Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11640. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo T S IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(2,3)) pm6 geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=2,102=3/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=2,102=3/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=2,102=3/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.85379 0.69191 0. C -3.58694 1.3939 -1.35455 C -3.58698 -0.0069 -1.35597 H -1.99627 0.69084 1.0883 H -3.84651 2.1106 -2.11039 H -3.84808 -0.72253 -2.11218 H -0.81196 0.69197 -0.34733 O -2.51824 -0.4725 -0.55872 O -2.51773 1.85758 -0.55648 C -6.23814 1.39697 -1.06115 C -6.23901 -0.00939 -1.06193 C -5.31052 -0.66216 -0.25855 C -4.91863 -0.07879 1.075 C -4.91803 1.46216 1.076 C -5.30843 2.04756 -0.2572 H -6.83247 1.94284 -1.78692 H -6.83395 -0.55364 -1.78847 H -5.15156 -1.73599 -0.35221 H -5.63699 -0.4508 1.83524 H -5.63675 1.83374 1.83608 H -5.14877 3.12148 -0.34912 H -3.92656 1.85141 1.38326 H -3.92719 -0.46921 1.38099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853786 0.691906 0.000000 2 6 0 -3.586943 1.393904 -1.354546 3 6 0 -3.586978 -0.006901 -1.355966 4 1 0 -1.996269 0.690842 1.088299 5 1 0 -3.846506 2.110598 -2.110392 6 1 0 -3.848085 -0.722525 -2.112175 7 1 0 -0.811964 0.691972 -0.347333 8 8 0 -2.518245 -0.472495 -0.558721 9 8 0 -2.517728 1.857582 -0.556479 10 6 0 -6.238138 1.396966 -1.061148 11 6 0 -6.239015 -0.009394 -1.061930 12 6 0 -5.310525 -0.662157 -0.258549 13 6 0 -4.918629 -0.078794 1.075004 14 6 0 -4.918030 1.462157 1.075995 15 6 0 -5.308433 2.047556 -0.257200 16 1 0 -6.832470 1.942839 -1.786922 17 1 0 -6.833949 -0.553641 -1.788471 18 1 0 -5.151560 -1.735987 -0.352205 19 1 0 -5.636986 -0.450803 1.835238 20 1 0 -5.636754 1.833743 1.836080 21 1 0 -5.148771 3.121481 -0.349119 22 1 0 -3.926562 1.851415 1.383262 23 1 0 -3.927193 -0.469212 1.380990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308989 0.000000 3 C 2.308881 1.400806 0.000000 4 H 1.097587 2.998672 2.998605 0.000000 5 H 3.230693 1.073465 2.262811 3.958625 0.000000 6 H 3.230964 2.263066 1.073381 3.958518 2.833124 7 H 1.098195 3.034418 3.034216 1.861080 3.785409 8 O 1.452413 2.293229 1.412292 2.082903 3.293073 9 O 1.452339 1.412490 2.293201 2.082906 2.060173 10 C 4.565708 2.667382 3.014367 4.807514 2.707413 11 C 4.566153 3.014690 2.668289 4.807776 3.364185 12 C 3.721475 2.898160 2.145763 3.824774 3.641544 13 C 3.338094 3.137665 2.772738 3.022036 4.011188 14 C 3.337760 2.771999 3.137557 3.021881 3.423697 15 C 3.720017 2.143585 2.896806 3.823803 2.361255 16 H 5.435551 3.319898 3.810568 5.763960 3.008115 17 H 5.436179 3.811072 3.320965 5.764347 4.015796 18 H 4.110234 3.639908 2.538738 4.233251 4.426127 19 H 4.357348 4.216674 3.818817 3.887942 5.033348 20 H 4.357273 3.817758 4.216481 3.888255 4.342382 21 H 4.108728 2.536673 3.638642 4.232310 2.412439 22 H 2.748504 2.796471 3.327465 2.271555 3.504169 23 H 2.748517 3.327180 2.796499 2.271533 4.341852 6 7 8 9 10 6 H 0.000000 7 H 3.785961 0.000000 8 O 2.060148 2.076551 0.000000 9 O 3.293477 2.076540 2.330078 0.000000 10 C 3.362923 5.518144 4.193438 3.782632 0.000000 11 C 2.707049 5.518645 3.783095 4.193931 1.406360 12 C 2.361843 4.698787 2.814765 3.773269 2.396793 13 C 3.423239 4.413821 2.930171 3.489357 2.912407 14 C 4.010243 4.413482 3.489146 2.929639 2.512830 15 C 3.639629 4.697230 3.771833 2.813129 1.390666 16 H 4.014537 6.315345 5.094591 4.487567 1.085337 17 H 3.008104 6.316069 4.488226 5.095249 2.165377 18 H 2.413223 4.972635 2.928038 4.460105 3.390965 19 H 4.342358 5.417600 3.931673 4.558368 3.487791 20 H 5.032153 5.417521 4.558388 3.931060 2.991048 21 H 4.424538 4.970957 4.458729 2.926231 2.160476 22 H 4.341590 3.746997 3.339942 2.397383 3.394856 23 H 3.503231 3.747012 2.397420 3.339813 3.845403 11 12 13 14 15 11 C 0.000000 12 C 1.390545 0.000000 13 C 2.512911 1.507401 0.000000 14 C 2.912248 2.539246 1.540951 0.000000 15 C 2.396793 2.709714 2.539307 1.507486 0.000000 16 H 2.165414 3.382047 3.992544 3.477417 2.161875 17 H 1.085363 2.161772 3.477559 3.992412 3.382043 18 H 2.160415 1.089565 2.199425 3.510330 3.787985 19 H 2.991799 2.129599 1.110128 2.180083 3.275369 20 H 3.486880 3.274662 2.180078 1.110121 2.129632 21 H 3.391034 3.788177 3.510392 2.199443 1.089613 22 H 3.845649 3.305895 2.192014 1.108577 2.153870 23 H 3.394674 2.153816 1.108602 2.192023 3.305391 16 17 18 19 20 16 H 0.000000 17 H 2.496481 0.000000 18 H 4.291577 2.508233 0.000000 19 H 4.503193 3.817665 2.583069 0.000000 20 H 3.816776 4.502249 4.215089 2.284546 0.000000 21 H 2.508250 4.291629 4.857470 4.215564 2.582923 22 H 4.301480 4.929207 4.169163 2.903453 1.769213 23 H 4.928924 4.301377 2.471388 1.769201 2.904016 21 22 23 21 H 0.000000 22 H 2.471438 0.000000 23 H 4.168766 2.320628 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8999802 1.0978186 1.0231977 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.503147508827 1.307512830803 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -6.778339584121 2.634096796637 -2.559720974396 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -6.778405724535 -0.013041018940 -2.562404385504 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -3.772401357419 1.305502162198 2.056587060693 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -7.268842568351 3.988452177719 -3.988062913033 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -7.271826445915 -1.365374393060 -3.991432294728 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -1.534389249612 1.307637552728 -0.656364246914 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 -4.758793045358 -0.892886168055 -1.055829674692 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -4.757816056947 3.510321230481 -1.051592908702 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -11.788372058996 2.639883138055 -2.005279106459 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -11.790029348815 -0.017752106190 -2.006756872295 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -10.035437531692 -1.251295405870 -0.488586801931 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -9.294861419118 -0.148899099812 2.031463151757 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 -9.293729473165 2.763076274384 2.033335870354 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -10.031484224622 3.869320062850 -0.486037561378 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -12.911496771006 3.671433611392 -3.376793200828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -12.914291675957 -1.046229884834 -3.379720386608 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -9.735037216978 -3.280540019147 -0.665570992633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -10.652359414760 -0.851894228781 3.468097208665 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -10.651920998297 3.465272049199 3.469688358069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -9.729766770793 5.898744200109 -0.659739297787 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -7.420126483645 3.498667289419 2.613986350028 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -7.421318900835 -0.886682197161 2.609692892254 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3646891911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300191163E-02 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80573 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59961 -0.57202 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48979 -0.47428 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16614 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18522 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.33186 -0.11909 0.00033 -0.34952 0.29622 2 1PX -0.15157 0.02326 -0.00003 -0.02435 0.03453 3 1PY 0.00009 0.00013 0.25060 0.00002 0.00042 4 1PZ -0.11789 0.04120 0.00016 -0.04428 0.00188 5 2 C 1S 0.29176 0.07927 0.15748 0.36405 -0.22117 6 1PX 0.13040 -0.09771 0.11564 -0.00276 -0.01678 7 1PY -0.07022 -0.01749 0.11088 -0.07820 0.04136 8 1PZ 0.10467 -0.00684 0.08478 -0.04921 0.00421 9 3 C 1S 0.29188 0.07888 -0.15743 0.36388 -0.22012 10 1PX 0.13053 -0.09782 -0.11544 -0.00271 -0.01738 11 1PY 0.06991 0.01778 0.11120 0.07841 -0.04211 12 1PZ 0.10492 -0.00700 -0.08458 -0.04902 0.00414 13 4 H 1S 0.10827 -0.02763 0.00011 -0.18245 0.12007 14 5 H 1S 0.07241 0.05054 0.06541 0.16188 -0.08389 15 6 H 1S 0.07241 0.05043 -0.06545 0.16171 -0.08295 16 7 H 1S 0.10121 -0.04738 0.00012 -0.15737 0.14580 17 8 O 1S 0.47151 -0.14737 -0.62404 -0.04709 0.05143 18 1PX -0.05737 -0.03523 0.05468 -0.16511 0.14837 19 1PY 0.21087 -0.05211 -0.08848 -0.04756 0.05345 20 1PZ -0.03208 -0.00507 0.03463 -0.15669 0.10283 21 9 O 1S 0.47110 -0.14641 0.62446 -0.04714 0.05260 22 1PX -0.05739 -0.03535 -0.05460 -0.16516 0.14905 23 1PY -0.21073 0.05201 -0.08869 0.04797 -0.05401 24 1PZ -0.03241 -0.00505 -0.03470 -0.15661 0.10301 25 10 C 1S 0.05038 0.35478 0.01472 0.14116 0.38299 26 1PX 0.02396 0.08926 0.00886 0.01447 -0.01231 27 1PY -0.00887 -0.06378 0.01138 -0.03177 -0.09613 28 1PZ 0.01353 0.07420 0.00396 -0.03790 -0.02351 29 11 C 1S 0.05037 0.35475 -0.01532 0.14068 0.38621 30 1PX 0.02395 0.08929 -0.00896 0.01431 -0.01114 31 1PY 0.00884 0.06360 0.01128 0.03214 0.09388 32 1PZ 0.01353 0.07427 -0.00406 -0.03799 -0.02256 33 12 C 1S 0.07563 0.34937 -0.04580 -0.01469 0.04681 34 1PX 0.01824 -0.03878 -0.01509 -0.02031 -0.12758 35 1PY 0.02591 0.10886 0.00240 -0.00157 0.03218 36 1PZ 0.00113 0.00653 0.00276 -0.13295 -0.13716 37 13 C 1S 0.08107 0.32364 -0.02523 -0.30818 -0.28216 38 1PX 0.01142 -0.03522 -0.00477 -0.00652 -0.03113 39 1PY 0.01310 0.05007 0.01497 -0.05608 -0.05098 40 1PZ -0.02364 -0.07927 0.01053 -0.03806 -0.04120 41 14 C 1S 0.08110 0.32372 0.02479 -0.30769 -0.28516 42 1PX 0.01142 -0.03523 0.00487 -0.00652 -0.03073 43 1PY -0.01306 -0.04989 0.01507 0.05643 0.04927 44 1PZ -0.02368 -0.07938 -0.01041 -0.03818 -0.04008 45 15 C 1S 0.07573 0.34953 0.04534 -0.01363 0.04074 46 1PX 0.01826 -0.03893 0.01524 -0.02021 -0.12719 47 1PY -0.02594 -0.10879 0.00258 0.00178 -0.03209 48 1PZ 0.00109 0.00642 -0.00276 -0.13301 -0.13710 49 16 H 1S 0.01265 0.10627 0.00624 0.06585 0.16377 50 17 H 1S 0.01265 0.10626 -0.00643 0.06565 0.16525 51 18 H 1S 0.02716 0.11182 -0.02576 -0.00017 0.00090 52 19 H 1S 0.02515 0.12578 -0.00907 -0.14082 -0.12342 53 20 H 1S 0.02515 0.12584 0.00888 -0.14059 -0.12481 54 21 H 1S 0.02721 0.11191 0.02564 0.00033 -0.00200 55 22 H 1S 0.04719 0.11259 0.02045 -0.14368 -0.13496 56 23 H 1S 0.04719 0.11255 -0.02058 -0.14389 -0.13360 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80573 -0.78359 -0.76467 1 1 C 1S 0.00245 0.43119 0.00012 -0.00002 0.04225 2 1PX 0.00028 0.09801 0.00010 0.00003 0.02503 3 1PY -0.06683 -0.00023 0.27614 0.10152 0.00036 4 1PZ 0.00005 0.08080 0.00031 0.00007 0.01773 5 2 C 1S 0.08070 0.26143 -0.33683 -0.09364 -0.04227 6 1PX -0.05079 -0.11495 -0.02729 -0.02454 -0.06293 7 1PY 0.05936 -0.21523 -0.22912 -0.06339 0.08114 8 1PZ 0.00134 -0.11250 0.03591 -0.00906 0.03032 9 3 C 1S -0.08426 0.26138 0.33708 0.09359 -0.04156 10 1PX 0.05034 -0.11496 0.02711 0.02446 -0.06269 11 1PY 0.05863 0.21553 -0.22891 -0.06348 -0.08167 12 1PZ -0.00103 -0.11204 -0.03640 0.00886 0.03005 13 4 H 1S 0.00107 0.23110 0.00008 -0.00003 0.02120 14 5 H 1S 0.07112 0.10570 -0.25174 -0.05406 0.01524 15 6 H 1S -0.07255 0.10565 0.25186 0.05409 0.01585 16 7 H 1S 0.00120 0.23014 0.00006 -0.00001 0.03096 17 8 O 1S 0.09120 -0.37400 -0.10994 -0.04675 0.03728 18 1PX 0.05630 0.09086 -0.28289 -0.11642 0.01480 19 1PY 0.02264 0.16761 -0.06217 -0.02355 -0.03614 20 1PZ 0.02489 0.07029 -0.24518 -0.06980 0.03393 21 9 O 1S -0.09066 -0.37424 0.10959 0.04689 0.03747 22 1PX -0.05392 0.09072 0.28282 0.11648 0.01558 23 1PY 0.02187 -0.16771 -0.06287 -0.02366 0.03590 24 1PZ -0.02304 0.06985 0.24501 0.06973 0.03470 25 10 C 1S 0.24004 -0.07767 -0.00963 0.29759 -0.19324 26 1PX 0.07877 0.02541 -0.00886 0.01662 0.17522 27 1PY 0.16879 0.01733 -0.00590 0.19902 0.22341 28 1PZ 0.06389 -0.01100 0.02728 -0.01126 0.15057 29 11 C 1S -0.23543 -0.07759 0.01000 -0.29720 -0.19350 30 1PX -0.07872 0.02540 0.00857 -0.01655 0.17494 31 1PY 0.17012 -0.01741 -0.00543 0.19939 -0.22364 32 1PZ -0.06396 -0.01096 -0.02749 0.01127 0.15032 33 12 C 1S -0.45367 -0.02345 -0.05795 -0.06532 0.36554 34 1PX 0.03300 0.04068 0.02469 0.17614 0.02628 35 1PY 0.01897 0.00075 -0.00296 -0.00881 -0.13717 36 1PZ -0.00277 -0.01758 -0.11098 0.23804 -0.01597 37 13 C 1S -0.23611 -0.02614 -0.17081 0.31609 -0.15471 38 1PX 0.02792 0.02638 0.01196 0.02748 -0.03898 39 1PY 0.13899 -0.00041 0.09414 -0.17129 -0.15142 40 1PZ 0.07875 -0.00224 -0.00702 0.03223 -0.19142 41 14 C 1S 0.23287 -0.02648 0.17118 -0.31594 -0.15481 42 1PX -0.02811 0.02641 -0.01184 -0.02760 -0.03882 43 1PY 0.13970 0.00019 0.09383 -0.17136 0.15164 44 1PZ -0.07904 -0.00220 0.00747 -0.03228 -0.19125 45 15 C 1S 0.45422 -0.02370 0.05715 0.06490 0.36567 46 1PX -0.03463 0.04074 -0.02495 -0.17619 0.02615 47 1PY 0.01867 -0.00086 -0.00345 -0.00850 0.13715 48 1PZ 0.00129 -0.01777 0.11111 -0.23800 -0.01583 49 16 H 1S 0.11007 -0.03512 -0.01372 0.19253 -0.13848 50 17 H 1S -0.10809 -0.03509 0.01393 -0.19230 -0.13866 51 18 H 1S -0.21777 -0.00837 -0.01311 -0.01929 0.25249 52 19 H 1S -0.11169 -0.02183 -0.10073 0.17617 -0.10276 53 20 H 1S 0.11028 -0.02202 0.10095 -0.17604 -0.10277 54 21 H 1S 0.21778 -0.00853 0.01252 0.01898 0.25249 55 22 H 1S 0.10522 0.00692 0.09168 -0.19320 -0.08802 56 23 H 1S -0.10672 0.00710 -0.09150 0.19325 -0.08792 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59961 -0.57202 1 1 C 1S 0.09885 0.01919 0.03059 0.00004 -0.14281 2 1PX 0.32121 -0.22115 0.05173 0.00029 -0.31609 3 1PY -0.00012 -0.00032 -0.00033 0.15652 -0.00038 4 1PZ 0.05327 0.41441 0.23566 -0.00031 -0.15158 5 2 C 1S 0.07137 0.01615 0.04092 0.03956 0.02126 6 1PX -0.05306 -0.09279 -0.14220 -0.10786 -0.25415 7 1PY 0.25500 0.06615 0.09471 0.02879 -0.18054 8 1PZ -0.25117 0.13371 -0.03144 -0.05772 -0.20278 9 3 C 1S 0.07134 0.01616 0.04087 -0.03974 0.02208 10 1PX -0.05327 -0.09279 -0.14240 0.10814 -0.25484 11 1PY -0.25453 -0.06642 -0.09468 0.02855 0.18044 12 1PZ -0.25158 0.13347 -0.03180 0.05813 -0.20349 13 4 H 1S 0.07030 0.30828 0.16739 -0.00032 -0.15704 14 5 H 1S 0.26675 0.00213 0.09407 0.08618 0.07153 15 6 H 1S 0.26669 0.00236 0.09431 -0.08652 0.07293 16 7 H 1S 0.23983 -0.20497 0.00452 0.00027 -0.25928 17 8 O 1S 0.14367 -0.00048 0.12566 0.02616 0.15310 18 1PX 0.11162 -0.23592 -0.02270 -0.12725 0.31823 19 1PY -0.27361 -0.06640 -0.21355 -0.04228 -0.00420 20 1PZ -0.09843 0.21834 0.10818 -0.11816 0.29448 21 9 O 1S 0.14364 -0.00049 0.12566 -0.02654 0.15328 22 1PX 0.11169 -0.23584 -0.02282 0.12731 0.31722 23 1PY 0.27366 0.06604 0.21328 -0.04300 0.00383 24 1PZ -0.09794 0.21855 0.10836 0.11750 0.29377 25 10 C 1S 0.01416 0.02919 -0.03608 -0.23071 -0.01952 26 1PX -0.06877 -0.07021 0.19174 0.12878 0.05231 27 1PY 0.06261 0.03267 -0.19599 -0.13127 0.06939 28 1PZ -0.11709 -0.16548 0.15871 0.10405 -0.04250 29 11 C 1S 0.01433 0.02949 -0.03570 0.23071 -0.01906 30 1PX -0.06886 -0.07036 0.19181 -0.12904 0.05183 31 1PY -0.06249 -0.03258 0.19536 -0.13106 -0.06967 32 1PZ -0.11719 -0.16564 0.15885 -0.10423 -0.04312 33 12 C 1S -0.02670 -0.01482 -0.05599 -0.22115 -0.00971 34 1PX 0.01826 0.11294 0.03104 -0.13844 -0.00561 35 1PY -0.12916 -0.12148 0.29072 0.17473 -0.02445 36 1PZ -0.03996 -0.06286 -0.01486 0.00387 -0.08086 37 13 C 1S 0.03706 -0.02621 -0.01661 0.16841 0.00872 38 1PX 0.01444 0.23282 0.02051 0.00307 0.01525 39 1PY -0.03140 -0.06336 0.14515 -0.06483 0.02035 40 1PZ 0.12955 0.02849 -0.14791 0.17462 0.08659 41 14 C 1S 0.03706 -0.02649 -0.01688 -0.16835 0.00834 42 1PX 0.01445 0.23291 0.02040 -0.00305 0.01498 43 1PY 0.03124 0.06301 -0.14508 -0.06469 -0.02062 44 1PZ 0.12962 0.02840 -0.14830 -0.17462 0.08596 45 15 C 1S -0.02668 -0.01452 -0.05566 0.22121 -0.00897 46 1PX 0.01851 0.11337 0.03101 0.13857 -0.00561 47 1PY 0.12936 0.12153 -0.29047 0.17464 0.02474 48 1PZ -0.03983 -0.06267 -0.01527 -0.00363 -0.08064 49 16 H 1S 0.10081 0.11964 -0.21964 -0.25445 0.01343 50 17 H 1S 0.10094 0.11995 -0.21928 0.25451 0.01416 51 18 H 1S 0.07851 0.08638 -0.20905 -0.24496 0.01410 52 19 H 1S 0.07538 -0.08108 -0.11852 0.17292 0.03406 53 20 H 1S 0.07536 -0.08143 -0.11871 -0.17283 0.03363 54 21 H 1S 0.07865 0.08658 -0.20871 0.24498 0.01456 55 22 H 1S 0.05290 0.16711 -0.04698 -0.12673 0.02162 56 23 H 1S 0.05284 0.16730 -0.04673 0.12666 0.02207 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 1 1 C 1S -0.00028 -0.04251 -0.00936 0.00036 0.06160 2 1PX -0.00075 0.16903 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0.02384 28 1PZ -0.01354 0.06659 0.06651 0.00848 -0.00405 29 11 C 1S 0.00538 -0.00981 -0.00050 -0.00026 0.00462 30 1PX 0.01853 0.02549 0.10623 0.02162 -0.01256 31 1PY 0.00262 0.12908 -0.01418 -0.01566 0.02383 32 1PZ -0.01321 -0.06658 0.06644 -0.00849 0.00407 33 12 C 1S -0.00413 0.07523 0.17614 0.00247 0.00741 34 1PX -0.02822 -0.05755 0.15627 -0.00845 -0.00459 35 1PY -0.00630 0.13074 0.13324 -0.00875 0.00533 36 1PZ 0.01744 0.15125 0.39509 0.02105 0.00645 37 13 C 1S 0.00013 0.14787 -0.13313 -0.01463 -0.01618 38 1PX 0.00532 0.02846 0.10888 0.00322 0.00088 39 1PY 0.00062 0.60237 0.09825 -0.00713 -0.01906 40 1PZ 0.00446 0.10805 0.40903 0.01361 0.01141 41 14 C 1S 0.00010 -0.14753 -0.13369 0.01450 0.01623 42 1PX 0.00533 -0.02819 0.10854 -0.00312 -0.00091 43 1PY -0.00051 0.60278 -0.09728 -0.00720 -0.01901 44 1PZ 0.00448 -0.10833 0.40900 -0.01324 -0.01160 45 15 C 1S -0.00421 -0.07562 0.17603 -0.00224 -0.00749 46 1PX -0.02864 0.05739 0.15625 0.00855 0.00457 47 1PY 0.00647 0.13123 -0.13360 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-0.00157 0.00377 0.02890 10 1PX 0.04782 -0.01231 0.01983 0.00601 0.00715 11 1PY -0.01036 0.02860 -0.01492 -0.00471 -0.02629 12 1PZ 0.04073 0.01962 0.01707 0.02315 -0.03450 13 4 H 1S 0.60050 -0.00096 -0.00005 -0.37958 -0.12465 14 5 H 1S 0.03388 0.00186 -0.00464 0.01217 -0.05942 15 6 H 1S 0.03384 -0.00191 0.00468 0.01216 -0.05926 16 7 H 1S 0.40674 -0.00076 0.00010 0.61695 -0.00843 17 8 O 1S -0.03144 -0.00017 -0.00370 -0.00743 0.00262 18 1PX 0.04990 0.00660 0.01447 0.06624 0.00179 19 1PY -0.00671 -0.00505 0.00133 -0.00126 0.00429 20 1PZ 0.05715 -0.00287 0.00990 -0.04644 -0.00234 21 9 O 1S -0.03143 0.00028 0.00371 -0.00744 0.00261 22 1PX 0.04985 -0.00681 -0.01446 0.06630 0.00179 23 1PY 0.00658 -0.00508 0.00134 0.00130 -0.00427 24 1PZ 0.05715 0.00266 -0.00995 -0.04644 -0.00228 25 10 C 1S -0.02194 0.08074 -0.09313 0.01054 -0.16838 26 1PX -0.00846 0.09411 0.14075 0.00806 -0.26120 27 1PY -0.01287 -0.13711 0.53658 0.00530 -0.10989 28 1PZ -0.01056 0.03733 0.07921 0.00399 -0.25812 29 11 C 1S 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-0.11344 49 16 H 1S 0.01513 0.10603 -0.07508 -0.00471 -0.13732 50 17 H 1S 0.01482 -0.10639 0.07520 -0.00478 -0.13721 51 18 H 1S 0.01039 0.00190 0.16741 -0.00733 -0.02006 52 19 H 1S -0.04339 0.07208 -0.01823 0.03368 -0.15641 53 20 H 1S -0.04361 -0.07209 0.01848 0.03365 -0.15639 54 21 H 1S 0.01034 -0.00194 -0.16742 -0.00726 -0.02068 55 22 H 1S 0.09984 -0.05177 -0.06773 -0.05442 0.17894 56 23 H 1S 0.10007 0.05182 0.06760 -0.05444 0.17898 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 1 1 C 1S -0.04657 0.07706 0.00061 -0.00002 0.00082 2 1PX 0.00423 -0.02597 -0.00025 -0.00002 0.01178 3 1PY 0.00013 0.00049 -0.05824 0.01134 -0.00005 4 1PZ -0.09253 -0.00555 -0.00020 -0.00006 0.02572 5 2 C 1S -0.03059 -0.30060 0.11640 -0.02609 0.05786 6 1PX 0.01384 0.04603 -0.09035 0.03652 -0.01141 7 1PY -0.02709 -0.27831 0.33880 -0.06158 0.06125 8 1PZ 0.01924 0.18854 -0.30945 0.03625 -0.03984 9 3 C 1S -0.03046 -0.29828 -0.12154 0.02597 0.05783 10 1PX 0.01381 0.04518 0.09160 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-0.12535 -0.01547 0.02678 0.12994 0.04937 31 1PY 0.03235 0.02191 -0.00559 0.04644 0.09468 32 1PZ -0.14418 0.00523 0.02692 0.08519 0.05081 33 12 C 1S 0.17515 -0.02243 -0.06699 -0.33514 -0.16797 34 1PX -0.11661 -0.00429 0.02386 0.12728 -0.11174 35 1PY 0.05923 0.10390 0.02255 0.00475 0.31624 36 1PZ -0.00185 -0.01727 0.02739 0.12898 -0.00071 37 13 C 1S -0.06148 -0.02224 0.00170 0.08829 -0.12975 38 1PX 0.38352 -0.04445 0.01762 0.08839 0.04545 39 1PY 0.03408 0.00055 -0.01898 -0.01893 0.04129 40 1PZ -0.05125 0.01776 -0.00374 -0.06438 -0.09336 41 14 C 1S -0.06159 -0.02223 -0.00201 -0.08776 -0.12997 42 1PX 0.38346 -0.04408 -0.01793 -0.08854 0.04438 43 1PY -0.03431 -0.00017 -0.01897 -0.01876 -0.04119 44 1PZ -0.05081 0.01759 0.00400 0.06448 -0.09275 45 15 C 1S 0.17515 -0.02345 0.06678 0.33521 -0.16710 46 1PX -0.11665 -0.00399 -0.02393 -0.12689 -0.11228 47 1PY -0.05906 -0.10427 0.02111 0.00634 -0.31651 48 1PZ -0.00179 -0.01712 -0.02749 -0.12870 -0.00151 49 16 H 1S -0.11822 0.03702 0.01914 0.18650 0.22848 50 17 H 1S -0.11827 0.03738 -0.01861 -0.18702 0.22824 51 18 H 1S -0.06436 0.10182 0.06022 0.25893 0.41793 52 19 H 1S 0.35508 -0.02576 0.00703 0.03061 0.17614 53 20 H 1S 0.35504 -0.02554 -0.00720 -0.03119 0.17518 54 21 H 1S -0.06443 0.10276 -0.05887 -0.26013 0.41753 55 22 H 1S -0.30640 0.05232 0.02916 0.14663 0.08240 56 23 H 1S -0.30651 0.05287 -0.02876 -0.14702 0.08136 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 1 1 C 1S -0.00001 0.02494 0.00009 0.00004 0.00017 2 1PX 0.00002 0.00728 0.00004 0.00001 0.00008 3 1PY 0.00716 0.00000 -0.00113 -0.01217 0.00393 4 1PZ 0.00002 0.02458 0.00011 0.00005 0.00024 5 2 C 1S 0.00302 -0.01428 0.00685 -0.00477 0.00401 6 1PX -0.00103 0.00292 -0.01418 -0.01213 0.00091 7 1PY 0.00087 -0.01280 0.02184 0.00369 -0.01161 8 1PZ 0.00150 0.00165 -0.00438 -0.00307 0.00898 9 3 C 1S -0.00282 -0.01426 -0.00693 0.00473 -0.00412 10 1PX 0.00098 0.00281 0.01419 0.01211 -0.00103 11 1PY 0.00068 0.01261 0.02188 0.00371 -0.01150 12 1PZ -0.00161 0.00160 0.00440 0.00307 -0.00907 13 4 H 1S -0.00001 -0.05197 -0.00022 -0.00011 -0.00045 14 5 H 1S 0.00160 0.01994 -0.02890 -0.00346 0.00985 15 6 H 1S -0.00193 0.01971 0.02900 0.00350 -0.00976 16 7 H 1S -0.00001 -0.01282 -0.00005 -0.00002 -0.00009 17 8 O 1S -0.00009 0.00126 -0.00093 -0.00095 0.00031 18 1PX 0.00274 -0.00200 -0.00144 -0.00702 0.00114 19 1PY 0.00382 -0.00063 -0.00269 -0.00713 0.00354 20 1PZ -0.00368 -0.00980 -0.00169 0.01178 -0.00214 21 9 O 1S 0.00009 0.00125 0.00094 0.00095 -0.00028 22 1PX -0.00269 -0.00203 0.00144 0.00702 -0.00111 23 1PY 0.00378 0.00069 -0.00270 -0.00713 0.00345 24 1PZ 0.00371 -0.00978 0.00161 -0.01184 0.00195 25 10 C 1S -0.04183 -0.20502 -0.31124 0.03035 0.08768 26 1PX -0.00140 0.08822 0.15982 0.15216 0.20039 27 1PY -0.09054 -0.18044 0.10830 -0.02339 -0.25256 28 1PZ -0.01833 0.10868 0.19208 0.14794 0.24468 29 11 C 1S 0.04164 -0.20664 0.31055 -0.03045 -0.08520 30 1PX 0.00131 0.08953 -0.15926 -0.15212 -0.20100 31 1PY -0.09051 0.17953 0.10936 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0.10340 -0.29993 -0.29349 -0.01185 0.25928 52 19 H 1S -0.40607 0.17560 0.04319 -0.27823 0.14002 53 20 H 1S 0.40649 0.17562 -0.04176 0.27882 -0.13706 54 21 H 1S -0.10233 -0.30168 0.29178 0.01150 -0.25874 55 22 H 1S -0.28212 0.19462 -0.11812 0.38029 -0.07641 56 23 H 1S 0.28211 0.19472 0.11985 -0.37940 0.08016 56 V Eigenvalues -- 0.23991 1 1 C 1S -0.02692 2 1PX -0.01303 3 1PY 0.00006 4 1PZ -0.03737 5 2 C 1S 0.00729 6 1PX 0.00838 7 1PY 0.00423 8 1PZ 0.00749 9 3 C 1S 0.00725 10 1PX 0.00837 11 1PY -0.00439 12 1PZ 0.00733 13 4 H 1S 0.07137 14 5 H 1S -0.00397 15 6 H 1S -0.00408 16 7 H 1S 0.01444 17 8 O 1S -0.00267 18 1PX -0.00289 19 1PY -0.00666 20 1PZ 0.01516 21 9 O 1S -0.00268 22 1PX -0.00289 23 1PY 0.00667 24 1PZ 0.01519 25 10 C 1S -0.21719 26 1PX 0.03059 27 1PY -0.17293 28 1PZ 0.07163 29 11 C 1S -0.21767 30 1PX 0.02777 31 1PY 0.17001 32 1PZ 0.06817 33 12 C 1S 0.02743 34 1PX -0.12111 35 1PY -0.00059 36 1PZ -0.17837 37 13 C 1S 0.31519 38 1PX 0.06499 39 1PY -0.18837 40 1PZ 0.08939 41 14 C 1S 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0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.94903 47 1PY 0.00000 1.04514 48 1PZ 0.00000 0.00000 0.96429 49 16 H 1S 0.00000 0.00000 0.00000 0.85785 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85788 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.87017 52 19 H 1S 0.00000 0.86221 53 20 H 1S 0.00000 0.00000 0.86220 54 21 H 1S 0.00000 0.00000 0.00000 0.87019 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85744 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85745 Gross orbital populations: 1 1 1 C 1S 1.12623 2 1PX 0.96792 3 1PY 0.68993 4 1PZ 1.00723 5 2 C 1S 1.13193 6 1PX 0.90478 7 1PY 0.97703 8 1PZ 0.97935 9 3 C 1S 1.13190 10 1PX 0.90488 11 1PY 0.97685 12 1PZ 0.97954 13 4 H 1S 0.87620 14 5 H 1S 0.82327 15 6 H 1S 0.82320 16 7 H 1S 0.87187 17 8 O 1S 1.85706 18 1PX 1.48809 19 1PY 1.39678 20 1PZ 1.68379 21 9 O 1S 1.85709 22 1PX 1.48812 23 1PY 1.39653 24 1PZ 1.68421 25 10 C 1S 1.10313 26 1PX 1.02344 27 1PY 1.00418 28 1PZ 1.07089 29 11 C 1S 1.10311 30 1PX 1.02334 31 1PY 1.00403 32 1PZ 1.07067 33 12 C 1S 1.12205 34 1PX 0.94932 35 1PY 1.04518 36 1PZ 0.96447 37 13 C 1S 1.08576 38 1PX 1.14041 39 1PY 0.99976 40 1PZ 1.03228 41 14 C 1S 1.08579 42 1PX 1.14050 43 1PY 0.99970 44 1PZ 1.03232 45 15 C 1S 1.12205 46 1PX 0.94903 47 1PY 1.04514 48 1PZ 0.96429 49 16 H 1S 0.85785 50 17 H 1S 0.85788 51 18 H 1S 0.87017 52 19 H 1S 0.86221 53 20 H 1S 0.86220 54 21 H 1S 0.87019 55 22 H 1S 0.85744 56 23 H 1S 0.85745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791318 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993085 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993169 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876203 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823270 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823204 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871868 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425716 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425941 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.201645 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.201147 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081020 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258208 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.258307 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080514 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857848 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857884 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870169 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862207 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862199 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870190 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857441 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857447 Mulliken charges: 1 1 C 0.208682 2 C 0.006915 3 C 0.006831 4 H 0.123797 5 H 0.176730 6 H 0.176796 7 H 0.128132 8 O -0.425716 9 O -0.425941 10 C -0.201645 11 C -0.201147 12 C -0.081020 13 C -0.258208 14 C -0.258307 15 C -0.080514 16 H 0.142152 17 H 0.142116 18 H 0.129831 19 H 0.137793 20 H 0.137801 21 H 0.129810 22 H 0.142559 23 H 0.142553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460611 2 C 0.183645 3 C 0.183627 8 O -0.425716 9 O -0.425941 10 C -0.059492 11 C -0.059031 12 C 0.048810 13 C 0.022138 14 C 0.022053 15 C 0.049296 APT charges: 1 1 C 0.208682 2 C 0.006915 3 C 0.006831 4 H 0.123797 5 H 0.176730 6 H 0.176796 7 H 0.128132 8 O -0.425716 9 O -0.425941 10 C -0.201645 11 C -0.201147 12 C -0.081020 13 C -0.258208 14 C -0.258307 15 C -0.080514 16 H 0.142152 17 H 0.142116 18 H 0.129831 19 H 0.137793 20 H 0.137801 21 H 0.129810 22 H 0.142559 23 H 0.142553 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460611 2 C 0.183645 3 C 0.183627 8 O -0.425716 9 O -0.425941 10 C -0.059492 11 C -0.059031 12 C 0.048810 13 C 0.022138 14 C 0.022053 15 C 0.049296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0687 Y= -0.0011 Z= 0.2343 Tot= 0.2442 N-N= 3.833646891911D+02 