 23 H 4.507894 4.972790 4.977547 5.548384 2.167752 16 17 18 19 20 16 C 0.000000 17 C 2.234796 0.000000 18 H 2.975025 1.110291 0.000000 19 H 3.014745 1.109151 1.806573 0.000000 20 O 2.250408 1.433171 2.087182 2.090939 0.000000 21 O 1.381413 1.433168 2.087196 2.090821 2.327253 22 H 2.167744 3.282322 3.964513 4.007369 2.181450 23 H 1.081569 3.282363 3.964808 4.007108 3.288741 21 22 23 21 O 0.000000 22 H 3.288706 0.000000 23 H 2.181477 2.602605 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7032412 0.8375469 0.8247191 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.5348022929 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0322093 ==== Energy= 3.220927955E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000602431 0.000000248 0.000289010 2 6 -0.000608197 0.000002820 0.000294126 3 6 -0.001498443 -0.000009111 0.000740507 4 6 -0.001723512 -0.000011350 0.000848890 5 6 -0.001741401 0.000004528 0.000854449 6 6 -0.001498000 0.000006825 0.000735046 7 1 -0.000009277 0.000001122 0.000006258 8 1 -0.000010244 -0.000000501 0.000007024 9 1 -0.000146078 -0.000001075 0.000073956 10 1 -0.000142875 -0.000011346 0.000068835 11 1 -0.000145271 0.000008996 0.000071953 12 1 -0.000145952 0.000000867 0.000073091 13 1 -0.000147056 0.000004147 0.000067898 14 1 -0.000151258 -0.000003214 0.000067231 15 6 0.001500779 -0.000002671 -0.000757027 16 6 0.001494168 -0.000001723 -0.000757165 17 6 0.001115622 0.000005458 -0.000441896 18 1 0.000093671 0.000000964 0.000025759 19 1 0.000027003 0.000000448 -0.000060415 20 8 0.002054867 0.000000850 -0.001042429 21 8 0.002030320 0.000004565 -0.001035828 22 1 0.000127180 -0.000000536 -0.000064510 23 1 0.000126385 -0.000000312 -0.000064764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054867 RMS 0.000678058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 67 Maximum DWI gradient std dev = 0.001611404 at pt 71 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 = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 9.54038 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.124837 -0.697316 -0.647222 2 6 10061000 -2.126757 0.689110 -0.648347 3 6 10061000 -1.584215 1.419095 0.400690 4 6 10061003 -0.987046 0.773436 1.620842 5 6 10061003 -0.988249 -0.774771 1.623722 6 6 10061000 -1.580852 -1.424080 0.403297 7 1 10011000 -2.545130 -1.226237 -1.493037 8 1 10011000 -2.548835 1.215486 -1.494860 9 1 10011000 -1.595881 2.500077 0.343550 10 1 10011000 0.052590 1.143109 1.733976 11 1 10011000 0.050347 -1.145493 1.743023 12 1 10011000 -1.589824 -2.505188 0.348102 13 1 10011000 -1.550954 1.136285 2.506569 14 1 10011000 -1.556843 -1.133595 2.508089 15 6 10061000 1.116297 -0.668610 -1.323746 16 6 10061000 1.123684 0.687454 -1.317663 17 6 10061003 2.440787 -0.005314 0.349619 18 1 10011000 3.547654 -0.011226 0.262608 19 1 10011000 2.162698 -0.008297 1.423415 20 8 10081000 1.900303 -1.163108 -0.299466 21 8 10081000 1.913496 1.164108 -0.289391 22 1 10011000 0.563999 -1.285741 -2.019374 23 1 10011000 0.577972 1.316792 -2.007531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386428 0.000000 3 C 2.422723 1.388420 0.000000 4 C 2.932881 2.540723 1.504080 0.000000 5 C 2.540673 2.932822 2.581478 1.548209 0.000000 6 C 1.388415 2.422713 2.843178 2.581491 1.504066 7 H 1.082500 2.134734 3.392247 4.015291 3.513102 8 H 2.134730 1.082499 2.136600 3.513145 4.015233 9 H 3.388915 2.131969 1.082554 2.232363 3.568288 10 H 3.714627 3.260541 2.129072 1.109189 2.184895 11 H 3.262754 3.718091 3.324269 2.184811 1.109211 12 H 2.131974 3.388916 3.924639 3.568274 2.232362 13 H 3.692944 3.238057 2.125045 1.110930 2.179035 14 H 3.235575 3.689194 3.310303 2.179138 1.110928 15 C 3.311111 3.580079 3.824260 3.895401 3.623252 16 C 3.594436 3.318637 3.289492 3.619031 3.905139 17 C 4.724138 4.726586 4.269917 3.737981 3.738140 18 H 5.785815 5.789581 5.329256 4.798333 4.796879 19 H 4.810950 4.814354 4.137968 3.251303 3.249011 20 O 4.066896 4.446306 4.393160 3.971721 3.491875 21 O 4.461062 4.083885 3.574243 3.494962 3.979871 22 H 3.075530 3.608312 4.217544 4.460619 3.992832 23 H 3.634865 3.091427 3.238062 3.988685 4.473665 6 7 8 9 10 6 C 0.000000 7 H 2.136600 0.000000 8 H 3.392241 2.441726 0.000000 9 H 3.924640 4.261401 2.436811 0.000000 10 H 3.321038 4.772375 4.147051 2.547960 0.000000 11 H 2.129151 4.149109 4.776385 4.237779 2.288621 12 H 1.082554 2.436826 4.261411 5.005271 4.234175 13 H 3.313626 4.750447 4.124739 2.557460 1.779972 14 H 2.124878 4.122415 4.746138 4.229696 2.893598 15 C 3.290596 3.707513 4.124595 4.491811 3.709914 16 C 3.838593 4.141638 3.714514 3.666233 3.266093 17 C 4.264898 5.453935 5.457910 4.750969 2.989784 18 H 5.321421 6.456048 6.462251 5.724434 3.963948 19 H 4.130284 5.670337 5.675607 4.645962 2.423787 20 O 3.560957 4.603311 5.184737 5.104477 3.587139 21 O 4.403294 5.200179 4.622574 3.808038 2.749077 22 H 3.238651 3.153927 4.027528 4.957913 4.499832 23 H 4.240871 4.060230 3.170176 3.413705 3.782204 11 12 13 14 15 11 H 0.000000 12 H 2.546514 0.000000 13 H 2.890273 4.233299 0.000000 14 H 1.780036 2.558886 2.269888 0.000000 15 C 3.281576 3.673035 5.004318 4.695195 0.000000 16 C 3.725526 4.508976 4.688272 5.013764 1.356098 17 C 2.992622 4.742910 4.678641 4.681139 2.234813 18 H 3.963502 5.711465 5.687526 5.688391 2.976604 19 H 2.420205 4.633809 4.034167 4.034576 3.012950 20 O 2.755795 3.794931 5.007217 4.453661 1.381428 21 O 3.596705 5.113060 4.452032 5.014837 2.250394 22 H 3.799887 3.425047 5.551883 5.001904 1.081564 23 H 4.517509 4.985567 4.994198 5.563511 2.167759 16 17 18 19 20 16 C 0.000000 17 C 2.234841 0.000000 18 H 2.976750 1.110297 0.000000 19 H 3.012828 1.109226 1.807093 0.000000 20 O 2.250432 1.433151 2.087229 2.090636 0.000000 21 O 1.381429 1.433149 2.087243 2.090536 2.327275 22 H 2.167751 3.282370 3.966613 4.005059 2.181474 23 H 1.081566 3.282408 3.966885 4.004824 3.288761 21 22 23 21 O 0.000000 22 H 3.288729 0.000000 23 H 2.181500 2.602597 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7015899 0.8311967 0.8189609 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.3908301455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0318771 ==== Energy= 3.187711560E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566712 0.000000035 0.000267311 2 6 -0.000573102 0.000002765 0.000272279 3 6 -0.001310835 -0.000007804 0.000637883 4 6 -0.001530102 -0.000009303 0.000744273 5 6 -0.001547435 0.000003908 0.000749942 6 6 -0.001308143 0.000006197 0.000632288 7 1 -0.000012468 0.000000994 0.000007491 8 1 -0.000013546 -0.000000448 0.000008233 9 1 -0.000125781 -0.000000921 0.000062671 10 1 -0.000128041 -0.000009166 0.000063687 11 1 -0.000130443 0.000006986 0.000066902 12 1 -0.000125317 0.000000767 0.000061788 13 1 -0.000132476 0.000003533 0.000058268 14 1 -0.000136662 -0.000002491 0.000057535 15 6 0.001331676 -0.000002384 -0.000660605 16 6 0.001325402 -0.000001843 -0.000660370 17 6 0.001014069 0.000004517 -0.000402487 18 1 0.000084637 0.000000858 0.000018552 19 1 0.000030306 0.000000348 -0.000053919 20 8 0.001826195 0.000001036 -0.000912684 21 8 0.001803983 0.000003191 -0.000906392 22 1 0.000112795 -0.000000503 -0.000056249 23 1 0.000112001 -0.000000272 -0.000056398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826195 RMS 0.000600582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 67 Maximum DWI gradient std dev = 0.001699341 at pt 71 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 = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 9.75826 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.128752 -0.697289 -0.645412 2 6 10061000 -2.130720 0.689102 -0.646501 3 6 10061000 -1.592927 1.419053 0.404938 4 6 10061003 -0.997342 0.773379 1.625821 5 6 10061003 -0.998667 -0.774748 1.628742 6 6 10061000 -1.589537 -1.424046 0.407504 7 1 10011000 -2.546389 -1.226208 -1.492545 8 1 10011000 -2.550188 1.215496 -1.494300 9 1 10011000 -1.605804 2.500057 0.348472 10 1 10011000 0.042780 1.142255 1.738879 11 1 10011000 0.040343 -1.144810 1.748206 12 1 10011000 -1.599694 -2.505177 0.352948 13 1 10011000 -1.561707 1.136548 2.511156 14 1 10011000 -1.567959 -1.133765 2.512614 15 6 10061000 1.125227 -0.668633 -1.328141 16 6 10061000 1.132571 0.687447 -1.322055 17 6 10061003 2.447678 -0.005284 0.346869 18 1 10011000 3.554859 -0.011159 0.263870 19 1 10011000 2.164943 -0.008279 1.419531 20 8 10081000 1.909498 -1.163107 -0.304032 21 8 10081000 1.922579 1.164126 -0.293924 22 1 10011000 0.572993 -1.285768 -2.023811 23 1 10011000 0.586901 1.316757 -2.011979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386393 0.000000 3 C 2.422653 1.388371 0.000000 4 C 2.932823 2.540688 1.504051 0.000000 5 C 2.540643 2.932769 2.581395 1.548130 0.000000 6 C 1.388367 2.422644 2.843102 2.581407 1.504040 7 H 1.082501 2.134709 3.392187 4.015233 3.513074 8 H 2.134705 1.082501 2.136561 3.513112 4.015181 9 H 3.388849 2.131916 1.082555 2.232322 3.568200 10 H 3.712723 3.258755 2.128744 1.109372 2.184409 11 H 3.261082 3.716365 3.323452 2.184311 1.109396 12 H 2.131921 3.388851 3.924580 3.568187 2.232323 13 H 3.694377 3.239565 2.125308 1.110954 2.179156 14 H 3.236994 3.690468 3.310558 2.179267 1.110952 15 C 3.324954 3.592947 3.840619 3.912874 3.642162 16 C 3.607155 3.332483 3.308488 3.637840 3.922677 17 C 4.733624 4.736104 4.284693 3.756354 3.756670 18 H 5.796637 5.800427 5.344634 4.815906 4.814618 19 H 4.813994 4.817422 4.145873 3.263984 3.261852 20 O 4.079336 4.457726 4.408760 3.990492 3.513383 21 O 4.472324 4.096241 3.593352 3.516253 3.998694 22 H 3.089614 3.620381 4.231559 4.475025 4.009040 23 H 3.646732 3.105470 3.256318 4.004831 4.488125 6 7 8 9 10 6 C 0.000000 7 H 2.136561 0.000000 8 H 3.392182 2.441708 0.000000 9 H 3.924581 4.261349 2.436753 0.000000 10 H 3.320077 4.770273 4.145153 2.548468 0.000000 11 H 2.128840 4.147321 4.774489 4.237229 2.287085 12 H 1.082554 2.436768 4.261359 5.005240 4.233472 13 H 3.314026 4.752035 4.126379 2.557010 1.780681 14 H 2.125138 4.123974 4.747543 4.229610 2.893685 15 C 3.309540 3.717349 4.133549 4.506680 3.722582 16 C 3.854822 4.150408 