E-N=-6.904633327264D+02 KE=-3.754905996920D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169893 -1.024690 2 O -1.083886 -1.115492 3 O -1.061948 -0.869010 4 O -0.971859 -0.974443 5 O -0.947495 -0.964107 6 O -0.943823 -0.982715 7 O -0.870950 -0.804200 8 O -0.805735 -0.745593 9 O -0.783592 -0.807152 10 O -0.764675 -0.793702 11 O -0.657738 -0.622414 12 O -0.646357 -0.619372 13 O -0.624529 -0.617304 14 O -0.599607 -0.643698 15 O -0.572019 -0.472088 16 O -0.570934 -0.540379 17 O -0.557997 -0.580325 18 O -0.524331 -0.499598 19 O -0.503389 -0.527372 20 O -0.500861 -0.465127 21 O -0.492307 -0.516493 22 O -0.489787 -0.350401 23 O -0.474277 -0.404894 24 O -0.463235 -0.468009 25 O -0.433050 -0.424585 26 O -0.424097 -0.433275 27 O -0.422741 -0.444429 28 O -0.392722 -0.386272 29 O -0.308199 -0.376298 30 O -0.301894 -0.301094 31 V 0.011610 -0.282788 32 V 0.014580 -0.299743 33 V 0.058984 -0.187663 34 V 0.079000 -0.152306 35 V 0.086244 -0.259065 36 V 0.109591 -0.133741 37 V 0.150534 -0.219134 38 V 0.153201 -0.229138 39 V 0.158998 -0.146349 40 V 0.166142 -0.167072 41 V 0.177832 -0.273425 42 V 0.179295 -0.222154 43 V 0.184524 -0.186229 44 V 0.185224 -0.246043 45 V 0.194150 -0.229562 46 V 0.202630 -0.265660 47 V 0.207604 -0.260450 48 V 0.208747 -0.242822 49 V 0.213933 -0.269469 50 V 0.217959 -0.266527 51 V 0.223412 -0.252213 52 V 0.230726 -0.264177 53 V 0.234487 -0.249906 54 V 0.237117 -0.260415 55 V 0.239255 -0.215183 56 V 0.239910 -0.249469 Total kinetic energy from orbitals=-3.754905996920D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.480 -0.032 83.845 10.188 0.012 46.271 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003137 -0.000004317 0.000007321 2 6 0.000069435 -0.000036438 -0.000031984 3 6 0.000052223 0.000038175 -0.000020430 4 1 -0.000005469 0.000001177 -0.000014531 5 1 -0.000003395 0.000004658 0.000013655 6 1 -0.000003256 -0.000004063 0.000007922 7 1 0.000001211 0.000000864 0.000001325 8 8 -0.000000180 0.000002758 -0.000000364 9 8 -0.000008062 -0.000005914 -0.000012335 10 6 -0.000000389 0.000041576 0.000017140 11 6 -0.000006134 -0.000038435 0.000010501 12 6 -0.000052044 -0.000011423 0.000025102 13 6 0.000004618 -0.000005544 -0.000011182 14 6 0.000003553 0.000004751 -0.000018392 15 6 -0.000076786 0.000013591 0.000035204 16 1 0.000004134 0.000000145 -0.000004396 17 1 0.000004121 -0.000000362 -0.000003510 18 1 0.000003339 0.000004368 -0.000002830 19 1 -0.000002106 0.000000474 -0.000002641 20 1 -0.000002294 0.000000665 -0.000002795 21 1 0.000006696 -0.000007956 -0.000004487 22 1 0.000006165 0.000002616 0.000008533 23 1 0.000001481 -0.000001366 0.000003174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076786 RMS 0.000020162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 2 3 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340873 -0.000821 0.377815 2 6 0 0.595019 0.708353 -0.966138 3 6 0 0.595016 -0.706812 -0.967588 4 1 0 2.199067 -0.001892 1.466277 5 1 0 0.365142 1.411104 -1.746631 6 1 0 0.363547 -1.408509 -1.748418 7 1 0 3.382732 -0.000757 0.030430 8 8 0 1.677213 -1.164877 -0.180923 9 8 0 1.677734 1.164506 -0.178675 10 6 0 -2.044621 0.698547 -0.685386 11 6 0 -2.045491 -0.696431 -0.686159 12 6 0 -1.098230 -1.351142 0.113384 13 6 0 -0.723433 -0.771644 1.454256 14 6 0 -0.722834 0.769547 1.455245 15 6 0 -1.096101 1.351067 0.114707 16 1 0 -2.644671 1.252769 -1.400199 17 1 0 -2.646151 -1.249028 -1.401760 18 1 0 -0.955423 -2.427819 0.024935 19 1 0 -1.443547 -1.144348 2.211474 20 1 0 -1.443319 1.141836 2.212301 21 1 0 -0.952675 2.427866 0.028045 22 1 0 0.268410 1.158179 1.765424 23 1 0 0.267784 -1.161440 1.763149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314551 0.000000 3 C 2.314421 1.415166 0.000000 4 H 1.097661 2.999010 2.998931 0.000000 5 H 3.226502 1.075115 2.268330 3.960128 0.000000 6 H 3.226805 2.268622 1.075013 3.960046 2.819615 7 H 1.098247 3.044230 3.043996 1.860839 3.775864 8 O 1.451778 2.301456 1.414148 2.082818 3.287651 9 O 1.451697 1.414371 2.301410 2.082820 2.059658 10 C 4.566407 2.654546 3.003724 4.809278 2.727808 11 C 4.566849 3.004014 2.655483 4.809536 3.373049 12 C 3.704149 2.876452 2.109679 3.810900 3.637460 13 C 3.338094 3.128420 2.758231 3.022196 4.024309 14 C 3.337758 2.757458 3.128336 3.022043 3.441990 15 C 3.702651 2.107414 2.875084 3.809904 2.367154 16 H 5.439529 3.313666 3.810864 5.766511 3.033819 17 H 5.440158 3.811337 3.314766 5.766899 4.032757 18 H 4.108578 3.636162 2.520085 4.232422 4.429410 19 H 4.357958 4.205409 3.801791 3.889622 5.046611 20 H 4.357880 3.800684 4.205235 3.889940 4.360754 21 H 4.107107 2.518031 3.634947 4.231514 2.433089 22 H 2.750245 2.787552 3.324788 2.272155 3.522479 23 H 2.750252 3.324487 2.787596 2.272122 4.352702 6 7 8 9 10 6 H 0.000000 7 H 3.776446 0.000000 8 O 2.059640 2.075727 0.000000 9 O 3.288098 2.075713 2.329384 0.000000 10 C 3.371794 5.518839 4.192718 3.785472 0.000000 11 C 2.727437 5.519336 3.785925 4.193212 1.394978 12 C 2.367782 4.680753 2.797212 3.757627 2.394768 13 C 3.441547 4.413858 2.931133 3.490092 2.912914 14 C 4.023383 4.413518 3.489880 2.930600 2.516836 15 C 3.635529 4.679154 3.756147 2.795539 1.402006 16 H 4.031505 6.320413 5.100032 4.492559 1.085439 17 H 3.033791 6.321138 4.493217 5.100693 2.160574 18 H 2.433815 4.970941 2.927143 4.458674 3.386012 19 H 4.360747 5.418277 3.932318 4.559168 3.485592 20 H 5.045425 5.418196 4.559184 3.931698 2.992434 21 H 4.427870 4.969304 4.457329 2.925383 2.166073 22 H 4.352473 3.748646 3.342092 2.401199 3.401153 23 H 3.521550 3.748653 2.401232 3.341955 3.847349 11 12 13 14 15 11 C 0.000000 12 C 1.401863 0.000000 13 C 2.516917 1.508054 0.000000 14 C 2.912752 2.537485 1.541191 0.000000 15 C 2.394781 2.702210 2.537553 1.508157 0.000000 16 H 2.160613 3.385671 3.992157 3.475704 2.168564 17 H 1.085468 2.168444 3.475855 3.992026 3.385679 18 H 2.166013 1.089703 2.199931 3.510418 3.782570 19 H 2.993200 2.136349 1.109437 2.180436 3.277842 20 H 3.484667 3.277114 2.180429 1.109428 2.136408 21 H 3.386084 3.782773 3.510483 2.199943 1.089760 22 H 3.847593 3.300550 2.191984 1.108968 2.150340 23 H 3.400968 2.150280 1.108994 2.191994 3.300036 16 17 18 19 20 16 H 0.000000 17 H 2.501799 0.000000 18 H 4.293169 2.506705 0.000000 19 H 4.498116 3.809551 2.581960 0.000000 20 H 3.808636 4.497163 4.214860 2.286183 0.000000 21 H 2.506707 4.293222 4.855687 4.215333 2.581779 22 H 4.303040 4.931568 4.169706 2.903684 1.769175 23 H 4.931285 4.302946 2.474134 1.769164 2.904253 21 22 23 21 H 0.000000 22 H 2.474195 0.000000 23 H 4.169320 2.319620 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9036864 1.1009640 1.0258764 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5222199066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 7.928770 -1.309071 0.714941 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.668431986611E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.15D-06 Max=8.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.96D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=2.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794719 -0.000002210 -0.000458939 2 6 -0.011825467 0.007554234 0.008241251 3 6 -0.011820165 -0.007553639 0.008228140 4 1 -0.000018144 0.000000962 -0.000042358 5 1 0.001239017 -0.000751741 -0.000843064 6 1 0.001239502 0.000750883 -0.000850457 7 1 -0.000076254 0.000001000 -0.000053123 8 8 -0.000108204 0.000435075 -0.000654115 9 8 -0.000112764 -0.000435301 -0.000661229 10 6 -0.002449405 -0.005193106 -0.002755725 11 6 -0.002450217 0.005202975 -0.002754838 12 6 0.014961867 0.002725040 -0.005150806 13 6 -0.000554956 -0.000129479 0.000736796 14 6 -0.000555642 0.000129355 0.000727624 15 6 0.014964686 -0.002733580 -0.005161837 16 1 -0.000571629 0.000175561 0.000658255 17 1 -0.000571989 -0.000175572 0.000658436 18 1 -0.000061550 0.000075880 -0.000033983 19 1 -0.000130546 -0.000048328 -0.000125837 20 1 -0.000131019 0.000050007 -0.000127103 21 1 -0.000061327 -0.000079050 -0.000033867 22 1 -0.000053392 -0.000036953 0.000231203 23 1 -0.000057683 0.000037985 0.000225579 ------------------------------------------------------------------- Cartesian Forces: Max 0.014964686 RMS 0.004060534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015054 at pt 45 Maximum DWI gradient std dev = 0.024445878 at pt 32 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.25776 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339969 -0.000823 0.377273 2 6 0 0.581688 0.716560 -0.956614 3 6 0 0.581686 -0.715024 -0.958076 4 1 0 2.198865 -0.001882 1.465878 5 1 0 0.381326 1.403247 -1.760763 6 1 0 0.379754 -1.400635 -1.762609 7 1 0 3.381801 -0.000749 0.029697 8 8 0 1.677186 -1.164526 -0.181463 9 8 0 1.677705 1.164154 -0.179223 10 6 0 -2.047311 0.692735 -0.688407 11 6 0 -2.048177 -0.690609 -0.689175 12 6 0 -1.081386 -1.347979 0.107411 13 6 0 -0.724101 -0.771785 1.455126 14 6 0 -0.723501 0.769690 1.456111 15 6 0 -1.079257 1.347899 0.108729 16 1 0 -2.652926 1.255588 -1.391566 17 1 0 -2.654418 -1.251846 -1.393129 18 1 0 -0.956513 -2.427438 0.024679 19 1 0 -1.445261 -1.145030 2.209998 20 1 0 -1.445035 1.142532 2.210812 21 1 0 -0.953779 2.427484 0.027800 22 1 0 0.267794 1.157573 1.768547 23 1 0 0.267169 -1.160838 1.766241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320657 0.000000 3 C 2.320517 1.431584 0.000000 4 H 1.097711 2.999982 2.999898 0.000000 5 H 3.221629 1.076262 2.274098 3.960940 0.000000 6 H 3.221958 2.274405 1.076157 3.960909 2.803883 7 H 1.098282 3.054174 3.053936 1.860632 3.765608 8 O 1.451094 2.310727 1.416086 2.082696 3.281296 9 O 1.451018 1.416309 2.310666 2.082691 2.058891 10 C 4.567814 2.642752 2.994350 4.811803 2.748282 11 C 4.568253 2.994634 2.643687 4.812064 3.381570 12 C 3.686912 2.856621 2.074055 3.797033 3.633022 13 C 3.338364 3.120376 2.744421 3.022681 4.036667 14 C 3.338028 2.743644 3.120286 3.022523 3.459814 15 C 3.685413 2.071782 2.855250 3.796030 2.373050 16 H 5.443928 3.307938 3.812340 5.769410 3.060195 17 H 5.444564 3.812813 3.309051 5.769808 4.049742 18 H 4.108476 3.635068 2.502844 4.232822 4.433031 19 H 4.358446 4.195411 3.785513 3.891036 5.059356 20 H 4.358368 3.784395 4.195231 3.891351 4.379152 21 H 4.107016 2.500798 3.633863 4.231909 2.455713 22 H 2.751624 2.778404 3.322592 2.272659 3.539672 23 H 2.751611 3.322271 2.778412 2.272630 4.362032 6 7 8 9 10 6 H 0.000000 7 H 3.766209 0.000000 8 O 2.058907 2.074772 0.000000 9 O 3.281757 2.074751 2.328681 0.000000 10 C 3.380348 5.520131 4.192647 3.789096 0.000000 11 C 2.747953 5.520629 3.789550 4.193136 1.383344 12 C 2.373748 4.662736 2.779716 3.742399 2.393919 13 C 3.459446 4.414157 2.932379 3.491078 2.913835 14 C 4.035795 4.413812 3.490865 2.931844 2.521379 15 C 3.631123 4.661130 3.740918 2.778042 1.414848 16 H 4.048498 6.325843 5.105993 4.498055 1.085360 17 H 3.060205 6.326580 4.498727 5.106653 2.155599 18 H 2.456488 4.970896 2.928106 4.458723 3.381392 19 H 4.379226 5.418821 3.933082 4.560002 3.484335 20 H 5.058224 5.418735 4.560017 3.932459 2.995083 21 H 4.431521 4.969263 4.457388 2.926358 2.172124 22 H 4.361884 3.749980 3.343810 2.404516 3.407699 23 H 3.538780 3.749976 2.404519 3.343655 3.849395 11 12 13 14 15 11 C 0.000000 12 C 1.414697 0.000000 13 C 2.521466 1.508638 0.000000 14 C 2.913673 2.536058 1.541475 0.000000 15 C 2.393944 2.695879 2.536135 1.508749 0.000000 16 H 2.155634 3.390461 3.991774 3.473908 2.176199 17 H 1.085388 2.176072 3.474066 3.991643 3.390484 18 H 2.172071 1.089803 2.200314 3.510686 3.778267 19 H 2.995865 2.143470 1.108699 2.180696 3.280851 20 H 3.483405 3.280119 2.180691 1.108691 2.143530 21 H 3.381459 3.778458 3.510745 2.200314 1.089862 22 H 3.849662 3.295064 2.191919 1.109385 2.146105 23 H 3.407493 2.146005 1.109401 2.191927 3.294536 16 17 18 19 20 16 H 0.000000 17 H 2.507434 0.000000 18 H 4.295142 2.505011 0.000000 19 H 4.493627 3.802104 2.580516 0.000000 20 H 3.801172 4.492666 4.214560 2.287562 0.000000 21 H 2.505003 4.295193 4.854924 4.215021 2.580305 22 H 4.304245 4.933641 4.170408 2.903690 1.769069 23 H 4.933336 4.304134 2.476834 1.769064 2.904272 21 22 23 21 H 0.000000 22 H 2.476917 0.000000 23 H 4.170005 2.318412 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066036 1.1037416 1.0281627 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6426331209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000089 0.000001 -0.000109 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106116159665E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.29D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.32D-07 Max=4.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.93D-08 Max=9.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001704451 0.000001868 -0.001015553 2 6 -0.023870979 0.014249557 0.016978316 3 6 -0.023849435 -0.014259979 0.016944117 4 1 -0.000021947 0.000000054 -0.000055064 5 1 0.002380156 -0.001389156 -0.001827812 6 1 0.002383330 0.001389231 -0.001832036 7 1 -0.000151800 0.000000432 -0.000119595 8 8 -0.000161360 0.000857310 -0.001316806 9 8 -0.000158230 -0.000854996 -0.001316880 10 6 -0.004412932 -0.008959420 -0.005132747 11 6 -0.004406203 0.008973161 -0.005121798 12 6 0.029835061 0.005815442 -0.011124717 13 6 -0.001101395 -0.000215066 0.001506490 14 6 -0.001100574 0.000217087 0.001502298 15 6 0.029862797 -0.005828061 -0.011151368 16 1 -0.001228843 0.000414671 0.001368136 17 1 -0.001230028 -0.000414220 0.001367366 18 1 -0.000143746 0.000121922 -0.000053789 19 1 -0.000278048 -0.000126944 -0.000271694 20 1 -0.000278414 0.000128131 -0.000273455 21 1 -0.000149624 -0.000120578 -0.000050295 22 1 -0.000107084 -0.000107136 0.000498826 23 1 -0.000106252 0.000106690 0.000498060 ------------------------------------------------------------------- Cartesian Forces: Max 0.029862797 RMS 0.008090455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015014 at pt 13 Maximum DWI gradient std dev = 0.011081058 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 0.51546 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338977 -0.000822 0.376685 2 6 0 0.568180 0.724485 -0.946878 3 6 0 0.568189 -0.722955 -0.948357 4 1 0 2.198739 -0.001882 1.465498 5 1 0 0.396802 1.394455 -1.773635 6 1 0 0.395253 -1.391842 -1.775514 7 1 0 3.380763 -0.000746 0.028838 8 8 0 1.677111 -1.164157 -0.182020 9 8 0 1.677631 1.163785 -0.179780 10 6 0 -2.049750 0.687836 -0.691261 11 6 0 -2.050612 -0.685703 -0.692023 12 6 0 -1.064472 -1.344674 0.101016 13 6 0 -0.724717 -0.771894 1.455949 14 6 0 -0.724117 0.769800 1.456931 15 6 0 -1.062329 1.344587 0.102320 16 1 0 -2.661501 1.258620 -1.382307 17 1 0 -2.663002 -1.254875 -1.383876 18 1 0 -0.957396 -2.426825 0.024349 19 1 0 -1.447231 -1.145970 2.208016 20 1 0 -1.447006 1.143479 2.208818 21 1 0 -0.954703 2.426881 0.027494 22 1 0 0.267070 1.156817 1.772017 23 1 0 0.266451 -1.160085 1.769707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.326717 0.000000 3 C 2.326566 1.447441 0.000000 4 H 1.097807 3.000981 3.000890 0.000000 5 H 3.216010 1.077849 2.279009 3.960898 0.000000 6 H 3.216358 2.279337 1.077731 3.960897 2.786298 7 H 1.098324 3.064083 3.063833 1.860423 3.754932 8 O 1.450368 2.319850 1.418323 2.082617 3.273977 9 O 1.450290 1.418558 2.319777 2.082612 2.057695 10 C 4.568992 2.630635 2.984968 4.814247 2.767031 11 C 4.569431 2.985239 2.631580 4.814509 3.389215 12 C 3.669523 2.836380 2.037964 3.783312 3.626633 13 C 3.338501 3.111962 2.730328 3.023178 4.047356 14 C 3.338163 2.729539 3.111878 3.023020 3.476091 15 C 3.668009 2.035657 2.835003 3.782301 2.377132 16 H 5.448397 3.302383 3.813902 5.772416 3.086228 17 H 5.449039 3.814364 3.303515 5.772820 4.066112 18 H 4.108005 3.633375 2.485304 4.233019 4.434950 19 H 4.358957 4.184953 3.768759 3.892733 5.070282 20 H 4.358877 3.767619 4.184775 3.893050 4.395743 21 H 4.106581 2.483290 3.632211 4.232132 2.477204 22 H 2.753158 2.769470 3.320339 2.273298 3.555974 23 H 2.753138 3.320012 2.769477 2.273261 4.370119 6 7 8 9 10 6 H 0.000000 7 H 3.755543 0.000000 8 O 2.057723 2.073744 0.000000 9 O 3.274461 2.073719 2.327943 0.000000 10 C 3.388024 5.521156 4.192696 3.792296 0.000000 11 C 2.766739 5.521652 3.792749 4.193185 1.373540 12 C 2.377896 4.644509 2.762060 3.726975 2.393653 13 C 3.475777 4.414327 2.933529 3.491954 2.914967 14 C 4.046528 4.413981 3.491739 2.932992 2.525619 15 C 3.624755 4.642886 3.725477 2.760372 1.426917 16 H 4.064887 6.331373 5.112151 4.503680 1.085163 17 H 3.086271 6.332117 4.504361 5.112814 2.151725 18 H 2.477974 4.970463 2.928745 4.458421 3.377344 19 H 4.395874 5.419398 3.933715 4.560844 3.483056 20 H 5.069189 5.419310 4.560855 3.933087 2.996893 21 H 4.433494 4.968868 4.457118 2.927039 2.177157 22 H 4.370019 3.751494 3.345653 2.408161 3.413991 23 H 3.555122 3.751484 2.408157 3.345490 3.851748 11 12 13 14 15 11 C 0.000000 12 C 1.426754 0.000000 13 C 2.525710 1.509753 0.000000 14 C 2.914804 2.534826 1.541694 0.000000 15 C 2.393692 2.689262 2.534913 1.509881 0.000000 16 H 2.151759 3.395274 3.991217 3.471841 2.183771 17 H 1.085191 2.183636 3.472006 3.991086 3.395311 18 H 2.177112 1.090135 2.200549 3.510715 3.773677 19 H 2.997689 2.150682 1.107954 2.181099 3.284049 20 H 3.482115 3.283301 2.181093 1.107944 2.150758 21 H 3.377410 3.773868 3.510774 2.200541 1.090203 22 H 3.852015 3.289787 2.191681 1.109735 2.142533 23 H 3.413786 2.142419 1.109752 2.191690 3.289258 16 17 18 19 20 16 H 0.000000 17 H 2.513496 0.000000 18 H 4.297110 2.503130 0.000000 19 H 4.488532 3.793632 2.578552 0.000000 20 H 3.792682 4.487560 4.214107 2.289449 0.000000 21 H 2.503105 4.297159 4.853708 4.214560 2.578305 22 H 4.305421 4.935710 4.170869 2.903747 1.768907 23 H 4.935405 4.305318 2.479659 1.768903 2.904335 21 22 23 21 H 0.000000 22 H 2.479748 0.000000 23 H 4.170473 2.316903 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9096939 1.1066443 1.0304724 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7783580987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000062 0.000000 -0.000072 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168038446309E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.89D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.84D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.13D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.09D-08 Max=5.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.73D-09 Max=8.