3.724409 3.684415 3.280824 17 C 4.279680 5.460293 5.464327 4.765234 3.006338 18 H 5.336824 6.464253 6.470506 5.739844 3.980040 19 H 4.138202 5.670995 5.676311 4.653757 2.435013 20 O 3.580169 4.612100 5.192619 5.118777 3.601779 21 O 4.418777 5.207884 4.631326 3.827123 2.768828 22 H 3.256831 3.164859 4.036207 4.970650 4.509352 23 H 4.254736 4.068659 3.181128 3.432184 3.794134 11 12 13 14 15 11 H 0.000000 12 H 2.546971 0.000000 13 H 2.890200 4.233376 0.000000 14 H 1.780752 2.558502 2.270323 0.000000 15 C 3.296609 3.691091 5.021802 4.713915 0.000000 16 C 3.738533 4.523688 4.706839 5.031338 1.356113 17 C 3.009572 4.757175 4.697136 4.699921 2.234852 18 H 3.979980 5.726908 5.704979 5.706169 2.978235 19 H 2.431801 4.641615 4.048481 4.049211 3.011109 20 O 2.775924 3.814079 5.026228 4.475160 1.381443 21 O 3.611688 5.127244 4.473196 5.033966 2.250418 22 H 3.812046 3.443328 5.566910 5.018558 1.081562 23 H 4.527364 4.998125 5.010763 5.578568 2.167764 16 17 18 19 20 16 C 0.000000 17 C 2.234880 0.000000 18 H 2.978370 1.110304 0.000000 19 H 3.011000 1.109303 1.807603 0.000000 20 O 2.250453 1.433131 2.087274 2.090347 0.000000 21 O 1.381444 1.433131 2.087288 2.090264 2.327292 22 H 2.167757 3.282409 3.968582 4.002860 2.181498 23 H 1.081565 3.282445 3.968831 4.002649 3.288779 21 22 23 21 O 0.000000 22 H 3.288750 0.000000 23 H 2.181523 2.602589 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7000351 0.8248806 0.8132010 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.2469655167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0315836 ==== Energy= 3.158357932E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528312 -0.000000097 0.000244944 2 6 -0.000535456 0.000002651 0.000249857 3 6 -0.001142924 -0.000006514 0.000547532 4 6 -0.001349361 -0.000007458 0.000648099 5 6 -0.001366381 0.000003377 0.000653989 6 6 -0.001138005 0.000005513 0.000541764 7 1 -0.000014700 0.000000880 0.000008251 8 1 -0.000015910 -0.000000400 0.000008981 9 1 -0.000108081 -0.000000770 0.000052976 10 1 -0.000113977 -0.000007298 0.000058005 11 1 -0.000116416 0.000005257 0.000061363 12 1 -0.000107282 0.000000663 0.000052067 13 1 -0.000118174 0.000003021 0.000049794 14 1 -0.000122397 -0.000001855 0.000048990 15 6 0.001176364 -0.000002146 -0.000574015 16 6 0.001170451 -0.000001896 -0.000573439 17 6 0.000915373 0.000003642 -0.000363233 18 1 0.000075994 0.000000753 0.000012821 19 1 0.000032250 0.000000257 -0.000047770 20 8 0.001614219 0.000001046 -0.000794604 21 8 0.001594212 0.000002074 -0.000788556 22 1 0.000099647 -0.000000471 -0.000048881 23 1 0.000098866 -0.000000231 -0.000048937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614219 RMS 0.000529309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 67 Maximum DWI gradient std dev = 0.001801884 at pt 71 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 = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 9.97614 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.132883 -0.697263 -0.643534 2 6 10061000 -2.134913 0.689097 -0.644582 3 6 10061000 -1.601553 1.419013 0.409078 4 6 10061003 -1.007636 0.773327 1.630736 5 6 10061003 -1.009100 -0.774725 1.633707 6 6 10061000 -1.598114 -1.424012 0.411596 7 1 10011000 -2.547985 -1.226181 -1.491915 8 1 10011000 -2.551906 1.215508 -1.493593 9 1 10011000 -1.615496 2.500036 0.353202 10 1 10011000 0.032925 1.141446 1.743908 11 1 10011000 0.030265 -1.144186 1.753570 12 1 10011000 -1.609292 -2.505162 0.357588 13 1 10011000 -1.572570 1.136807 2.515610 14 1 10011000 -1.579243 -1.133905 2.516993 15 6 10061000 1.134179 -0.668656 -1.332474 16 6 10061000 1.141476 0.687438 -1.326381 17 6 10061003 2.454732 -0.005257 0.344058 18 1 10011000 3.562195 -0.011093 0.264814 19 1 10011000 2.167629 -0.008267 1.415640 20 8 10081000 1.918718 -1.163106 -0.308540 21 8 10081000 1.931684 1.164141 -0.298396 22 1 10011000 0.582007 -1.285798 -2.028186 23 1 10011000 0.595845 1.316721 -2.016358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386362 0.000000 3 C 2.422588 1.388327 0.000000 4 C 2.932767 2.540653 1.504026 0.000000 5 C 2.540614 2.932717 2.581319 1.548056 0.000000 6 C 1.388323 2.422580 2.843029 2.581330 1.504017 7 H 1.082503 2.134687 3.392132 4.015178 3.513046 8 H 2.134683 1.082502 2.136526 3.513078 4.015131 9 H 3.388790 2.131870 1.082556 2.232289 3.568119 10 H 3.710991 3.257150 2.128457 1.109544 2.183958 11 H 3.259609 3.714842 3.322721 2.183846 1.109570 12 H 2.131875 3.388791 3.924521 3.568107 2.232291 13 H 3.695668 3.240909 2.125549 1.110977 2.179267 14 H 3.238225 3.691566 3.310769 2.179385 1.110976 15 C 3.339033 3.606056 3.856889 3.930305 3.661027 16 C 3.620097 3.346577 3.327346 3.656583 3.940180 17 C 4.743460 4.745984 4.299560 3.774881 3.775368 18 H 5.807739 5.811566 5.360066 4.833675 4.832571 19 H 4.817605 4.821068 4.154158 3.277112 3.275152 20 O 4.092028 4.469396 4.424322 4.009254 3.534867 21 O 4.483820 4.108858 3.612373 3.537497 4.017515 22 H 3.103910 3.632660 4.245491 4.489395 4.025205 23 H 3.658788 3.119730 3.274410 4.020910 4.502551 6 7 8 9 10 6 C 0.000000 7 H 2.136526 0.000000 8 H 3.392127 2.441692 0.000000 9 H 3.924521 4.261301 2.436704 0.000000 10 H 3.319174 4.768365 4.143458 2.548945 0.000000 11 H 2.128570 4.145752 4.772821 4.236734 2.285654 12 H 1.082556 2.436718 4.261311 5.005204 4.232790 13 H 3.314411 4.753462 4.127832 2.556609 1.781337 14 H 2.125373 4.125326 4.748748 4.229519 2.893781 15 C 3.328327 3.727544 4.142855 4.521374 3.735419 16 C 3.870935 4.159502 3.734687 3.702352 3.295707 17 C 4.294529 5.467049 5.471164 4.779470 3.023187 18 H 5.352259 6.472776 6.479103 5.755178 3.996475 19 H 4.146476 5.672231 5.677611 4.661802 2.446745 20 O 3.599274 4.621232 5.200830 5.132951 3.616590 21 O 4.434196 5.215894 4.640443 3.845996 2.788692 22 H 3.274838 3.176159 4.045210 4.983228 4.519037 23 H 4.268493 4.077383 3.192469 3.450373 3.806205 11 12 13 14 15 11 H 0.000000 12 H 2.547384 0.000000 13 H 2.890106 4.233479 0.000000 14 H 1.781414 2.558179 2.270722 0.000000 15 C 3.311860 3.708867 5.039239 4.732600 0.000000 16 C 3.751764 4.538190 4.725344 5.048874 1.356127 17 C 3.026867 4.771372 4.715836 4.718945 2.234886 18 H 3.996852 5.742235 5.722724 5.724282 2.979762 19 H 2.443939 4.649634 4.063277 4.064369 3.009362 20 O 2.796231 3.832974 5.045247 4.496690 1.381457 21 O 3.626890 5.141265 4.494349 5.053121 2.250439 22 H 3.824415 3.461294 5.581872 5.035148 1.081561 23 H 4.537433 5.010492 5.027238 5.593553 2.167769 16 17 18 19 20 16 C 0.000000 17 C 2.234912 0.000000 18 H 2.979887 1.110311 0.000000 19 H 3.009265 1.109381 1.808099 0.000000 20 O 2.250471 1.433112 2.087316 2.090074 0.000000 21 O 1.381459 1.433114 2.087330 2.090006 2.327305 22 H 2.167763 3.282441 3.970421 4.000777 2.181520 23 H 1.081563 3.282476 3.970651 4.000588 3.288796 21 22 23 21 O 0.000000 22 H 3.288769 0.000000 23 H 2.181545 2.602582 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6985726 0.8186004 0.8074432 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.1032705093 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0313255 ==== Energy= 3.132554998E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000487807 -0.000000174 0.000222195 2 6 -0.000495837 0.000002507 0.000227147 3 6 -0.000992822 -0.000005292 0.000468034 4 6 -0.001181003 -0.000005810 0.000559894 5 6 -0.001197977 0.000002939 0.000566126 6 6 -0.000985656 0.000004832 0.000462043 7 1 -0.000016078 0.000000779 0.000008605 8 1 -0.000017441 -0.000000357 0.000009335 9 1 -0.000092671 -0.000000630 0.000044656 10 1 -0.000100686 -0.000005719 0.000051973 11 1 -0.000103201 0.000003786 0.000055526 12 1 -0.000091533 0.000000564 0.000043714 13 1 -0.000104280 0.000002604 0.000042353 14 1 -0.000108602 -0.000001294 0.000041469 15 6 0.001033548 -0.000001946 -0.000496041 16 6 0.001028017 -0.000001899 -0.000495159 17 6 0.000820304 0.000002827 -0.000324814 18 1 0.000067776 0.000000652 0.000008300 19 1 0.000033087 0.000000176 -0.000041994 20 8 0.001418180 0.000000924 -0.000687345 21 8 0.001400258 0.000001162 -0.000681490 22 1 0.000087591 -0.000000439 -0.000042276 23 1 0.000086833 -0.000000191 -0.000042250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418180 RMS 0.000463802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000063 at pt 67 Maximum DWI gradient std dev = 0.001921381 at pt 71 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 = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 10.19401 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.137226 -0.697239 -0.641594 2 6 10061000 -2.139336 0.689093 -0.642594 3 6 10061000 -1.610113 1.418978 0.413119 4 6 10061003 -1.017910 0.773282 1.635578 5 6 10061003 -1.019533 -0.774701 1.638610 6 6 10061000 -1.606597 -1.423978 0.415579 7 1 10011000 -2.549913 -1.226155 -1.491155 8 1 10011000 -2.553990 1.215519 -1.492742 9 1 10011000 -1.624999 2.500016 0.357760 10 1 10011000 0.023049 1.140681 1.749008 11 1 10011000 0.020128 -1.143622 1.759077 12 1 10011000 -1.618650 -2.505143 0.362038 13 1 10011000 -1.583488 1.137066 2.519943 14 1 10011000 -1.590661 -1.134012 2.521233 15 6 10061000 1.143152 -0.668679 -1.336745 16 6 10061000 1.150400 0.687427 -1.330643 17 6 10061003 2.461944 -0.005233 0.341192 18 1 10011000 3.569659 -0.011027 0.265454 19 1 10011000 2.170749 -0.008261 1.411750 20 8 10081000 1.927961 -1.163106 -0.312988 21 8 10081000 1.940809 1.164151 -0.302804 22 1 10011000 0.591046 -1.285828 -2.032501 23 1 10011000 0.604805 1.316685 -2.020669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386334 0.000000 3 C 2.422529 1.388287 0.000000 4 C 2.932714 2.540620 1.504005 0.000000 5 C 2.540585 2.932669 2.581248 1.547987 0.000000 6 C 1.388284 2.422521 2.842959 2.581259 1.503998 7 H 1.082504 2.134667 3.392081 4.015126 3.513019 8 H 2.134663 1.082504 2.136494 3.513047 4.015084 9 H 3.388735 2.131829 1.082557 2.232260 3.568044 10 H 3.709409 3.255702 2.128206 1.109704 2.183541 11 H 3.258322 3.713510 3.322079 2.183414 1.109734 12 H 2.131834 3.388737 3.924463 3.568033 2.232264 13 H 3.696839 3.242112 2.125768 1.110999 2.179368 14 H 3.239287 