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002563855 0.000002523 -0.001511746 2 6 -0.033010636 0.018520721 0.023827017 3 6 -0.032991429 -0.018540637 0.023786838 4 1 -0.000026040 -0.000000125 -0.000079404 5 1 0.003053315 -0.001979772 -0.002299557 6 1 0.003059377 0.001979826 -0.002306619 7 1 -0.000222704 0.000000552 -0.000186067 8 8 -0.000382413 0.001222028 -0.001843641 9 8 -0.000379627 -0.001217652 -0.001842389 10 6 -0.005345617 -0.010186853 -0.006520730 11 6 -0.005341714 0.010205071 -0.006507373 12 6 0.040909896 0.008406098 -0.016305097 13 6 -0.001360068 -0.000225466 0.001897297 14 6 -0.001358740 0.000228183 0.001889815 15 6 0.040938757 -0.008417942 -0.016338631 16 1 -0.001745482 0.000624768 0.001979295 17 1 -0.001747608 -0.000624152 0.001978276 18 1 -0.000129231 0.000189481 -0.000095145 19 1 -0.000445084 -0.000222908 -0.000487792 20 1 -0.000445460 0.000224714 -0.000490291 21 1 -0.000137943 -0.000187905 -0.000090048 22 1 -0.000164446 -0.000170069 0.000773152 23 1 -0.000163247 0.000169516 0.000772842 ------------------------------------------------------------------- Cartesian Forces: Max 0.040938757 RMS 0.011070590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017989 at pt 19 Maximum DWI gradient std dev = 0.006550607 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 0.77317 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337864 -0.000821 0.376035 2 6 0 0.554460 0.731909 -0.936852 3 6 0 0.554474 -0.730389 -0.938346 4 1 0 2.198610 -0.001882 1.465088 5 1 0 0.411141 1.384860 -1.784812 6 1 0 0.409625 -1.382245 -1.786729 7 1 0 3.379609 -0.000743 0.027866 8 8 0 1.676951 -1.163767 -0.182599 9 8 0 1.677472 1.163397 -0.180358 10 6 0 -2.051816 0.683935 -0.693851 11 6 0 -2.052678 -0.681794 -0.694608 12 6 0 -1.047510 -1.341106 0.094066 13 6 0 -0.725238 -0.771970 1.456678 14 6 0 -0.724637 0.769877 1.457656 15 6 0 -1.045358 1.341016 0.095357 16 1 0 -2.670296 1.261882 -1.372374 17 1 0 -2.671810 -1.258134 -1.373947 18 1 0 -0.957724 -2.425879 0.023777 19 1 0 -1.449638 -1.147194 2.205251 20 1 0 -1.449415 1.144713 2.206041 21 1 0 -0.955076 2.425944 0.026948 22 1 0 0.266184 1.155953 1.776059 23 1 0 0.265571 -1.159224 1.773749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.332616 0.000000 3 C 2.332456 1.462298 0.000000 4 H 1.097920 3.001832 3.001733 0.000000 5 H 3.209617 1.079779 2.282834 3.959792 0.000000 6 H 3.209982 2.283180 1.079653 3.959820 2.767106 7 H 1.098387 3.073911 3.073653 1.860206 3.743996 8 O 1.449594 2.328620 1.420889 2.082541 3.265710 9 O 1.449516 1.421134 2.328540 2.082536 2.055946 10 C 4.569775 2.618019 2.975372 4.816377 2.783460 11 C 4.570215 2.975635 2.618971 4.816639 3.395587 12 C 3.651934 2.815402 2.001299 3.769683 3.617836 13 C 3.338421 3.102944 2.715793 3.023573 4.055925 14 C 3.338082 2.714995 3.102861 3.023415 3.490243 15 C 3.650410 1.998970 2.814022 3.768669 2.378728 16 H 5.452800 3.296908 3.815320 5.775339 3.111348 17 H 5.453449 3.815775 3.298055 5.775749 4.081521 18 H 4.106811 3.630583 2.467207 4.232681 4.434695 19 H 4.359515 4.173756 3.751319 3.894778 5.078819 20 H 4.359433 3.750160 4.173577 3.895097 4.409790 21 H 4.105424 2.465231 3.629459 4.231823 2.496573 22 H 2.755005 2.760942 3.318040 2.274106 3.571165 23 H 2.754977 3.317710 2.760946 2.274060 4.376861 6 7 8 9 10 6 H 0.000000 7 H 3.744610 0.000000 8 O 2.055986 2.072671 0.000000 9 O 3.266214 2.072644 2.327166 0.000000 10 C 3.394433 5.521779 4.192742 3.794885 0.000000 11 C 2.783217 5.522277 3.795337 4.193233 1.365729 12 C 2.379563 4.626050 2.744208 3.711249 2.393791 13 C 3.489991 4.414302 2.934493 3.492642 2.916203 14 C 4.055146 4.413954 3.492426 2.933952 2.529382 15 C 3.615988 4.624414 3.709739 2.742511 1.437902 16 H 4.080320 6.336896 5.118388 4.509289 1.084866 17 H 3.111436 6.337648 4.509982 5.119054 2.149082 18 H 2.497348 4.969282 2.928657 4.457448 3.373866 19 H 4.409990 5.420054 3.934166 4.561664 3.481442 20 H 5.077771 5.419962 4.561672 3.933532 2.997428 21 H 4.433299 4.967726 4.456176 2.926996 2.181052 22 H 4.376812 3.753337 3.347791 2.412335 3.419997 23 H 3.570363 3.753321 2.412325 3.347622 3.854422 11 12 13 14 15 11 C 0.000000 12 C 1.437728 0.000000 13 C 2.529478 1.511451 0.000000 14 C 2.916039 2.533747 1.541847 0.000000 15 C 2.393846 2.682123 2.533846 1.511595 0.000000 16 H 2.149115 3.399916 3.990405 3.469399 2.191100 17 H 1.084893 2.190958 3.469572 3.990274 3.399967 18 H 2.181017 1.090750 2.200607 3.510441 3.768594 19 H 2.998238 2.157872 1.107208 2.181670 3.287291 20 H 3.480491 3.286527 2.181662 1.107197 2.157959 21 H 3.373931 3.768782 3.510500 2.200588 1.090826 22 H 3.854689 3.284843 2.191303 1.110028 2.139895 23 H 3.419796 2.139766 1.110046 2.191314 3.284316 16 17 18 19 20 16 H 0.000000 17 H 2.520017 0.000000 18 H 4.299037 2.501070 0.000000 19 H 4.482527 3.783737 2.576013 0.000000 20 H 3.782768 4.481544 4.213451 2.291906 0.000000 21 H 2.501025 4.299083 4.851826 4.213895 2.575728 22 H 4.306596 4.937830 4.171087 2.903918 1.768698 23 H 4.937526 4.306504 2.482594 1.768695 2.904510 21 22 23 21 H 0.000000 22 H 2.482689 0.000000 23 H 4.170698 2.315178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131634 1.1097624 1.0328797 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9401029770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245341573454E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.84D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=6.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.39D-07 Max=8.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.84D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.12D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003341032 0.000002379 -0.001931408 2 6 -0.039054462 0.020253441 0.028640282 3 6 -0.039049792 -0.020285682 0.028604080 4 1 -0.000032953 -0.000000187 -0.000101260 5 1 0.003249979 -0.002446283 -0.002305776 6 1 0.003259303 0.002447291 -0.002314637 7 1 -0.000287286 0.000000687 -0.000243548 8 8 -0.000807526 0.001499838 -0.002228088 9 8 -0.000806724 -0.001493852 -0.002227111 10 6 -0.005248453 -0.009494243 -0.006920077 11 6 -0.005250270 0.009514803 -0.006907011 12 6 0.047942740 0.010480676 -0.020468372 13 6 -0.001311847 -0.000173871 0.001891790 14 6 -0.001309774 0.000177413 0.001880646 15 6 0.047958347 -0.010486723 -0.020499433 16 1 -0.002084425 0.000783871 0.002461778 17 1 -0.002087461 -0.000783180 0.002460830 18 1 -0.000001666 0.000291877 -0.000169511 19 1 -0.000628668 -0.000323912 -0.000764325 20 1 -0.000628851 0.000326450 -0.000767355 21 1 -0.000012046 -0.000290201 -0.000163559 22 1 -0.000234310 -0.000215060 0.001035940 23 1 -0.000232822 0.000214470 0.001036123 ------------------------------------------------------------------- Cartesian Forces: Max 0.047958347 RMS 0.012972204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015302 at pt 45 Maximum DWI gradient std dev = 0.004548080 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.03087 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336620 -0.000820 0.375325 2 6 0 0.540589 0.738790 -0.926558 3 6 0 0.540601 -0.737284 -0.928062 4 1 0 2.198458 -0.001883 1.464641 5 1 0 0.424004 1.374638 -1.794095 6 1 0 0.422531 -1.372017 -1.796050 7 1 0 3.378332 -0.000740 0.026788 8 8 0 1.676678 -1.163360 -0.183199 9 8 0 1.677199 1.162992 -0.180958 10 6 0 -2.053492 0.680901 -0.696169 11 6 0 -2.054355 -0.678753 -0.696921 12 6 0 -1.030537 -1.337287 0.086604 13 6 0 -0.725647 -0.772014 1.457273 14 6 0 -0.725045 0.769923 1.458247 15 6 0 -1.028383 1.337196 0.087886 16 1 0 -2.679200 1.265336 -1.361779 17 1 0 -2.680727 -1.261584 -1.363356 18 1 0 -0.957332 -2.424569 0.022908 19 1 0 -1.452549 -1.148684 2.201593 20 1 0 -1.452326 1.146214 2.202371 21 1 0 -0.954727 2.424642 0.026104 22 1 0 0.265095 1.155043 1.780696 23 1 0 0.264489 -1.158315 1.778388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.338301 0.000000 3 C 2.338136 1.476074 0.000000 4 H 1.098043 3.002492 3.002388 0.000000 5 H 3.202556 1.081904 2.285568 3.957632 0.000000 6 H 3.202934 2.285926 1.081771 3.957687 2.746656 7 H 1.098473 3.083595 3.083335 1.859980 3.733006 8 O 1.448782 2.336976 1.423740 2.082464 3.256626 9 O 1.448704 1.423991 2.336893 2.082459 2.053656 10 C 4.570112 2.604934 2.965525 4.818129 2.797266 11 C 4.570554 2.965787 2.605887 4.818394 3.400363 12 C 3.634178 2.793748 1.964186 3.756154 3.606557 13 C 3.338088 3.093304 2.700817 3.023830 4.062167 14 C 3.337747 2.700017 3.093219 3.023672 3.501959 15 C 3.632651 1.961851 2.792370 3.755142 2.377537 16 H 5.457026 3.291460 3.816505 5.778065 3.135078 17 H 5.457683 3.816958 3.292617 5.778482 4.095676 18 H 4.104738 3.626582 2.448485 4.231668 4.432106 19 H 4.360120 4.161788 3.733180 3.897191 5.084695 20 H 4.360034 3.732009 4.161602 3.897511 4.420919 21 H 4.103387 2.446555 3.625495 4.230838 2.513271 22 H 2.757227 2.752887 3.315746 2.275139 3.585053 23 H 2.757192 3.315414 2.752886 2.275084 4.382229 6 7 8 9 10 6 H 0.000000 7 H 3.733617 0.000000 8 O 2.053707 2.071570 0.000000 9 O 3.257143 2.071541 2.326352 0.000000 10 C 3.399250 5.521957 4.192685 3.796829 0.000000 11 C 2.797081 5.522458 3.797284 4.193178 1.359655 12 C 2.378444 4.607392 2.726180 3.695242 2.394213 13 C 3.501774 4.414045 2.935211 3.493096 2.917438 14 C 4.061438 4.413695 3.492879 2.934667 2.532627 15 C 3.604747 4.605751 3.693728 2.724482 1.447865 16 H 4.094503 6.342299 5.124577 4.514757 1.084487 17 H 3.135224 6.343061 4.515463 5.125247 2.147513 18 H 2.514060 4.967187 2.927651 4.455660 3.370843 19 H 4.421193 5.420790 3.934401 4.562424 3.479301 20 H 5.083693 5.420693 4.562427 3.933759 2.996573 21 H 4.430768 4.965670 4.454420 2.926034 2.183940 22 H 4.382228 3.755565 3.350289 2.417061 3.425714 23 H 3.584306 3.755543 