3.692500 3.310933 2.179495 1.110997 15 C 3.353346 3.619408 3.873087 3.947676 3.679835 16 C 3.633259 3.360919 3.346088 3.675242 3.957637 17 C 4.753641 4.756227 4.314533 3.793534 3.794213 18 H 5.819121 5.823001 5.375571 4.851616 4.850716 19 H 4.821780 4.825294 4.162834 3.290662 3.288889 20 O 4.104968 4.481315 4.439860 4.027985 3.556307 21 O 4.495545 4.121738 3.631326 3.558669 4.036318 22 H 3.118417 3.645152 4.259358 4.503718 4.041321 23 H 3.671032 3.134210 3.292363 4.036909 4.516934 6 7 8 9 10 6 C 0.000000 7 H 2.136496 0.000000 8 H 3.392077 2.441678 0.000000 9 H 3.924463 4.261256 2.436661 0.000000 10 H 3.318320 4.766623 4.141941 2.549397 0.000000 11 H 2.128338 4.144386 4.771369 4.236299 2.284327 12 H 1.082557 2.436675 4.261267 5.005165 4.232126 13 H 3.314789 4.754755 4.129125 2.556246 1.781941 14 H 2.125585 4.126489 4.749768 4.229415 2.893893 15 C 3.346974 3.738095 4.152517 4.535928 3.748371 16 C 3.886947 4.168918 3.745352 3.720084 3.310681 17 C 4.309454 5.474199 5.478425 4.793709 3.040275 18 H 5.367737 6.481618 6.488047 5.770471 4.013205 19 H 4.155111 5.674043 5.679513 4.670123 2.458948 20 O 3.618282 4.630703 5.209373 5.147028 3.631522 21 O 4.449559 5.224206 4.649926 3.864695 2.808609 22 H 3.292691 3.187826 4.054544 4.995680 4.528838 23 H 4.282154 4.086401 3.204205 3.468317 3.818361 11 12 13 14 15 11 H 0.000000 12 H 2.547754 0.000000 13 H 2.889989 4.233612 0.000000 14 H 1.782026 2.557911 2.271089 0.000000 15 C 3.327292 3.726394 5.056612 4.751238 0.000000 16 C 3.765186 4.552506 4.743768 5.066360 1.356139 17 C 3.044469 4.785522 4.734693 4.738177 2.234915 18 H 4.014082 5.757473 5.740711 5.742695 2.981189 19 H 2.456593 4.657881 4.078499 4.080009 3.007712 20 O 2.816676 3.851645 5.064244 4.518225 1.381471 21 O 3.642277 5.155141 4.515451 5.072279 2.250457 22 H 3.836957 3.478980 5.596763 5.051672 1.081560 23 H 4.547685 5.022690 5.043614 5.608464 2.167773 16 17 18 19 20 16 C 0.000000 17 C 2.234940 0.000000 18 H 2.981305 1.110317 0.000000 19 H 3.007626 1.109459 1.808578 0.000000 20 O 2.250487 1.433094 2.087356 2.089817 0.000000 21 O 1.381473 1.433098 2.087370 2.089765 2.327315 22 H 2.167768 3.282469 3.972135 3.998813 2.181543 23 H 1.081562 3.282502 3.972347 3.998645 3.288811 21 22 23 21 O 0.000000 22 H 3.288786 0.000000 23 H 2.181567 2.602577 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6971990 0.8123576 0.8016902 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.9598083050 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0311001 ==== Energy= 3.110013785E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445838 -0.000000218 0.000199360 2 6 -0.000454907 0.000002351 0.000204445 3 6 -0.000858662 -0.000004170 0.000398054 4 6 -0.001024697 -0.000004347 0.000479198 5 6 -0.001041929 0.000002598 0.000485906 6 6 -0.000849175 0.000004198 0.000391773 7 1 -0.000016717 0.000000689 0.000008621 8 1 -0.000018258 -0.000000318 0.000009363 9 1 -0.000079254 -0.000000507 0.000037516 10 1 -0.000088168 -0.000004404 0.000045756 11 1 -0.000090807 0.000002544 0.000049570 12 1 -0.000077766 0.000000476 0.000036527 13 1 -0.000090907 0.000002275 0.000035831 14 1 -0.000095400 -0.000000796 0.000034852 15 6 0.000902088 -0.000001774 -0.000425640 16 6 0.000896960 -0.000001867 -0.000424483 17 6 0.000729419 0.000002062 -0.000287719 18 1 0.000060008 0.000000554 0.000004772 19 1 0.000033023 0.000000102 -0.000036607 20 8 0.001237329 0.000000699 -0.000590128 21 8 0.001221379 0.000000412 -0.000584421 22 1 0.000076502 -0.000000406 -0.000036321 23 1 0.000075776 -0.000000153 -0.000036224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237329 RMS 0.000403654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 67 Maximum DWI gradient std dev = 0.002060972 at pt 71 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 = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 10.41189 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.141778 -0.697216 -0.639599 2 6 10061000 -2.143992 0.689091 -0.640541 3 6 10061000 -1.618628 1.418947 0.417071 4 6 10061003 -1.028144 0.773244 1.640334 5 6 10061003 -1.029955 -0.774676 1.643443 6 6 10061000 -1.614999 -1.423943 0.419460 7 1 10011000 -2.552167 -1.226131 -1.490274 8 1 10011000 -2.556448 1.215530 -1.491752 9 1 10011000 -1.634358 2.499998 0.362170 10 1 10011000 0.013179 1.139953 1.754117 11 1 10011000 0.009947 -1.143121 1.764695 12 1 10011000 -1.627795 -2.505121 0.366316 13 1 10011000 -1.594400 1.137331 2.524165 14 1 10011000 -1.602182 -1.134080 2.525341 15 6 10061000 1.152149 -0.668704 -1.340953 16 6 10061000 1.159344 0.687413 -1.334837 17 6 10061003 2.469312 -0.005213 0.338278 18 1 10011000 3.577253 -0.010963 0.265800 19 1 10011000 2.174298 -0.008265 1.407871 20 8 10081000 1.937227 -1.163107 -0.317374 21 8 10081000 1.949955 1.164156 -0.307144 22 1 10011000 0.600109 -1.285860 -2.036755 23 1 10011000 0.613784 1.316650 -2.024910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386309 0.000000 3 C 2.422475 1.388251 0.000000 4 C 2.932665 2.540589 1.503987 0.000000 5 C 2.540557 2.932623 2.581183 1.547924 0.000000 6 C 1.388249 2.422468 2.842894 2.581194 1.503981 7 H 1.082506 2.134649 3.392035 4.015078 3.512994 8 H 2.134646 1.082505 2.136467 3.513017 4.015040 9 H 3.388686 2.131793 1.082558 2.232236 3.567976 10 H 3.707951 3.254390 2.127986 1.109854 2.183159 11 H 3.257205 3.712360 3.321527 2.183014 1.109887 12 H 2.131798 3.388688 3.924407 3.567965 2.232242 13 H 3.697916 3.243198 2.125968 1.111019 2.179459 14 H 3.240194 3.693280 3.311045 2.179596 1.111017 15 C 3.367887 3.633005 3.889234 3.964967 3.698571 16 C 3.646637 3.375511 3.364737 3.693794 3.975033 17 C 4.764164 4.766835 4.329630 3.812288 3.813187 18 H 5.830781 5.834739 5.391170 4.869703 4.869037 19 H 4.826520 4.830106 4.171919 3.304607 3.303047 20 O 4.118151 4.493487 4.455392 4.046665 3.577688 21 O 4.507495 4.134881 3.650232 3.579742 4.055086 22 H 3.133129 3.657860 4.273177 4.517975 4.057373 23 H 3.683458 3.148910 3.310196 4.052805 4.531262 6 7 8 9 10 6 C 0.000000 7 H 2.136469 0.000000 8 H 3.392031 2.441665 0.000000 9 H 3.924407 4.261216 2.436624 0.000000 10 H 3.317505 4.765021 4.140575 2.549827 0.000000 11 H 2.128137 4.143205 4.770122 4.235933 2.283100 12 H 1.082558 2.436638 4.261227 5.005125 4.231471 13 H 3.315167 4.755943 4.130283 2.555911 1.782496 14 H 2.125776 4.127483 4.750613 4.229287 2.894029 15 C 3.365493 3.748996 4.162543 4.550376 3.761376 16 C 3.902866 4.178651 3.756413 3.737655 3.325676 17 C 4.324462 5.481741 5.486118 4.807989 3.057547 18 H 5.383270 6.490779 6.497351 5.785767 4.030176 19 H 4.164117 5.676435 5.682028 4.678754 2.471583 20 O 3.637206 4.640509 5.218256 5.161041 3.646521 21 O 4.464875 5.232817 4.659786 3.883266 2.828512 22 H 3.310402 3.199852 4.064214 5.008035 4.538696 23 H 4.295726 4.095706 3.216342 3.486059 3.830533 11 12 13 14 15 11 H 0.000000 12 H 2.548079 0.000000 13 H 2.889842 4.233779 0.000000 14 H 1.782589 2.557694 2.271425 0.000000 15 C 3.342865 3.743699 5.073897 4.769816 0.000000 16 C 3.778766 4.566655 4.762082 5.083782 1.356150 17 C 3.062348 4.799647 4.753658 4.757588 2.234939 18 H 4.031642 5.772647 5.758887 5.761377 2.982517 19 H 2.469744 4.666373 4.094092 4.096096 3.006161 20 O 2.837220 3.870119 5.083183 4.539745 1.381484 21 O 3.657824 5.168892 4.536461 5.091418 2.250474 22 H 3.849635 3.496414 5.611570 5.068121 1.081559 23 H 4.558091 5.034736 5.059872 5.623287 2.167778 16 17 18 19 20 16 C 0.000000 17 C 2.234964 0.000000 18 H 2.982625 1.110324 0.000000 19 H 3.006085 1.109537 1.809037 0.000000 20 O 2.250502 1.433077 2.087393 2.089577 0.000000 21 O 1.381486 1.433083 2.087407 2.089539 2.327321 22 H 2.167773 3.282492 3.973727 3.996970 2.181565 23 H 1.081561 3.282523 3.973922 3.996822 3.288825 21 22 23 21 O 0.000000 22 H 3.288802 0.000000 23 H 2.181588 2.602573 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6959127 0.8061532 0.7959445 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.8166432363 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0309047 ==== Energy= 3.090466480E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403049 -0.000000238 0.000176720 2 6 -0.000413349 0.000002193 0.000182044 3 6 -0.000738667 -0.000003158 0.000336366 4 6 -0.000880054 -0.000003052 0.000405557 5 6 -0.000897901 0.000002357 0.000412902 6 6 -0.000726704 0.000003633 0.000329707 7 1 -0.000016737 0.000000610 0.000008364 8 1 -0.000018489 -0.000000280 0.000009130 9 1 -0.000067554 -0.000000402 0.000031375 10 1 -0.000076417 -0.000003329 0.000039499 11 1 -0.000079240 0.000001505 0.000043655 12 1 -0.000065691 0.000000401 0.000030326 13 1 -0.000078150 0.000002029 0.000030121 14 1 -0.000082901 -0.000000348 0.000029026 15 6 0.000780988 -0.000001624 -0.000361918 16 6 0.000776282 -0.000001811 -0.000360513 17 6 0.000643101 0.000001336 -0.000252287 18 1 0.000052702 0.000000458 0.000002061 19 1 0.000032236 0.000000035 -0.000031611 20 8 0.001070906 0.000000393 -0.000502222 21 8 0.001056826 -0.000000219 -0.000496614 22 1 0.000066272 -0.000000372 -0.000030923 23 1 0.000065588 -0.000000117 -0.000030764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070906 RMS 0.000348488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 67 Maximum DWI gradient std dev = 0.002225131 at pt 71 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 = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 10.62977 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.146538 -0.697193 -0.637554 2 6 10061000 -2.148890 0.689091 -0.638427 3 6 10061000 -1.627125 1.418922 0.420941 4 6 10061003 -1.038315 0.773214 1.644989 5 6 10061003 -1.040355 -0.774648 1.648198 6 6 10061000 -1.623330 -1.423908 0.423241 7 1 10011000 -2.554741 -1.226109 -1.489282 8 1 10011000 -2.559294 1.215540 -1.490624 9 1 10011000 -1.643623 2.499983 0.366452 10 1 10011000 0.003348 1.139255 1.759165 11 1 10011000 -0.000268 -1.142686 1.770393 12 1 10011000 -1.636753 -2.505096 0.370433 13 1 10011000 -1.605239 1.137614 2.528286 14 1 10011000 -1.613782 -1.134101 2.529319 15 6 10061000 1.161166 -0.668729 -1.345092 16 6 10061000 1.168305 0.687398 -1.338957 17 6 10061003 2.476838 -0.005200 0.335320 18 1 10011000 3.584980 -0.010903 0.265857 19 1 10011000 2.178281 -0.008279 1.404008 20 8 10081000 1.946518 -1.163111 -0.321694 21 8 10081000 1.959123 1.164157 -0.311412 22 1 10011000 0.609194 -1.285893 -2.040940 23 1 10011000 0.622775 1.316614 -2.029070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386286 0.000000 3 C 2.422425 1.388219 0.000000 4 C 2.932620 2.540559 1.503971 0.000000 5 C 2.540531 2.932581 2.581124 1.547866 0.000000 6 C 1.388217 2.422419 2.842833 2.581135 1.503968 7 H 1.082508 2.134633 3.391992 4.015034 3.512971 8 H 2.134630 1.082507 2.136442 3.512990 4.015000 9 H 3.388641 2.131762 1.082560 2.232216 3.567914 10 H 3.706590 3.253186 2.127792 1.109993 2.182809 11 H 3.256248 3.711387 3.321072 2.182645 1.110030 12 H 2.131767 3.388644 3.924354 3.567904 2.232224 13 H 3.698928 3.244195 2.126151 1.111037 2.179540 14 H 3.240957 3.693911 3.311096 2.179690 1.111036 15 C 3.382651 3.646851 3.905346 3.982148 3.717216 16 C 3.660224 3.390358 3.383312 3.712206 3.992349 17 C 4.775034 4.777822 4.344878 3.831118 3.832277 18 H 5.842725 5.846792 5.406892 4.887914 4.887524 19 H 4.831835 4.835521 4.181439 3.318929 3.317614 20 O 4.131579 4.505922 4.470942 4.065270 3.598998 21 O 4.519673 4.148300 3.669117 3.600691 4.073807 22 H 3.148034 3.670781 4.286958 4.532139 4.073343 23 H 3.696056 3.163827 3.327924 4.068565 4.545512 6 7 8 9 10 6 C 0.000000 7 H 2.136445 0.000000 8 H 3.391989 2.441653 0.000000 9 H 3.924355 4.261179 2.436592 0.000000 10 H 3.316712 4.763525 4.139333 2.550244 0.000000 11 H 2.127966 4.142195 4.769075 4.235647 2.281972 12 H 1.082560 2.436606 4.261190 5.005086 4.230816 13 H 3.315560 4.757058 4.131336 2.555593 1.783004 14 H 2.125946 4.128320 4.751289 4.229120 2.894200 15 C 3.383891 3.760243 4.172945 4.564752 3.774356 16 C 3.918697 4.188696 3.767881 3.755107 3.340608 17 C 4.339568 5.489680 5.494261 4.822355 3.074941 18 H 5.398875 6.500262 6.507034 5.801117 4.047334 19 H 4.173507 5.679413 5.685177 4.687734 2.484613 20 O 3.656058 4.650652 5.227496 5.175028 3.661526 21 O 4.480152 5.241728 4.670040 3.901757 2.848326 22 H 3.327973 3.212224 4.074228 5.020317 4.548537 23 H 4.309209 4.105292 3.228886 3.503634 3.842638 11 12 13 14 15 11 H 0.000000 12 H 2.548359 0.000000 13 H 2.889654 4.233989 0.000000 14 H 1.783107 2.557527 2.271731 0.000000 15 C 3.358543 3.760800 5.091064 4.788316 0.000000 16 C 3.792470 4.580653 4.780253 5.101120 1.356160 17 C 3.080481 4.813766 4.772680 4.777157 2.234961 18 H 4.049514 5.787782 5.777200 5.780308 2.983750 19 H 2.483383 4.675131 4.109999 4.112607 3.004708 20 O 2.857835 3.888418 5.102029 4.561234 1.381497 21 O 3.673506 5.182533 4.557331 5.110518 2.250489 22 H 3.862411 3.513610 5.626272 5.084480 1.081558 23 H 4.568617 5.046637 5.075982 5.638006 2.167782 16 17 18 19 20 16 C 0.000000 17 C 2.234984 0.000000 18 H 2.983852 1.110331 0.000000 19 H 3.004642 1.109613 1.809474 0.000000 20 O 2.250516 1.433062 2.087428 2.089354 0.000000 21 O 1.381500 1.433069 2.087442 2.089330 2.327324 22 H 2.167778 3.282512 3.975200 3.995247 2.181586 23 H 1.081560 3.282542 3.975380 3.995118 3.288839 21 22 23 21 O 0.000000 22 H 3.288817 0.000000 23 H 2.181609 2.602570 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6947136 0.7999879 0.7902075 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.6738417451 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0307366 ==== Energy= 3.073664649E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360039 -0.000000239 0.000154519 2 6 -0.000371830 0.000002038 0.000160209 3 6 -0.000631210 -0.000002256 0.000281886 4 6 -0.000746614 -0.000001906 0.000338518 5 6 -0.000765519 0.000002220 0.000346702 6 6 -0.000616503 0.000003153 0.000274728 7 1 -0.000016249 0.000000539 0.000007892 8 1 -0.000018257 -0.000000243 0.000008696 9 1 -0.000057324 -0.000000314 0.000026078 10 1 -0.000065419 -0.000002472 0.000033320 11 1 -0.000068507 0.000000638 0.000037922 12 1 -0.000055046 0.000000339 0.000024948 13 1 -0.000066074 0.000001864 0.000025127 14 1 -0.000071193 0.000000063 0.000023884 15 6 0.000669383 -0.000001492 -0.000304124 16 6 0.000665117 -0.000001737 -0.000302488 17 6 0.000561586 0.000000634 -0.000218745 18 1 0.000045863 0.000000362 0.000000019 19 1 0.000030877 -0.000000025 -0.000027002 20 8 0.000918134 0.000000021 -0.000422931 21 8 0.000905833 -0.000000768 -0.000417362 22 1 0.000056814 -0.000000337 -0.000026006 23 1 0.000056177 -0.000000083 -0.000025792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918134 RMS 0.000297950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.002420601 at pt 71 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 = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 10.84764 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.151504 -0.697171 -0.635468 2 6 10061000 -2.154043 0.689092 -0.636252 3 6 10061000 -1.635630 1.418903 0.424737 4 6 10061003 -1.048396 0.773194 1.649525 5 6 10061003 -1.050726 -0.774614 1.652865 6 6 10061000 -1.631599 -1.423871 0.426922 7 1 10011000 -2.557633 -1.226089 -1.488188 8 1 10011000 -2.562554 1.215549 -1.489356 9 1 10011000 -1.652846 2.499974 0.370625 10 1 10011000 -0.006405 1.138576 1.764067 11 1 10011000 -0.010510 -1.142325 1.776151 12 1 10011000 -1.645537 -2.505067 0.374393 13 1 10011000 -1.615922 1.137928 2.532318 14 1 10011000 -1.625448 -1.134062 2.533165 15 6 10061000 1.170200 -0.668757 -1.349152 16 6 10061000 1.177279 0.687380 -1.342992 17 6 10061003 2.484531 -0.005194 0.332320 18 1 10011000 3.592849 -0.010848 0.265625 19 1 10011000 2.182707 -0.008308 1.400168 20 8 10081000 1.955838 -1.163119 -0.325948 21 8 10081000 1.968318 1.164151 -0.315604 22 1 10011000 0.618288 -1.285927 -2.045042 23 1 10011000 0.631769 1.316579 -2.033134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386266 0.000000 3 C 2.422381 1.388190 0.000000 4 C 2.932578 2.540532 1.503958 0.000000 5 C 2.540507 2.932541 2.581071 1.547813 0.000000 6 C 1.388188 2.422375 2.842777 2.581081 1.503956 7 H 1.082509 2.134619 3.391954 4.014993 3.512949 8 H 2.134616 1.082508 2.136420 3.512965 4.014962 9 H 3.388601 2.131734 1.082561 2.232200 3.567858 10 H 3.705292 3.252063 2.127619 1.110121 2.182491 11 H 3.255446 3.710594 3.320726 2.182304 1.110162 12 H 2.131739 3.388604 3.924305 3.567847 2.232209 13 H 3.699907 3.245129 2.126319 1.111054 2.179611 14 H 3.241581 3.694389 3.311073 2.179779 1.111053 15 C 3.397627 3.660953 3.921440 3.999182 3.735749 16 C 3.674013 3.405465 3.401831 3.730436 4.009562 17 C 4.786259 4.789211 4.360313 3.849999 3.851479 18 H 5.854964 5.859187 5.422777 4.906227 4.906176 19 H 4.837741 4.841568 4.191432 3.333610 3.332592 20 O 4.145258 4.518639 4.486536 4.083775 3.620229 21 O 4.532082 4.162013 3.688014 3.621483 4.092469 22 H 3.163113 3.683913 4.300705 4.546168 4.089201 23 H 3.708809 3.178957 3.345549 4.084140 4.559656 6 7 8 9 10 6 C 0.000000 7 H 2.136423 0.000000 8 H 3.391951 2.441643 0.000000 9 H 3.924306 4.261146 2.436564 0.000000 10 H 3.315924 4.762097 4.138186 2.550657 0.000000 11 H 2.127820 4.141348 4.768231 4.235459 2.280936 12 H 1.082561 2.436579 4.261158 5.005048 4.230140 13 H 3.315985 4.758137 4.132311 2.555279 1.783467 14 H 2.126097 4.129010 4.751790 4.228895 2.894425 15 C 3.402164 3.771829 4.183744 4.579091 3.787214 16 C 3.934434 4.199049 3.779780 3.772478 3.355369 17 C 4.354782 5.498023 5.502889 4.836861 3.092390 18 H 5.414565 6.510078 6.517131 5.816577 4.064621 19 H 4.183296 5.682995 5.688996 4.697117 2.497995 20 O 3.674848 4.661136 5.237121 5.189032 3.676460 21 O 4.495398 5.250946 4.680719 3.920224 2.867964 22 H 3.345389 3.224926 4.084595 5.032548 4.558264 23 H 4.322589 4.115144 3.241851 3.521071 3.854567 11 12 13 14 15 11 H 0.000000 12 H 2.548589 0.000000 13 H 2.889410 4.234257 0.000000 14 H 1.783582 2.557412 2.272011 0.000000 15 C 3.374294 3.777700 5.108072 4.806719 0.000000 16 C 3.806273 4.594499 4.798229 5.118352 1.356169 17 C 3.098862 4.827899 4.791705 4.796873 2.234979 18 H 4.067693 5.802900 5.795592 5.799481 2.984892 19 H 2.497511 4.684174 4.126161 4.129535 3.003353 20 O 2.878502 3.906559 5.120739 4.582683 1.381509 21 O 3.689312 5.196076 4.578005 5.129564 2.250503 22 H 3.875245 3.530563 5.640833 5.100725 1.081558 23 H 4.579234 5.058388 5.091894 5.652589 2.167787 16 17 18 19 20 16 C 0.000000 17 C 2.235003 0.000000 18 H 2.984987 1.110337 0.000000 19 H 3.003297 1.109688 1.809888 0.000000 20 O 2.250528 1.433047 2.087461 2.089147 0.000000 21 O 1.381513 1.433056 2.087475 2.089138 2.327326 22 H 2.167783 3.282528 3.976559 3.993644 2.181606 23 H 1.081559 3.282558 3.976727 3.993532 3.288852 21 22 23 21 O 0.000000 22 H 3.288832 0.000000 23 H 2.181629 2.602568 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6936043 0.7938618 0.7844797 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.5314750426 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0305938 ==== Energy= 3.059377564E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317309 -0.000000221 0.000132947 2 6 -0.000330965 0.000001883 0.000139172 3 6 -0.000534882 -0.000001451 0.000233685 4 6 -0.000623832 -0.000000878 0.000277617 5 6 -0.000644383 0.000002194 0.000286915 6 6 -0.000516981 0.000002762 0.000225856 7 1 -0.000015351 0.000000476 0.000007255 8 1 -0.000017679 -0.000000205 0.000008115 9 1 -0.000048358 -0.000000243 0.000021493 10 1 -0.000055148 -0.000001814 0.000027298 11 1 -0.000058616 -0.000000085 0.000032495 12 1 -0.000045595 0.000000288 0.000020255 13 1 -0.000054711 0.000001782 0.000020764 14 1 -0.000060350 0.000000458 0.000019326 15 6 0.000566525 -0.000001376 -0.000251632 16 6 0.000562718 -0.000001651 -0.000249765 17 6 0.000484997 -0.000000066 -0.000187229 18 1 0.000039489 0.000000265 -0.000001475 19 1 0.000029077 -0.000000080 -0.000022766 20 8 0.000778213 -0.000000415 -0.000351592 21 8 0.000767615 -0.000001272 -0.000345979 22 1 0.000048054 -0.000000300 -0.000021511 23 1 0.000047473 -0.000000050 -0.000021245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778213 RMS 0.000251716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 