2.417049 3.350112 3.857354 11 12 13 14 15 11 C 0.000000 12 C 1.447682 0.000000 13 C 2.532728 1.513679 0.000000 14 C 2.917272 2.532798 1.541938 0.000000 15 C 2.394283 2.674485 2.532911 1.513837 0.000000 16 H 2.147544 3.404343 3.989262 3.466511 2.198156 17 H 1.084513 2.198009 3.466693 3.989130 3.404409 18 H 2.183916 1.091604 2.200458 3.509834 3.762998 19 H 2.997397 2.164912 1.106471 2.182402 3.290482 20 H 3.478339 3.289704 2.182392 1.106459 2.165005 21 H 3.370906 3.763179 3.509891 2.200427 1.091687 22 H 3.857622 3.280292 2.190827 1.110256 2.138194 23 H 3.425518 2.138049 1.110276 2.190838 3.279770 16 17 18 19 20 16 H 0.000000 17 H 2.526921 0.000000 18 H 4.300882 2.498870 0.000000 19 H 4.475464 3.772271 2.572896 0.000000 20 H 3.771283 4.474469 4.212549 2.294898 0.000000 21 H 2.498803 4.300923 4.849213 4.212984 2.572570 22 H 4.307690 4.939941 4.171063 2.904240 1.768452 23 H 4.939639 4.307611 2.485549 1.768449 2.904836 21 22 23 21 H 0.000000 22 H 2.485647 0.000000 23 H 4.170680 2.313359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9170761 1.1131181 1.0354053 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1314365996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000009 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331991627816E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.10D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004031320 0.000001876 -0.002271092 2 6 -0.042694973 0.020285584 0.031860467 3 6 -0.042712198 -0.020331822 0.031835467 4 1 -0.000043775 -0.000000177 -0.000120149 5 1 0.003104154 -0.002767988 -0.002029483 6 1 0.003116106 0.002770064 -0.002039015 7 1 -0.000344893 0.000000761 -0.000291243 8 8 -0.001390609 0.001698000 -0.002495937 9 8 -0.001391919 -0.001690932 -0.002496003 10 6 -0.004511726 -0.007967937 -0.006687737 11 6 -0.004519309 0.007989220 -0.006675853 12 6 0.051992875 0.012073238 -0.023639720 13 6 -0.001068020 -0.000094553 0.001586293 14 6 -0.001065437 0.000099103 0.001572163 15 6 0.051985073 -0.012069537 -0.023660596 16 1 -0.002278288 0.000895908 0.002836112 17 1 -0.002282111 -0.000895237 0.002835435 18 1 0.000201728 0.000406203 -0.000265721 19 1 -0.000816471 -0.000415939 -0.001069479 20 1 -0.000816268 0.000419180 -0.001072700 21 1 0.000190388 -0.000404468 -0.000259366 22 1 -0.000312345 -0.000237108 0.001273652 23 1 -0.000310662 0.000236561 0.001274505 ------------------------------------------------------------------- Cartesian Forces: Max 0.051992875 RMS 0.014092839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011006 at pt 45 Maximum DWI gradient std dev = 0.003263259 at pt 35 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.28857 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335239 -0.000820 0.374558 2 6 0 0.526634 0.745120 -0.916021 3 6 0 0.526637 -0.743631 -0.917531 4 1 0 2.198265 -0.001884 1.464154 5 1 0 0.435155 1.363980 -1.801442 6 1 0 0.433730 -1.361349 -1.803435 7 1 0 3.376921 -0.000737 0.025606 8 8 0 1.676268 -1.162936 -0.183817 9 8 0 1.676788 1.162570 -0.181576 10 6 0 -2.054775 0.678580 -0.698218 11 6 0 -2.055642 -0.676425 -0.698967 12 6 0 -1.013583 -1.333245 0.078695 13 6 0 -0.725937 -0.772030 1.457702 14 6 0 -0.725334 0.769940 1.458671 15 6 0 -1.011436 1.333157 0.079972 16 1 0 -2.688120 1.268943 -1.350522 17 1 0 -2.689663 -1.265189 -1.352101 18 1 0 -0.956111 -2.422895 0.021700 19 1 0 -1.456003 -1.150410 2.196972 20 1 0 -1.455778 1.147954 2.197738 21 1 0 -0.953550 2.422975 0.024921 22 1 0 0.263766 1.154142 1.785918 23 1 0 0.263166 -1.157417 1.783615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.343730 0.000000 3 C 2.343567 1.488752 0.000000 4 H 1.098172 3.002932 3.002824 0.000000 5 H 3.194992 1.084125 2.287289 3.954524 0.000000 6 H 3.195376 2.287651 1.083989 3.954600 2.725330 7 H 1.098576 3.093073 3.092817 1.859744 3.722169 8 O 1.447943 2.344880 1.426817 2.082386 3.246903 9 O 1.447867 1.427070 2.344799 2.082383 2.050898 10 C 4.569973 2.591436 2.955414 4.819464 2.808314 11 C 4.570419 2.955682 2.592383 4.819732 3.403348 12 C 3.616282 2.771522 1.926756 3.742724 3.592879 13 C 3.337479 3.083057 2.685420 3.023926 4.066042 14 C 3.337136 2.684624 3.082964 3.023769 3.511119 15 C 3.614763 1.924435 2.770150 3.741721 2.373457 16 H 5.460983 3.286004 3.817407 5.780498 3.157089 17 H 5.461650 3.817863 3.287166 5.780923 4.108397 18 H 4.101700 3.621350 2.429120 4.229900 4.427176 19 H 4.360764 4.149050 3.714359 3.899975 5.087824 20 H 4.360673 3.713183 4.148851 3.900295 4.428966 21 H 4.100385 2.427244 3.620299 4.229098 2.526970 22 H 2.759868 2.745337 3.313500 2.276448 3.597577 23 H 2.759827 3.313171 2.745328 2.276383 4.386303 6 7 8 9 10 6 H 0.000000 7 H 3.722771 0.000000 8 O 2.050958 2.070455 0.000000 9 O 3.247428 2.070425 2.325507 0.000000 10 C 3.402275 5.521659 4.192431 3.798122 0.000000 11 C 2.808192 5.522164 3.798582 4.192926 1.355006 12 C 2.374429 4.588563 2.707991 3.678985 2.394811 13 C 3.511002 4.413529 2.935640 3.493279 2.918573 14 C 4.065361 4.413175 3.493061 2.935092 2.535336 15 C 3.591113 4.586928 3.677475 2.706300 1.456917 16 H 4.107251 6.347482 5.130606 4.519975 1.084045 17 H 3.157299 6.348256 4.520696 5.131280 2.146831 18 H 2.527777 4.964073 2.925603 4.452981 3.368159 19 H 4.429316 5.421598 3.934391 4.563085 3.476472 20 H 5.086868 5.421496 4.563083 3.933741 2.994273 21 H 4.425894 4.962596 4.451772 2.924028 2.185987 22 H 4.386347 3.758214 3.353188 2.422341 3.431140 23 H 3.596888 3.758187 2.422328 3.353005 3.860471 11 12 13 14 15 11 C 0.000000 12 C 1.456728 0.000000 13 C 2.535444 1.516365 0.000000 14 C 2.918406 2.531958 1.541971 0.000000 15 C 2.394898 2.666404 2.532087 1.516535 0.000000 16 H 2.146860 3.408536 3.987713 3.463105 2.204928 17 H 1.084071 2.204779 3.463295 3.987578 3.408619 18 H 2.185975 1.092652 2.200099 3.508895 3.756912 19 H 2.995111 2.171696 1.105752 2.183279 3.293544 20 H 3.475499 3.292754 2.183268 1.105740 2.171790 21 H 3.368219 3.757085 3.508950 2.200056 1.092741 22 H 3.860736 3.276176 2.190292 1.110415 2.137390 23 H 3.430952 2.137231 1.110436 2.190303 3.275663 16 17 18 19 20 16 H 0.000000 17 H 2.534132 0.000000 18 H 4.302617 2.496561 0.000000 19 H 4.467224 3.759124 2.569225 0.000000 20 H 3.758119 4.466216 4.211386 2.298363 0.000000 21 H 2.496471 4.302654 4.845872 4.211810 2.568861 22 H 4.308604 4.941970 4.170822 2.904743 1.768182 23 H 4.941672 4.308541 2.488456 1.768179 2.905340 21 22 23 21 H 0.000000 22 H 2.488555 0.000000 23 H 4.170445 2.311561 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214655 1.1167229 1.0380618 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3543132270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423817834853E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.26D-05 Max=9.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.50D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.48D-08 Max=9.58D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004634370 0.000001200 -0.002532678 2 6 -0.044531511 0.019349648 0.033861994 3 6 -0.044575150 -0.019410938 0.033853215 4 1 -0.000058270 -0.000000115 -0.000136014 5 1 0.002744444 -0.002955493 -0.001618516 6 1 0.002757935 0.002958403 -0.001627554 7 1 -0.000396123 0.000000757 -0.000330503 8 8 -0.002080432 0.001830114 -0.002672819 9 8 -0.002083240 -0.001822599 -0.002674343 10 6 -0.003465361 -0.006319475 -0.006121665 11 6 -0.003477216 0.006340553 -0.006111026 12 6 0.053967303 0.013194589 -0.025868335 13 6 -0.000729275 -0.000010586 0.001076943 14 6 -0.000726666 0.000016333 0.001061049 15 6 0.053928533 -0.013178254 -0.025872816 16 1 -0.002363715 0.000968326 0.003125897 17 1 -0.002368133 -0.000967768 0.003125646 18 1 0.000442001 0.000513680 -0.000370946 19 1 -0.000997046 -0.000490236 -0.001376719 20 1 -0.000996282 0.000494062 -0.001379731 21 1 0.000430098 -0.000511771 -0.000364422 22 1 -0.000394647 -0.000236226 0.001475822 23 1 -0.000392878 0.000235794 0.001477521 ------------------------------------------------------------------- Cartesian Forces: Max 0.053967303 RMS 0.014667283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007976 at pt 45 Maximum DWI gradient std dev = 0.002428827 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.54628 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333716 -0.000820 0.373739 2 6 0 0.512665 0.750919 -0.905273 3 6 0 0.512650 -0.749452 -0.906782 4 1 0 2.198017 -0.001884 1.463626 5 1 0 0.444473 1.353057 -1.806942 6 1 0 0.443098 -1.350415 -1.808967 7 1 0 3.375364 -0.000735 0.024320 8 8 0 1.675698 -1.162499 -0.184453 9 8 0 1.676218 1.162135 -0.182213 10 6 0 -2.055677 0.676816 -0.700012 11 6 0 -2.056548 -0.674655 -0.700758 12 6 0 -0.996665 -1.329020 0.070414 13 6 0 -0.726109 -0.772020 1.457941 14 6 0 -0.725505 0.769933 1.458905 15 6 0 -0.994536 1.328939 0.071693 16 1 0 -2.696988 1.272671 -1.338587 17 1 0 -2.698548 -1.268915 -1.340165 18 1 0 -0.954009 -2.420884 0.020129 19 1 0 -1.460021 -1.152332 2.191351 20 1 0 -1.459792 1.149891 2.192106 21 1 0 -0.951494 2.420972 0.023374 22 1 0 0.262165 1.153305 1.791695 23 1 0 0.261571 -1.156581 1.789400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.348874 0.000000 3 C 2.348716 1.500372 0.000000 4 H 1.098302 3.003133 3.003025 0.000000 5 H 3.187097 1.086382 2.288116 3.950620 0.000000 6 H 3.187483 2.288473 1.086246 3.950714 2.703473 7 H 1.098693 3.102285 3.102042 1.859502 3.711657 8 O 