35 Maximum DWI gradient std dev = 0.002658165 at pt 71 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 = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 11.06552 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.156681 -0.697149 -0.633350 2 6 10061000 -2.159480 0.689096 -0.634015 3 6 10061000 -1.644180 1.418891 0.428464 4 6 10061003 -1.058351 0.773187 1.653914 5 6 10061003 -1.061062 -0.774572 1.657434 6 6 10061000 -1.639805 -1.423831 0.430496 7 1 10011000 -2.560844 -1.226071 -1.487003 8 1 10011000 -2.566275 1.215556 -1.487939 9 1 10011000 -1.662091 2.499971 0.374708 10 1 10011000 -0.016029 1.137899 1.768714 11 1 10011000 -0.020780 -1.142048 1.781962 12 1 10011000 -1.654147 -2.505034 0.378193 13 1 10011000 -1.626343 1.138298 2.536272 14 1 10011000 -1.637187 -1.133942 2.536869 15 6 10061000 1.179242 -0.668786 -1.353117 16 6 10061000 1.186258 0.687358 -1.346921 17 6 10061003 2.492405 -0.005200 0.329281 18 1 10011000 3.600878 -0.010803 0.265095 19 1 10011000 2.187602 -0.008357 1.396358 20 8 10081000 1.965195 -1.163134 -0.330131 21 8 10081000 1.977548 1.164136 -0.319713 22 1 10011000 0.627372 -1.285960 -2.049036 23 1 10011000 0.640744 1.316546 -2.037071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386248 0.000000 3 C 2.422341 1.388164 0.000000 4 C 2.932540 2.540507 1.503947 0.000000 5 C 2.540485 2.932505 2.581022 1.547765 0.000000 6 C 1.388163 2.422335 2.842726 2.581032 1.503947 7 H 1.082511 2.134607 3.391919 4.014956 3.512930 8 H 2.134603 1.082510 2.136400 3.512942 4.014927 9 H 3.388565 2.131710 1.082563 2.232186 3.567808 10 H 3.704011 3.250987 2.127463 1.110238 2.182206 11 H 3.254802 3.709997 3.320511 2.181989 1.110285 12 H 2.131715 3.388568 3.924260 3.567796 2.232198 13 H 3.700895 3.246034 2.126476 1.111070 2.179672 14 H 3.242060 3.694694 3.310948 2.179862 1.111068 15 C 3.412806 3.675325 3.937530 4.016011 3.754140 16 C 3.687992 3.420848 3.420309 3.748420 4.026641 17 C 4.797859 4.801044 4.375981 3.868903 3.870795 18 H 5.867517 5.871966 5.438874 4.924619 4.925002 19 H 4.844269 4.848297 4.201953 3.348635 3.347995 20 O 4.159200 4.531672 4.502211 4.102146 3.641377 21 O 4.544733 4.176057 3.706964 3.642078 4.111065 22 H 3.178335 3.697252 4.314415 4.559998 4.104905 23 H 3.721691 3.194293 3.363066 4.099455 4.573651 6 7 8 9 10 6 C 0.000000 7 H 2.136404 0.000000 8 H 3.391917 2.441633 0.000000 9 H 3.924261 4.261116 2.436539 0.000000 10 H 3.315107 4.760686 4.137097 2.551081 0.000000 11 H 2.127699 4.140666 4.767609 4.235395 2.279990 12 H 1.082563 2.436555 4.261129 5.005013 4.229414 13 H 3.316470 4.759230 4.133245 2.554954 1.783888 14 H 2.126229 4.129549 4.752097 4.228579 2.894732 15 C 3.420292 3.783746 4.194976 4.593427 3.799817 16 C 3.950059 4.209704 3.792148 3.789811 3.369817 17 C 4.370117 5.506791 5.512057 4.851575 3.109804 18 H 5.430356 6.520241 6.527700 5.832225 4.081960 19 H 4.193507 5.687208 5.693547 4.706975 2.511681 20 O 3.693582 4.671974 5.247181 5.203109 3.691226 21 O 4.510613 5.260481 4.691879 3.938737 2.887311 22 H 3.362616 3.237930 4.095338 5.044745 4.567742 23 H 4.335834 4.125244 3.255259 3.538392 3.866169 11 12 13 14 15 11 H 0.000000 12 H 2.548762 0.000000 13 H 2.889082 4.234613 0.000000 14 H 1.784018 2.557355 2.272265 0.000000 15 C 3.390096 3.794382 5.124861 4.825001 0.000000 16 C 3.820155 4.608177 4.815938 5.135446 1.356177 17 C 3.117501 4.842052 4.810663 4.816746 2.234996 18 H 4.086198 5.818013 5.813993 5.818911 2.985946 19 H 2.512151 4.693517 4.142511 4.146893 3.002094 20 O 2.899221 3.924546 5.139260 4.604096 1.381522 21 O 3.705245 5.209520 4.598407 5.148547 2.250515 22 H 3.888105 3.547241 5.655201 5.116822 1.081558 23 H 4.589914 5.069960 5.107535 5.666991 2.167791 16 17 18 19 20 16 C 0.000000 17 C 2.235019 0.000000 18 H 2.986037 1.110344 0.000000 19 H 3.002047 1.109760 1.810279 0.000000 20 O 2.250539 1.433034 2.087491 2.088956 0.000000 21 O 1.381526 1.433044 2.087506 2.088962 2.327326 22 H 2.167788 3.282543 3.977810 3.992158 2.181626 23 H 1.081559 3.282573 3.977967 3.992063 3.288864 21 22 23 21 O 0.000000 22 H 3.288845 0.000000 23 H 2.181649 2.602568 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6925905 0.7877748 0.7787608 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.3896253803 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0304739 ==== Energy= 3.047390587E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275223 -0.000000179 0.000112132 2 6 -0.000291310 0.000001725 0.000119130 3 6 -0.000448533 -0.000000725 0.000191008 4 6 -0.000511064 0.000000071 0.000222373 5 6 -0.000534096 0.000002291 0.000233186 6 6 -0.000426702 0.000002464 0.000182249 7 1 -0.000014120 0.000000421 0.000006490 8 1 -0.000016867 -0.000000165 0.000007431 9 1 -0.000040490 -0.000000187 0.000017518 10 1 -0.000045570 -0.000001346 0.000021470 11 1 -0.000049584 -0.000000696 0.000027480 12 1 -0.000037132 0.000000250 0.000016128 13 1 -0.000044052 0.000001787 0.000016958 14 1 -0.000050427 0.000000861 0.000015257 15 6 0.000471768 -0.000001274 -0.000203926 16 6 0.000468444 -0.000001556 -0.000201809 17 6 0.000413364 -0.000000798 -0.000157811 18 1 0.000033575 0.000000164 -0.000002525 19 1 0.000026949 -0.000000131 -0.000018885 20 8 0.000650334 -0.000000923 -0.000287585 21 8 0.000641385 -0.000001776 -0.000281803 22 1 0.000039934 -0.000000261 -0.000017392 23 1 0.000039417 -0.000000017 -0.000017074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650334 RMS 0.000209486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 37 Maximum DWI gradient std dev = 0.002957474 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21788 NET REACTION COORDINATE UP TO THIS POINT = 11.28340 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.162072 -0.697127 -0.631212 2 6 10061000 -2.165248 0.689101 -0.631713 3 6 10061000 -1.652820 1.418891 0.432129 4 6 10061003 -1.068126 0.773198 1.658115 5 6 10061003 -1.071366 -0.774515 1.661894 6 6 10061000 -1.647935 -1.423784 0.433948 7 1 10011000 -2.564372 -1.226059 -1.485740 8 1 10011000 -2.570542 1.215559 -1.486353 9 1 10011000 -1.671444 2.499977 0.378723 10 1 10011000 -0.025443 1.137193 1.772943 11 1 10011000 -0.031095 -1.141881 1.787850 12 1 10011000 -1.662557 -2.504994 0.381814 13 1 10011000 -1.636339 1.138764 2.540160 14 1 10011000 -1.649037 -1.133698 2.540409 15 6 10061000 1.188278 -0.668819 -1.356959 16 6 10061000 1.195228 0.687334 -1.350715 17 6 10061003 2.500485 -0.005223 0.326200 18 1 10011000 3.609092 -0.010773 0.264248 19 1 10011000 2.193007 -0.008436 1.392582 20 8 10081000 1.974603 -1.163160 -0.334239 21 8 10081000 1.986828 1.164109 -0.323729 22 1 10011000 0.636413 -1.285992 -2.052883 23 1 10011000 0.649668 1.316515 -2.040834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386232 0.000000 3 C 2.422305 1.388141 0.000000 4 C 2.932505 2.540484 1.503937 0.000000 5 C 2.540465 2.932471 2.580977 1.547721 0.000000 6 C 1.388140 2.422299 2.842679 2.580987 1.503939 7 H 1.082513 2.134596 3.391888 4.014922 3.512913 8 H 2.134592 1.082511 2.136383 3.512921 4.014895 9 H 3.388533 2.131688 1.082565 2.232174 3.567761 10 H 3.702684 3.249911 2.127320 1.110345 2.181952 11 H 3.254339 3.709635 3.320470 2.181695 1.110399 12 H 2.131694 3.388536 3.924219 3.567749 2.232189 13 H 3.701957 3.246955 2.126626 1.111084 2.179721 14 H 3.242372 3.694784 3.310675 2.179943 1.111083 15 C 3.428170 3.689995 3.953632 4.032548 3.772352 16 C 3.702145 3.436534 3.438762 3.766059 4.043546 17 C 4.809865 4.813393 4.391955 3.887792 3.890246 18 H 5.880413 5.885199 5.455258 4.943060 4.944027 19 H 4.851469 4.855792 4.213089 3.363993 3.363858 20 O 4.173422 4.545077 4.518020 4.120334 3.662447 21 O 4.557643 4.190492 3.726027 3.662412 4.129590 22 H 3.193654 3.710798 4.328078 4.573535 4.120399 23 H 3.734658 3.209832 3.380455 4.114394 4.587436 6 7 8 9 10 6 C 0.000000 7 H 2.136388 0.000000 8 H 3.391886 2.441626 0.000000 9 H 3.924220 4.261090 2.436518 0.000000 10 H 3.314210 4.759215 4.136022 2.551538 0.000000 11 H 2.127602 4.140165 4.767255 4.235506 2.279130 12 H 1.082565 2.436535 4.261103 5.004980 4.228582 13 H 3.317065 4.760410 4.134180 2.554592 1.784268 14 H 2.126342 4.129921 4.752157 4.228118 2.895170 15 C 3.438230 3.795983 4.206703 4.607805 3.811965 16 C 3.965528 4.220651 3.805055 3.807157 3.383733 17 C 4.385580 5.516008 5.521864 4.866598 3.127058 18 H 5.446258 6.530776 6.538835 5.848164 4.099247 19 H 4.204168 5.692100 5.698933 4.717417 2.525601 20 O 3.712252 4.683183 5.257757 5.217331 3.705674 21 O 4.525789 5.270351 4.703612 3.957390 2.906199 22 H 3.379580 3.251195 4.106491 5.056923 4.576770 23 H 4.348881 4.135561 3.269158 3.555615 3.877219 11 12 13 14 15 11 H 0.000000 12 H 2.548859 0.000000 13 H 2.888620 4.235105 0.000000 14 H 1.784419 2.557375 2.272498 0.000000 15 C 3.405947 3.810791 5.141338 4.843134 0.000000 16 C 3.834121 4.621639 4.833267 5.152364 1.356185 17 C 3.136449 4.856219 4.829455 4.836808 2.235011 18 H 4.105085 5.833116 5.832303 5.838646 2.986917 19 H 2.527363 4.703172 4.158954 4.164736 3.000927 20 O 2.920023 3.942357 5.157511 4.625499 1.381534 21 O 3.721339 5.222845 4.618424 5.167467 2.250527 22 H 3.900970 3.563563 5.669293 5.132720 1.081558 23 H 4.600649 5.081293 5.122785 5.681143 2.167796 16 17 18 19 20 16 C 0.000000 17 C 2.235034 0.000000 18 H 2.987005 1.110350 0.000000 19 H 3.000890 1.109830 1.810646 0.000000 20 O 2.250550 1.433021 2.087519 2.088779 0.000000 21 O 1.381538 1.433034 2.087535 2.088802 2.327324 22 H 2.167793 3.282556 3.978957 3.990785 2.181646 23 H 1.081559 3.282586 3.979106 3.990707 3.288877 21 22 23 21 O 0.000000 22 H 3.288858 0.000000 23 H 2.181668 2.602569 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6916830 0.7817264 0.7730492 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.2484009126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0303750 ==== Energy= 3.037503400E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233968 -0.000000102 0.000092126 2 6 -0.000253393 0.000001554 0.000100260 3 6 -0.000371331 -0.000000045 0.000153284 4 6 -0.000407537 0.000001000 0.000172279 5 6 -0.000434330 0.000002538 0.000185234 6 6 -0.000344332 0.000002266 0.000143184 7 1 -0.000012605 0.000000375 0.000005622 8 1 -0.000015927 -0.000000123 0.000006685 9 1 -0.000033611 -0.000000150 0.000014075 10 1 -0.000036639 -0.000001075 0.000015818 11 1 -0.000041456 -0.000001226 0.000022989 12 1 -0.000029468 0.000000223 0.000012468 13 1 -0.000034028 0.000001891 0.000013641 14 1 -0.000041483 0.000001320 0.000011572 15 6 0.000384564 -0.000001189 -0.000160597 16 6 0.000381759 -0.000001452 -0.000158174 17 6 0.000346645 -0.000001614 -0.000130510 18 1 0.000028112 0.000000053 -0.000003219 19 1 0.000024589 -0.000000178 -0.000015339 20 8 0.000533691 -0.000001534 -0.000230345 21 8 0.000526374 -0.000002335 -0.000224198 22 1 0.000032410 -0.000000216 -0.000013615 23 1 0.000031967 0.000000018 -0.000013240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533691 RMS 0.000170995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003352356 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 11.50127 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.167679 -0.697104 -0.629072 2 6 10061000 -2.171431 0.689109 -0.629332 3 6 10061000 -1.661628 1.418905 0.435739 4 6 10061003 -1.077630 0.773237 1.662059 5 6 10061003 -1.081653 -0.774433 1.666234 6 6 10061000 -1.655948 -1.423726 0.437242 7 1 10011000 -2.568209 -1.226054 -1.484423 8 1 10011000 -2.575506 1.215554 -1.484559 9 1 10011000 -1.681039 2.499998 0.382702 10 1 10011000 -0.034512 1.136404 1.776483 11 1 10011000 -0.041500 -1.141869 1.793896 12 1 10011000 -1.670687 -2.504941 0.385209 13 1 10011000 -1.645637 1.139406 2.544004 14 1 10011000 -1.661110 -1.133254 2.543737 15 6 10061000 1.197283 -0.668856 -1.360637 16 6 10061000 1.204164 0.687304 -1.354324 17 6 10061003 2.508811 -0.005276 0.323075 18 1 10011000 3.617529 -0.010772 0.263045 19 1 10011000 2.198995 -0.008563 1.388850 20 8 10081000 1.984077 -1.163205 -0.338266 21 8 10081000 1.996177 1.164061 -0.327631 22 1 10011000 0.645357 -1.286018 -2.056522 23 1 10011000 0.658489 1.316491 -2.044348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386218 0.000000 3 C 2.422273 1.388120 0.000000 4 C 2.932472 2.540463 1.503929 0.000000 5 C 2.540446 2.932438 2.580934 1.547681 0.000000 6 C 1.388119 2.422266 2.842637 2.580945 1.503934 7 H 1.082514 2.134587 3.391861 4.014890 3.512898 8 H 2.134582 1.082513 2.136367 3.512902 4.014865 9 H 3.388505 2.131670 1.082567 2.232164 3.567718 10 H 3.701196 3.248760 2.127183 1.110441 2.181733 11 H 3.254109 3.709598 3.320688 2.181417 1.110507 12 H 2.131676 3.388509 3.924182 3.567704 2.232183 13 H 3.703203 3.247967 2.126772 1.111098 2.179756 14 H 3.242462 3.694564 3.310162 2.180026 1.111096 15 C 3.443683 3.705011 3.969771 4.048649 3.790336 16 C 3.716436 3.452572 3.457214 3.783192 4.060223 17 C 4.822320 4.826377 4.408350 3.906600 3.909874 18 H 5.893688 5.899002 5.472047 4.961495 4.963309 19 H 4.859418 4.864198 4.224985 3.379664 3.380259 20 O 4.187946 4.558950 4.534042 4.138255 3.683458 21 O 4.570832 4.205420 3.745293 3.682378 4.148048 22 H 3.208988 3.724553 4.341676 4.586619 4.135602 23 H 3.747638 3.225573 3.397684 4.128764 4.600921 6 7 8 9 10 6 C 0.000000 7 H 2.136373 0.000000 8 H 3.391859 2.441619 0.000000 9 H 3.924183 4.261067 2.436499 0.000000 10 H 3.313138 4.757556 4.134889 2.552070 0.000000 11 H 2.127532 4.139893 4.767273 4.235888 2.278351 12 H 1.082567 2.436518 4.261081 5.004950 4.227541 13 H 3.317860 4.761803 4.135187 2.554152 1.784607 14 H 2.126434 4.130074 4.751861 4.227409 2.895833 15 C 3.455883 3.808506 4.219039 4.622294 3.823324 16 C 3.980753 4.231862 3.818626 3.824593 3.396758 17 C 4.401165 5.525711 5.532472 4.882089 3.143934 18 H 5.462266 6.541706 6.550701 5.864564 4.116299 19 H 4.215309 5.697738 5.705331 4.728623 2.539639 20 O 3.730826 4.694777 5.268992 5.231818 3.719552 21 O 4.540891 5.280572 4.716081 3.976332 2.924340 22 H 3.396150 3.264644 4.118126 5.069108 4.585006 23 H 4.361616 4.146038 3.283637 3.572765 3.887342 11 12 13 14 15 11 H 0.000000 12 H 2.548845 0.000000 13 H 2.887929 4.235833 0.000000 14 H 1.784789 2.557510 2.272712 0.000000 15 C 3.421901 3.826805 5.157347 4.861092 0.000000 16 C 3.848227 4.634778 4.850024 5.169053 1.356192 17 C 3.155828 4.870358 4.847914 4.857151 2.235023 18 H 4.124486 5.848165 5.850351 5.858802 2.987810 19 H 2.543278 4.713134 4.175334 4.183193 2.999849 20 O 2.941009 3.959920 5.175357 4.646959 1.381546 21 O 3.737690 5.235992 4.637857 5.186344 2.250537 22 H 3.913857 3.579370 5.682973 5.148351 1.081558 23 H 4.611468 5.092263 5.137444 5.694938 2.167801 16 17 18 19 20 16 C 0.000000 17 C 2.235049 0.000000 18 H 2.987897 1.110356 0.000000 19 H 2.999821 1.109898 1.810989 0.000000 20 O 2.250561 1.433009 2.087545 2.088616 0.000000 21 O 1.381550 1.433026 2.087562 2.088658 2.327322 22 H 2.167798 3.282567 3.980007 3.989520 2.181664 23 H 1.081559 3.282598 3.980152 3.989458 3.288889 21 22 23 21 O 0.000000 22 H 3.288870 0.000000 23 H 2.181687 2.602570 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6909009 0.7757170 0.7673423 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.1079743641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0302953 ==== Energy= 3.029527628E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193484 0.000000033 0.000072881 2 6 -0.000217817 0.000001353 0.000082765 3 6 -0.000302865 0.000000631 0.000120182 4 6 -0.000312270 0.000002022 0.000126780 5 6 -0.000344976 0.000002991 0.000142943 6 6 -0.000268508 0.000002190 0.000108021 7 1 -0.000010810 0.000000342 0.000004665 8 1 -0.000014977 -0.000000080 0.000005917 9 1 -0.000027674 -0.000000139 0.000011124 10 1 -0.000028318 -0.000001055 0.000010235 11 1 -0.000034363 -0.000001705 0.000019164 12 1 -0.000022414 0.000000213 0.000009183 13 1 -0.000024474 0.000002112 0.000010727 14 1 -0.000033594 0.000001923 0.000008125 15 6 0.000304463 -0.000001123 -0.000121339 16 6 0.000302242 -0.000001338 -0.000118493 17 6 0.000284751 -0.000002609 -0.000105319 18 1 0.000023091 -0.000000078 -0.000003625 19 1 0.000022078 -0.000000221 -0.000012102 20 8 0.000427509 -0.000002314 -0.000179405 21 8 0.000421869 -0.000003041 -0.000172557 22 1 0.000025448 -0.000000164 -0.000010159 23 1 0.000025094 0.000000056 -0.000009712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427509 RMS 0.000136022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 59 Maximum DWI gradient std dev = 0.003927872 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21787 NET REACTION COORDINATE UP TO THIS POINT = 11.71914 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.173485 -0.697080 -0.626971 2 6 10061000 -2.178185 0.689117 -0.626842 3 6 10061000 -1.670742 1.418944 0.439310 4 6 10061003 -1.086683 0.773326 1.665620 5 6 10061003 -1.091972 -0.774302 1.670448 6 6 10061000 -1.663736 -1.423645 0.440308 7 1 10011000 -2.572299 -1.226065 -1.483105 8 1 10011000 -2.581454 1.215534 -1.482469 9 1 10011000 -1.691128 2.500042 0.386706 10 1 10011000 -0.042968 1.135418 1.778816 11 1 10011000 -0.052120 -1.142117 1.800338 12 1 10011000 -1.678333 -2.504864 0.388275 13 1 10011000 -1.653699 1.140386 2.547849 14 1 10011000 -1.673690 -1.132441 2.546749 15 6 10061000 1.206210 -0.668897 -1.364082 16 6 10061000 1.213021 0.687269 -1.357663 17 6 10061003 2.517445 -0.005385 0.319899 18 1 10011000 3.626252 -0.010829 0.261415 19 1 10011000 2.205688 -0.008779 1.385175 20 8 10081000 1.993635 -1.163284 -0.342200 21 8 10081000 2.005622 1.163978 -0.331385 22 1 10011000 0.654109 -1.286031 -2.059855 23 1 10011000 0.667115 1.316480 -2.047481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386206 0.000000 3 C 2.422245 1.388102 0.000000 4 C 2.932441 2.540442 1.503922 0.000000 5 C 2.540427 2.932405 2.580892 1.547645 0.000000 6 C 1.388101 2.422237 2.842599 2.580904 1.503930 7 H 1.082516 2.134581 3.391837 4.014858 3.512884 8 H 2.134574 1.082514 2.136354 3.512883 4.014833 9 H 3.388481 2.131655 1.082569 2.232157 3.567676 10 H 3.699320 3.247387 2.127043 1.110525 2.181555 11 H 3.254240 3.710091 3.321351 2.181145 1.110609 12 H 2.131661 3.388485 3.924148 3.567659 2.232181 13 H 3.704854 3.249214 2.126927 1.111111 2.179771 14 H 3.242196 3.693815 3.309211 2.180118 1.111109 15 C 3.459258 3.720464 3.985995 4.064045 3.808034 16 C 3.730785 3.469060 3.475708 3.799511 4.076597 17 C 4.835269 4.840205 4.425368 3.925187 3.929772 18 H 5.907378 5.913578 5.489448 4.979804 4.982961 19 H 4.868228 4.873768 4.237896 3.395592 3.397347 20 O 4.202777 4.573455 4.550420 4.155739 3.704462 21 O 4.584305 4.221022 3.764922 3.701756 4.166457 22 H 3.224175 3.738533 4.355187 4.598964 4.150401 23 H 3.760490 3.241532 3.414704 4.142215 4.613974 6 7 8 9 10 6 C 0.000000 7 H 2.136362 0.000000 8 H 3.391835 2.441615 0.000000 9 H 3.924149 4.261047 2.436484 0.000000 10 H 3.311691 4.755443 4.133559 2.552764 0.000000 11 H 2.127498 4.139970 4.767900 4.236748 2.277655 12 H 1.082568 2.436506 4.261064 5.004923 4.226071 13 H 3.319049 4.763665 4.136404 2.553547 1.784906 14 H 2.126498 4.129889 4.750959 4.226231 2.896922 15 C 3.473047 3.821221 4.232197 4.637025 3.833250 16 C 3.995546 4.243257 3.833103 3.842271 3.408203 17 C 4.416813 5.535917 5.544181 4.898338 3.159997 18 H 5.478323 6.553028 6.563589 5.881726 4.132743 19 H 4.226945 5.704207 5.713059 4.740918 2.553545 20 O 3.749196 4.706736 5.281139 5.246784 3.732358 21 O 4.555820 5.291137 4.729579 3.995834 2.941172 22 H 3.412061 3.278102 4.130384 5.081353 4.591811 23 H 4.373814 4.156544 3.298883 3.589902 3.895838 11 12 13 14 15 11 H 0.000000 12 H 2.548641 0.000000 13 H 2.886806 4.237006 0.000000 14 H 1.785137 2.557846 2.272916 0.000000 15 C 3.438152 3.842150 5.172600 4.878862 0.000000 16 C 3.862669 4.647358 4.865842 5.185449 1.356199 17 C 3.175929 4.884325 4.865695 4.877984 2.235035 18 H 4.144698 5.863013 5.867789 5.879639 2.988628 19 H 2.560179 4.723333 4.191331 4.202552 2.998854 20 O 2.962438 3.977032 5.192526 4.668646 1.381557 21 O 3.754548 5.248795 4.656305 5.205242 2.250546 22 H 3.926903 3.594326 5.696000 5.163627 1.081558 23 H 4.622523 5.102618 5.151140 5.708199 2.167806 16 17 18 19 20 16 C 0.000000 17 C 2.235063 0.000000 18 H 2.988718 1.110361 0.000000 19 H 2.998838 1.109962 1.811309 0.000000 20 O 2.250571 1.432998 2.087568 2.088462 0.000000 21 O 1.381563 1.433019 2.087588 2.088532 2.327318 22 H 2.167803 3.282576 3.980963 3.988358 2.181681 23 H 1.081559 3.282611 3.981110 3.988314 3.288901 21 22 23 21 O 0.000000 22 H 3.288881 0.000000 23 H 2.181707 2.602573 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6902783 0.7697509 0.7616392 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.9687033504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0302328 ==== Energy= 3.023282233E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153283 0.000000301 0.000054187 2 6 -0.000185512 0.000001061 0.000066972 3 6 -0.000243427 0.000001381 0.000091797 4 6 -0.000223841 0.000003403 0.000085235 5 6 -0.000266501 0.000003760 0.000106631 6 6 -0.000197513 0.000002297 0.000076156 7 1 -0.000008661 0.000000339 0.000003611 8 1 -0.000014180 -0.000000054 0.000005194 9 1 -0.000022742 -0.000000193 0.000008677 10 1 -0.000020690 -0.000001483 0.000004431 11 1 -0.000028704 -0.000002135 0.000016264 12 1 -0.000015728 0.000000244 0.000006180 13 1 -0.000014968 0.000002441 0.000007989 14 1 -0.000026889 0.000002896 0.000004603 15 6 0.000231158 -0.000001088 -0.000085990 16 6 0.000229654 -0.000001207 -0.000082478 17 6 0.000227598 -0.000003981 -0.000082227 18 1 0.000018504 -0.000000252 -0.000003801 19 1 0.000019486 -0.000000254 -0.000009154 20 8 0.000331100 -0.000003412 -0.000134488 21 8 0.000327314 -0.000004073 -0.000126312 22 1 0.000019030 -0.000000093 -0.000007017 23 1 0.000018793 0.000000102 -0.000006461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331100 RMS 0.000104453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 79 Maximum DWI gradient std dev = 0.004949360 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21784 NET REACTION COORDINATE UP TO THIS POINT = 11.93697 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.179376 -0.697056 -0.625006 2 6 10061000 -2.185824 0.689126 -0.624170 3 6 10061000 -1.680459 1.419032 0.442895 4 6 10061003 -1.094864 0.773515 1.668518 5 6 10061003 -1.102468 -0.774066 1.674561 6 6 10061000 -1.670989 -1.423516 0.442975 7 1 10011000 -2.576413 -1.226108 -1.481926 8 1 10011000 -2.588995 1.215476 -1.479886 9 1 10011000 -1.702271 2.500133 0.390884 10 1 10011000 -0.050184 1.133950 1.778765 11 1 10011000 -0.063295 -1.142888 1.807867 12 1 10011000 -1.684940 -2.504736 0.390753 13 1 10011000 -1.659264 1.142111 2.551802 14 1 10011000 -1.687555 -1.130840 2.549191 15 6 10061000 1.214946 -0.668947 -1.367170 16 6 10061000 1.221696 0.687225 -1.360567 17 6 10061003 2.526467 -0.005610 0.316670 18 1 10011000 3.635334 -0.011016 0.259233 19 1 10011000 2.213283 -0.009176 1.381591 20 8 10081000 2.003274 -1.163436 -0.346019 21 8 10081000 2.015185 1.163822 -0.334907 22 1 10011000 0.662475 -1.286009 -2.062712 23 1 10011000 0.675367 1.316505 -2.049988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386198 0.000000 3 C 2.422222 1.388087 0.000000 4 C 2.932405 2.540421 1.503917 0.000000 5 C 2.540407 2.932364 2.580843 1.547611 0.000000 6 C 1.388087 2.422213 2.842564 2.580857 1.503930 7 H 1.082518 2.134578 3.391818 4.014819 3.512871 8 H 2.134570 1.082516 2.136342 3.512863 4.014795 9 H 3.388463 2.131644 1.082571 2.232152 3.567628 10 H 3.696506 3.245447 2.126879 1.110596 2.181441 11 H 3.255063 3.711632 3.322920 2.180860 1.110712 12 H 2.131652 3.388468 3.924117 3.567605 2.232187 13 H 3.707446 3.251040 2.127117 1.111126 2.179749 14 H 3.241232 3.691988 3.307323 2.180238 1.111122 15 C 3.474625 3.736530 4.002419 4.078151 3.825387 16 C 3.744939 3.486184 3.494355 3.814348 4.092568 17 C 4.848691 4.855258 4.443395 3.943167 3.950134 18 H 5.921434 5.929290 5.507851 4.997633 5.003215 19 H 4.878018 4.884962 4.252312 3.411564 3.415420 20 O 4.217808 4.588889 4.567429 4.172360 3.725585 21 O 4.597974 4.237628 3.785220 3.720007 4.184869 22 H 3.238823 3.752781 4.368598 4.609984 4.164651 23 H 3.772871 3.257756 3.431456 4.154016 4.626386 6 7 8 9 10 6 C 0.000000 7 H 2.136353 0.000000 8 H 3.391816 2.441617 0.000000 9 H 3.924120 4.261034 2.436473 0.000000 10 H 3.309377 4.752242 4.131708 2.553832 0.000000 11 H 2.127525 4.140703 4.769734 4.238594 2.277062 12 H 1.082570 2.436502 4.261055 5.004899 4.223629 13 H 3.321104 4.766611 4.138151 2.552575 1.785159 14 H 2.126518 4.129049 4.748816 4.224035 2.898934 15 C 3.489216 3.833798 4.246614 4.652308 3.840299 16 C 4.009441 4.254550 3.848980 3.860543 3.416526 17 C 4.432274 5.546526 5.557573 4.915941 3.174185 18 H 5.494178 6.564593 6.578077 5.900273 4.147646 19 H 4.238977 5.711553 5.722736 4.754965 2.566665 20 O 3.767010 4.718871 5.294697 5.262682 3.742910 21 O 4.570263 5.301904 4.744694 4.016463 2.955377 22 H 3.426723 3.291093 4.143570 5.093822 4.595762 23 H 4.384971 4.166731 3.315310 3.607214 3.901167 11 12 13 14 15 11 H 0.000000 12 H 2.548054 0.000000 13 H 2.884748 4.239137 0.000000 14 H 1.785477 2.558603 2.273128 0.000000 15 C 3.455341 3.856133 5.186459 4.896503 0.000000 16 C 3.878078 4.658784 4.879906 5.201472 1.356204 17 C 3.197489 4.897660 4.881949 4.899824 2.235044 18 H 4.166444 5.877181 5.883735 5.901785 2.989370 19 H 2.578725 4.733468 4.206124 4.223501 2.997943 20 O 2.985022 3.993100 5.208368 4.691004 1.381568 21 O 3.772594 5.260782 4.672808 5.224345 2.250553 22 H 3.940636 3.607651 5.707887 5.178452 1.081559 23 H 4.634359 5.111766 5.163080 5.720608 2.167811 16 17 18 19 20 16 C 0.000000 17 C 2.235078 0.000000 18 H 2.989472 1.110367 0.000000 19 H 2.997941 1.110024 1.811607 0.000000 20 O 2.250582 1.432986 2.087588 2.088314 0.000000 21 O 1.381575 1.433015 2.087613 2.088428 2.327314 22 H 2.167807 3.282583 3.981825 3.987296 2.181697 23 H 1.081559 3.282626 3.981987 3.987274 3.288914 21 22 23 21 O 0.000000 22 H 3.288891 0.000000 23 H 2.181726 2.602577 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6898793 0.7638539 0.7559543 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.8316193224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0301858 ==== Energy= 3.018579784E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111917 0.000000996 0.000035441 2 6 -0.000158526 0.000000416 0.000053611 3 6 -0.000194910 0.000002368 0.000069494 4 6 -0.000139613 0.000006006 0.000046998 5 6 -0.000200992 0.000005033 0.000078054 6 6 -0.000128356 0.000002775 0.000047061 7 1 -0.000005888 0.000000431 0.000002426 8 1 -0.000013834 -0.000000150 0.000004703 9 1 -0.000019126 -0.000000475 0.000006891 10 1 -0.000014683 -0.000003160 -0.000002418 11 1 -0.000026001 -0.000002273 0.000014840 12 1 -0.000008970 0.000000442 0.000003331 13 1 -0.000004175 0.000002593 0.000004359 14 1 -0.000021475 0.000004997 -0.000000093 15 6 0.000164676 -0.000001113 -0.000054677 16 6 0.000164206 -0.000001038 -0.000049963 17 6 0.000175296 -0.000006196 -0.000061330 18 1 0.000014349 -0.000000520 -0.000003793 19 1 0.000016889 -0.000000256 -0.000006497 20 8 0.000244098 -0.000005200 -0.000095810 21 8 0.000242657 -0.000005855 -0.000084978 22 1 0.000013175 0.000000022 -0.000004200 23 1 0.000013118 0.000000159 -0.000003451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244098 RMS 0.000076512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 115 Maximum DWI gradient std dev = 0.008170723 at pt 55 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21770 NET REACTION COORDINATE UP TO THIS POINT = 12.15468 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.184777 -0.697033 -0.623479 2 6 10061000 -2.194977 0.689127 -0.621142 3 6 10061000 -1.691436 1.419228 0.446640 4 6 10061003 -1.100960 0.773937 1.670041 5 6 10061003 -1.113535 -0.773567 1.678716 6 6 10061000 -1.676670 -1.423268 0.444779 7 1 10011000 -2.579561 -1.226234 -1.481350 8 1 10011000 -2.599497 1.215318 -1.476322 9 1 10011000 -1.715834 2.500326 0.395657 10 1 10011000 -0.054404 1.131191 1.773224 11 1 10011000 -0.076008 -1.144930 1.818649 12 1 10011000 -1.688754 -2.504483 0.391924 13 1 10011000 -1.658872 1.145704 2.556156 14 1 10011000 -1.704995 -1.127260 2.550339 15 6 10061000 1.223119 -0.669005 -1.369652 16 6 10061000 1.229845 0.687170 -1.362683 17 6 10061003 2.535836 -0.006124 0.313442 18 1 10011000 3.644724 -0.011539 0.256320 19 1 10011000 2.221971 -0.010009 1.378221 20 8 10081000 2.012769 -1.163763 -0.349639 21 8 10081000 2.024727 1.163487 -0.337954 22 1 10011000 0.669940 -1.285886 -2.064793 23 1 10011000 0.682788 1.316628 -2.051364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386199 0.000000 3 C 2.422210 1.388077 0.000000 4 C 2.932345 2.540391 1.503919 0.000000 5 C 2.540377 2.932292 2.580761 1.547580 0.000000 6 C 1.388079 2.422197 2.842534 2.580779 1.503939 7 H 1.082521 2.134589 3.391811 4.014750 3.512856 8 H 2.134578 1.082519 2.136337 3.512838 4.014724 9 H 3.388459 2.131643 1.082575 2.232162 3.567546 10 H 3.691216 3.241984 2.126656 1.110655 2.181466 11 H 3.257530 3.715692 3.326698 2.180518 1.110835 12 H 2.131656 3.388467 3.924092 3.567509 2.232213 13 H 3.712457 3.254396 2.127424 1.111160 2.179655 14 H 3.238581 3.687497 3.303079 2.180443 1.111149 15 C 3.488741 3.753421 4.019237 4.089396 3.842321 16 C 3.757936 3.504182 3.513324 3.825911 4.107954 17 C 4.862032 4.872105 4.463093 3.959184 3.971253 18 H 5.935236 5.946677 5.527922 5.013690 5.024432 19 H 4.888582 4.898538 4.269112 3.426602 3.434955 20 O 4.232282 4.605653 4.585525 4.186776 3.747033 21 O 4.611181 4.255716 3.806687 3.735467 4.203312 22 H 3.251699 3.767301 4.381899 4.618219 4.178171 23 H 3.783730 3.274266 3.447824 4.162346 4.637799 6 7 8 9 10 6 C 0.000000 7 H 2.136353 0.000000 8 H 3.391810 2.441639 0.000000 9 H 3.924097 4.261037 2.436475 0.000000 10 H 3.304810 4.746169 4.128453 2.555890 0.000000 11 H 2.127701 4.142991 4.774473 4.242856 2.276676 12 H 1.082573 2.436517 4.261070 5.004883 4.218673 13 H 3.325334 4.772339 4.141316 2.550687 1.785360 14 H 2.126454 4.126643 4.743606 4.219260 2.903267 15 C 3.502834 3.844913 4.263150 4.668878 3.840630 16 C 4.021032 4.264595 3.867262 3.880248 3.417654 17 C 4.446431 5.556728 5.573761 4.936167 3.183361 18 H 5.508695 6.575462 6.595265 5.921525 4.158169 19 H 4.250649 5.719358 5.735538 4.772162 2.576868 20 O 3.782909 4.730134 5.310596 5.280482 3.747874 21 O 4.583047 5.312023 4.762564 4.039446 2.963259 22 H 3.438518 3.302002 4.158310 5.106970 4.593181 23 H 4.393723 4.175402 3.333816 3.625250 3.899399 11 12 13 14 15 11 H 0.000000 12 H 2.546542 0.000000 13 H 2.880343 4.243660 0.000000 14 H 1.785856 2.560422 2.273439 0.000000 15 C 3.475557 3.866669 5.197212 4.914283 0.000000 16 C 3.896500 4.667281 4.890014 5.217009 1.356209 17 C 3.222460 4.908677 4.894083 4.923952 2.235048 18 H 4.191573 5.888899 5.895471 5.926791 2.990019 19 H 2.600524 4.742251 4.217125 4.247725 2.997129 20 O 3.010783 4.006085 5.220941 4.715186 1.381577 21 O 3.793786 5.270357 4.684559 5.244101 2.250556 22 H 3.956947 3.617164 5.717444 5.192776 1.081560 23 H 4.648874 5.118081 5.171250 5.731471 2.167817 16 17 18 19 20 16 C 0.000000 17 C 2.235098 0.000000 18 H 2.990151 1.110372 0.000000 19 H 2.997153 1.110081 1.811874 0.000000 20 O 2.250595 1.432970 2.087602 2.088160 0.000000 21 O 1.381588 1.433018 2.087639 2.088363 2.327310 22 H 2.167810 3.282585 3.982570 3.986353 2.181709 23 H 1.081560 3.282646 3.982775 3.986365 3.288929 21 22 23 21 O 0.000000 22 H 3.288898 0.000000 23 H 2.181748 2.602581 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6898294 0.7581846 0.7504228 Standard basis: Dummy (5D, 7F) 23 basis functions, 23 primitive gaussians, 23 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.7011432569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. UFF calculation of energy, first and second derivatives. NRF= 0 NRA= 0 NVA= 0 HaveQM=F NVQ= 0 Convergence limit is 0.750E-04 MaxStp= 10000 StMxLn= 3.00D-04 StpMin= 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.0301516 ==== Energy= 3.015163931E-02 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065593 0.000003706 0.000014865 2 6 -0.000142785 -0.000002179 0.000044666 3 6 -0.000163530 0.000004032 0.000060332 4 6 -0.000053074 0.000013654 0.000013200 5 6 -0.000155506 0.000006576 0.000065396 6 6 -0.000053892 0.000004294 0.000021586 7 1 -0.000001629 0.000000985 0.000001087 8 1 -0.000014562 -0.000001029 0.000005285 9 1 -0.000017833 -0.000001907 0.000006476 10 1 -0.000017495 -0.000010191 -0.000013050 11 1 -0.000034034 0.000000177 0.000015928 12 1 -0.000001085 0.000001614 0.000000474 13 1 0.000013728 -0.000000032 -0.000006942 14 1 -0.000015890 0.000011848 -0.000011888 15 6 0.000106479 -0.000001257 -0.000028535 16 6 0.000107872 -0.000000795 -0.000021297 17 6 0.000129250 -0.000010542 -0.000043364 18 1 0.000010668 -0.000001018 -0.000003659 19 1 0.000014458 -0.000000179 -0.000004244 20 8 0.000167892 -0.000008696 -0.000065280 21 8 0.000170218 -0.000009551 -0.000048612 22 1 0.000008030 0.000000254 -0.000001790 23 1 0.000008315 0.000000235 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170218 RMS 0.000054261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 10 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 14 Maximum DWI gradient std dev = 0.040242178 at pt 82 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21679 NET REACTION COORDINATE UP TO THIS POINT = 12.37146 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001342 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.504152 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.47400 -12.37146 2 -0.47397 -12.15468 3 -0.47392 -11.93697 4 -0.47386 -11.71914 5 -0.47378 -11.50127 6 -0.47368 -11.28340 7 -0.47356 -11.06552 8 -0.47342 -10.84764 9 -0.47325 -10.62977 10 -0.47305 -10.41189 11 -0.47283 -10.19401 12 -0.47257 -9.97614 13 -0.47227 -9.75826 14 -0.47194 -9.54038 15 -0.47157 -9.32251 16 -0.47115 -9.10464 17 -0.47068 -8.88676 18 -0.47016 -8.66889 19 -0.46957 -8.45102 20 -0.46893 -8.23315 21 -0.46821 -8.01528 22 -0.46743 -7.79741 23 -0.46655 -7.57954 24 -0.46560 -7.36167 25 -0.46454 -7.14380 26 -0.46338 -6.92593 27 -0.46210 -6.70806 28 -0.46070 -6.49020 29 -0.45916 -6.27233 30 -0.45747 -6.05447 31 -0.45560 -5.83661 32 -0.45356 -5.61875 33 -0.45130 -5.40089 34 -0.44880 -5.18304 35 -0.44604 -4.96518 36 -0.44298 -4.74733 37 -0.43958 -4.52948 38 -0.43578 -4.31163 39 -0.43155 -4.09379 40 -0.42679 -3.87594 41 -0.42145 -3.65809 42 -0.41543 -3.44025 43 -0.40862 -3.22241 44 -0.40087 -3.00458 45 -0.39199 -2.78677 46 -0.38177 -2.56896 47 -0.36990 -2.35115 48 -0.35602 -2.13334 49 -0.33971 -1.91551 50 -0.32047 -1.69767 51 -0.29769 -1.47982 52 -0.27070 -1.26197 53 -0.23865 -1.04411 54 -0.20053 -0.82625 55 -0.15507 -0.60839 56 -0.10070 -0.39053 57 -0.03565 -0.17291 58 0.00000 0.00000 59 -0.03730 0.15416 60 -0.10224 0.37203 61 -0.15635 0.58989 62 -0.20161 0.80775 63 -0.23956 1.02561 64 -0.27146 1.24347 65 -0.29834 1.46132 66 -0.32101 1.67917 67 -0.34017 1.89701 68 -0.35641 2.11484 69 -0.37023 2.33265 70 -0.38205 2.55046 71 -0.39224 2.76827 72 -0.40108 2.98609 73 -0.40881 3.20391 74 -0.41560 3.42175 75 -0.42160 3.63959 76 -0.42692 3.85744 77 -0.43166 4.07529 78 -0.43589 4.29314 79 -0.43967 4.51098 80 -0.44306 4.72883 81 -0.44612 4.94669 82 -0.44887 5.16454 83 -0.45136 5.38239 84 -0.45361 5.60025 85 -0.45565 5.81811 86 -0.45751 6.03597 87 -0.45920 6.25383 88 -0.46074 6.47170 89 -0.46214 6.68956 90 -0.46341 6.90743 91 -0.46457 7.12530 92 -0.46562 7.34317 93 -0.46658 7.56104 94 -0.46745 7.77891 95 -0.46823 7.99678 96 -0.46895 8.21465 97 -0.46959 8.43252 98 -0.47017 8.65039 99 -0.47069 8.86827 100 -0.47116 9.08614 101 -0.47158 9.30401 102 -0.47195 9.52189 103 -0.47228 9.73976 104 -0.47258 9.95764 105 -0.47283 10.17551 106 -0.47306 10.39339 107 -0.47325 10.61127 108 -0.47342 10.82915 109 -0.47356 11.04702 110 -0.47368 11.26490 111 -0.47378 11.48277 112 -0.47386 11.70064 113 -0.47392 11.91848 114 -0.47397 12.13621 115 -0.47400 12.35312 -------------------------------------------------------------------------- Total number of points: 114 Total number of gradient calculations: 120 Total number of Hessian calculations: 115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 10061000 -2.184777 -0.697033 -0.623479 2 6 10061000 -2.194977 0.689127 -0.621142 3 6 10061000 -1.691436 1.419228 0.446640 4 6 10061003 -1.100960 0.773937 1.670041 5 6 10061003 -1.113535 -0.773567 1.678716 6 6 10061000 -1.676670 -1.423268 0.444779 7 1 10011000 -2.579561 -1.226234 -1.481350 8 1 10011000 -2.599497 1.215318 -1.476322 9 1 10011000 -1.715834 2.500326 0.395657 10 1 10011000 -0.054404 1.131191 1.773224 11 1 10011000 -0.076008 -1.144930 1.818649 12 1 10011000 -1.688754 -2.504483 0.391924 13 1 10011000 -1.658872 1.145704 2.556156 14 1 10011000 -1.704995 -1.127260 2.550339 15 6 10061000 1.223119 -0.669005 -1.369652 16 6 10061000 1.229845 0.687170 -1.362683 17 6 10061003 2.535836 -0.006124 0.313442 18 1 10011000 3.644724 -0.011539 0.256320 19 1 10011000 2.221971 -0.010009 1.378221 20 8 10081000 2.012769 -1.163763 -0.349639 21 8 10081000 2.024727 1.163487 -0.337954 22 1 10011000 0.669940 -1.285886 -2.064793 23 1 10011000 0.682788 1.316628 -2.051364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386199 0.000000 3 C 2.422210 1.388077 0.000000 4 C 2.932345 2.540391 1.503919 0.000000 5 C 2.540377 2.932292 2.580761 1.547580 0.000000 6 C 1.388079 2.422197 2.842534 2.580779 1.503939 7 H 1.082521 2.134589 3.391811 4.014750 3.512856 8 H 2.134578 1.082519 2.136337 3.512838 4.014724 9 H 3.388459 2.131643 1.082575 2.232162 3.567546 10 H 3.691216 3.241984 2.126656 1.110655 2.181466 11 H 3.257530 3.715692 3.326698 2.180518 1.110835 12 H 2.131656 3.388467 3.924092 3.567509 2.232213 13 H 3.712457 3.254396 2.127424 1.111160 2.179655 14 H 3.238581 3.687497 3.303079 2.180443 1.111149 15 C 3.488741 3.753421 4.019237 4.089396 3.842321 16 C 3.757936 3.504182 3.513324 3.825911 4.107954 17 C 4.862032 4.872105 4.463093 3.959184 3.971253 18 H 5.935236 5.946677 5.527922 5.013690 5.024432 19 H 4.888582 4.898538 4.269112 3.426602 3.434955 20 O 4.232282 4.605653 4.585525 4.186776 3.747033 21 O 4.611181 4.255716 3.806687 3.735467 4.203312 22 H 3.251699 3.767301 4.381899 4.618219 4.178171 23 H 3.783730 3.274266 3.447824 4.162346 4.637799 6 7 8 9 10 6 C 0.000000 7 H 2.136353 0.000000 8 H 3.391810 2.441639 0.000000 9 H 3.924097 4.261037 2.436475 0.000000 10 H 3.304810 4.746169 4.128453 2.555890 0.000000 11 H 2.127701 4.142991 4.774473 4.242856 2.276676 12 H 1.082573 2.436517 4.261070 5.004883 4.218673 13 H 3.325334 4.772339 4.141316 2.550687 1.785360 14 H 2.126454 4.126643 4.743606 4.219260 2.903267 15 C 3.502834 3.844913 4.263150 4.668878 3.840630 16 C 4.021032 4.264595 3.867262 3.880248 3.417654 17 C 4.446431 5.556728 5.573761 4.936167 3.183361 18 H 5.508695 6.575462 6.595265 5.921525 4.158169 19 H 4.250649 5.719358 5.735538 4.772162 2.576868 20 O 3.782909 4.730134 5.310596 5.280482 3.747874 21 O 4.583047 5.312023 4.762564 4.039446 2.963259 22 H 3.438518 3.302002 4.158310 5.106970 4.593181 23 H 4.393723 4.175402 3.333816 3.625250 3.899399 11 12 13 14 15 11 H 0.000000 12 H 2.546542 0.000000 13 H 2.880343 4.243660 0.000000 14 H 1.785856 2.560422 2.273439 0.000000 15 C 3.475557 3.866669 5.197212 4.914283 0.000000 16 C 3.896500 4.667281 4.890014 5.217009 1.356209 17 C 3.222460 4.908677 4.894083 4.923952 2.235048 18 H 4.191573 5.888899 5.895471 5.926791 2.990019 19 H 2.600524 4.742251 4.217125 4.247725 2.997129 20 O 3.010783 4.006085 5.220941 4.715186 1.381577 21 O 3.793786 5.270357 4.684559 5.244101 2.250556 22 H 3.956947 3.617164 5.717444 5.192776 1.081560 23 H 4.648874 5.118081 5.171250 5.731471 2.167817 16 17 18 19 20 16 C 0.000000 17 C 2.235098 0.000000 18 H 2.990151 1.110372 0.000000 19 H 2.997153 1.110081 1.811874 0.000000 20 O 2.250595 1.432970 2.087602 2.088160 0.000000 21 O 1.381588 1.433018 2.087639 2.088363 2.327310 22 H 2.167810 3.282585 3.982570 3.986353 2.181709 23 H 1.081560 3.282646 3.982775 3.986365 3.288929 21 22 23 21 O 0.000000 22 H 3.288898 0.000000 23 H 2.181748 2.602581 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6898294 0.7581846 0.7504228 This type of calculation cannot be archived. THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 14:22:54 2018.