1.447089 2.352318 1.430052 2.082309 3.236728 9 O 1.447014 1.430303 2.352244 2.082307 2.047777 10 C 4.569344 2.577597 2.945046 4.820361 2.816619 11 C 4.569793 2.945326 2.578530 4.820633 3.404462 12 C 3.598271 2.748852 1.889138 3.729386 3.576993 13 C 3.336580 3.072244 2.669634 3.023848 4.067637 14 C 3.336236 2.668850 3.072138 3.023691 3.517760 15 C 3.596769 1.886855 2.747495 3.728400 2.366558 16 H 5.464597 3.280527 3.818011 5.782557 3.177199 17 H 5.465274 3.818475 3.281685 5.782990 4.119612 18 H 4.097669 3.614947 2.409137 4.227353 4.420019 19 H 4.361437 4.135570 3.694885 3.903122 5.088262 20 H 4.361341 3.693714 4.135353 3.903440 4.433947 21 H 4.096393 2.407327 3.613931 4.226580 2.537562 22 H 2.762956 2.738302 3.311345 2.278073 3.608784 23 H 2.762908 3.311022 2.738283 2.277998 4.389238 6 7 8 9 10 6 H 0.000000 7 H 3.712245 0.000000 8 O 2.047842 2.069335 0.000000 9 O 3.237255 2.069304 2.324635 0.000000 10 C 3.403429 5.520865 4.191902 3.798775 0.000000 11 C 2.816560 5.521375 3.799240 4.192400 1.351471 12 C 2.367582 4.569585 2.689649 3.662509 2.395504 13 C 3.517708 4.412735 2.935747 3.493169 2.919527 14 C 4.067000 4.412379 3.492949 2.935194 2.537509 15 C 3.575278 4.567965 3.661014 2.687976 1.465201 16 H 4.118492 6.352365 5.136386 4.524859 1.083559 17 H 3.177477 6.353150 4.525597 5.137065 2.146847 18 H 2.538386 4.959901 2.922456 4.449389 3.365713 19 H 4.434370 5.422467 3.934118 4.563612 3.472833 20 H 5.087348 5.422359 4.563604 3.933459 2.990523 21 H 4.418792 4.958464 4.448213 2.920925 2.187371 22 H 4.389318 3.761307 3.356514 2.428155 3.436283 23 H 3.608153 3.761276 2.428145 3.356326 3.863698 11 12 13 14 15 11 C 0.000000 12 C 1.465009 0.000000 13 C 2.537622 1.519434 0.000000 14 C 2.919358 2.531212 1.541953 0.000000 15 C 2.395608 2.657960 2.531356 1.519613 0.000000 16 H 2.146874 3.412503 3.985686 3.459111 2.211424 17 H 1.083583 2.211279 3.459309 3.985548 3.412601 18 H 2.187370 1.093854 2.199544 3.507649 3.750397 19 H 2.991373 2.178139 1.105059 2.184283 3.296412 20 H 3.471851 3.295613 2.184270 1.105048 2.178227 21 H 3.365772 3.750559 3.507703 2.199489 1.093949 22 H 3.863960 3.272521 2.189738 1.110502 2.137417 23 H 3.436105 2.137243 1.110524 2.189749 3.272023 16 17 18 19 20 16 H 0.000000 17 H 2.541587 0.000000 18 H 4.304234 2.494163 0.000000 19 H 4.457711 3.744215 2.565049 0.000000 20 H 3.743197 4.456690 4.209957 2.302224 0.000000 21 H 2.494050 4.304267 4.841858 4.210372 2.564647 22 H 4.309234 4.943837 4.170414 2.905445 1.767902 23 H 4.943545 4.309189 2.491268 1.767898 2.906042 21 22 23 21 H 0.000000 22 H 2.491366 0.000000 23 H 4.170043 2.309887 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263364 1.1205795 1.0408542 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6092447151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517872197474E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.75D-08 Max=5.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.89D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005152496 0.000000411 -0.002721875 2 6 -0.044949187 0.017889792 0.034873870 3 6 -0.045022020 -0.017966671 0.034884996 4 1 -0.000075804 -0.000000011 -0.000148995 5 1 0.002268890 -0.003029236 -0.001169828 6 1 0.002282696 0.003032509 -0.001177354 7 1 -0.000441729 0.000000668 -0.000362745 8 8 -0.002831778 0.001906067 -0.002777117 9 8 -0.002835135 -0.001898837 -0.002780357 10 6 -0.002303916 -0.004856662 -0.005395954 11 6 -0.002317823 0.004877086 -0.005386372 12 6 0.054414825 0.013855920 -0.027207063 13 6 -0.000363174 0.000065976 0.000442712 14 6 -0.000361173 -0.000058864 0.000426578 15 6 0.054339233 -0.013824759 -0.027190177 16 1 -0.002368172 0.001008056 0.003347468 17 1 -0.002372944 -0.001007710 0.003347767 18 1 0.000689294 0.000601993 -0.000475470 19 1 -0.001161955 -0.000542613 -0.001667769 20 1 -0.001160487 0.000546854 -0.001670133 21 1 0.000677027 -0.000599713 -0.000468880 22 1 -0.000477953 -0.000215434 0.001637006 23 1 -0.000476220 0.000215178 0.001639693 ------------------------------------------------------------------- Cartesian Forces: Max 0.054414825 RMS 0.014829320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006233 at pt 45 Maximum DWI gradient std dev = 0.001907307 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.80399 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332043 -0.000820 0.372871 2 6 0 0.498744 0.756220 -0.894342 3 6 0 0.498701 -0.754778 -0.895844 4 1 0 2.197699 -0.001884 1.463055 5 1 0 0.451932 1.341998 -1.810757 6 1 0 0.450607 -1.339345 -1.812807 7 1 0 3.373648 -0.000732 0.022925 8 8 0 1.674949 -1.162050 -0.185107 9 8 0 1.675468 1.161687 -0.182868 10 6 0 -2.056212 0.675473 -0.701567 11 6 0 -2.057087 -0.673305 -0.702310 12 6 0 -0.979794 -1.324654 0.061839 13 6 0 -0.726168 -0.771988 1.457970 14 6 0 -0.725563 0.769903 1.458930 15 6 0 -0.977695 1.324585 0.063128 16 1 0 -2.705761 1.276500 -1.325934 17 1 0 -2.707339 -1.272743 -1.327510 18 1 0 -0.951011 -2.418583 0.018182 19 1 0 -1.464621 -1.154410 2.184700 20 1 0 -1.464385 1.151985 2.185449 21 1 0 -0.948542 2.418681 0.021452 22 1 0 0.260260 1.152575 1.797998 23 1 0 0.259673 -1.155852 1.795715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353704 0.000000 3 C 2.353558 1.510999 0.000000 4 H 1.098431 3.003080 3.002974 0.000000 5 H 3.179026 1.088643 2.288170 3.946082 0.000000 6 H 3.179409 2.288512 1.088509 3.946189 2.681344 7 H 1.098820 3.111178 3.110955 1.859256 3.701586 8 O 1.446226 2.359287 1.433379 2.082233 3.226262 9 O 1.446153 1.433624 2.359228 2.082231 2.044400 10 C 4.568213 2.563491 2.934441 4.820806 2.822294 11 C 4.568666 2.934739 2.564400 4.821081 3.403715 12 C 3.580159 2.725875 1.851449 3.716126 3.559141 13 C 3.335385 3.060915 2.653496 3.023588 4.067116 14 C 3.335040 2.652735 3.060791 3.023431 3.522022 15 C 3.578687 1.849232 2.724541 3.715164 2.357027 16 H 5.467810 3.275029 3.818330 5.784172 3.195367 17 H 5.468497 3.818808 3.276174 5.784612 4.129333 18 H 4.092655 3.607473 2.388589 4.224035 4.410809 19 H 4.362127 4.121384 3.674792 3.906620 5.086148 20 H 4.362025 3.673638 4.121143 3.906933 4.435993 21 H 4.091420 2.386858 3.606493 4.223291 2.545106 22 H 2.766512 2.731788 3.309326 2.280051 3.618802 23 H 2.766460 3.309015 2.731755 2.279968 4.391225 6 7 8 9 10 6 H 0.000000 7 H 3.702157 0.000000 8 O 2.044469 2.068216 0.000000 9 O 3.226786 2.068185 2.323739 0.000000 10 C 3.402718 5.519559 4.191036 3.798801 0.000000 11 C 2.822294 5.520073 3.799272 4.191537 1.348778 12 C 2.358085 4.550466 2.671158 3.645845 2.396241 13 C 3.522028 4.411653 2.935509 3.492750 2.920234 14 C 4.066518 4.411295 3.492529 2.934952 2.539152 15 C 3.557485 4.548876 3.644379 2.669517 1.472856 16 H 4.128238 6.356883 5.141851 4.529342 1.083042 17 H 3.195712 6.357680 4.530098 5.142534 2.147398 18 H 2.545940 4.954665 2.918196 4.444901 3.363434 19 H 4.436481 5.423384 3.933566 4.563972 3.468283 20 H 5.085270 5.423268 4.563958 3.932899 2.985328 21 H 4.409636 4.953271 4.443761 2.916711 2.188256 22 H 4.391334 3.764862 3.360289 2.434487 3.441148 23 H 3.618226 3.764828 2.434482 3.360097 3.866975 11 12 13 14 15 11 C 0.000000 12 C 1.472664 0.000000 13 C 2.539271 1.522809 0.000000 14 C 2.920062 2.530546 1.541892 0.000000 15 C 2.396361 2.649240 2.530706 1.522992 0.000000 16 H 2.147422 3.416266 3.983116 3.454459 2.217660 17 H 1.083065 2.217521 3.454663 3.982975 3.416381 18 H 2.188266 1.095178 2.198822 3.506141 3.743533 19 H 2.986186 2.184165 1.104398 2.185390 3.299027 20 H 3.467294 3.298224 2.185375 1.104389 2.184240 21 H 3.363493 3.743683 3.506195 2.198756 1.095277 22 H 3.867231 3.269349 2.189201 1.110519 2.138199 23 H 3.440982 2.138012 1.110542 2.189211 3.268869 16 17 18 19 20 16 H 0.000000 17 H 2.549244 0.000000 18 H 4.305744 2.491691 0.000000 19 H 4.446830 3.727462 2.560416 0.000000 20 H 3.726436 4.445798 4.208272 2.306394 0.000000 21 H 2.491555 4.305773 4.837266 4.208676 2.559980 22 H 4.309476 4.945464 4.169903 2.906361 1.767631 23 H 4.945182 4.309450 2.493967 1.767626 2.906953 21 22 23 21 H 0.000000 22 H 2.494061 0.000000 23 H 4.169542 2.308428 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316751 1.1246874 1.0437835 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8959443607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611855318816E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.97D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.49D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.26D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005587738 -0.000000485 -0.002845362 2 6 -0.044167493 0.016142613 0.035011155 3 6 -0.044271008 -0.016235122 0.035044931 4 1 -0.000095696 0.000000123 -0.000159257 5 1 0.001748416 -0.003011100 -0.000742286 6 1 0.001761391 0.003014146 -0.000747533 7 1 -0.000482016 0.000000492 -0.000388924 8 8 -0.003604267 0.001931327 -0.002820012 9 8 -0.003607101 -0.001925203 -0.002825186 10 6 -0.001131453 -0.003662826 -0.004600385 11 6 -0.001144904 0.003682426 -0.004591714 12 6 0.053621482 0.014063813 -0.027696028 13 6 -0.000012722 0.000129717 -0.000253633 14 6 -0.000012059 -0.000121074 -0.000268337 15 6 0.053504772 -0.014016150 -0.027654019 16 1 -0.002310493 0.001020586 0.003509695 17 1 -0.002315331 -0.001020563 0.003510648 18 1 0.000922270 0.000663444 -0.000571916 19 1 -0.001305372 -0.000571606 -0.001929585 20 1 -0.001303078 0.000576057 -0.001930838 21 1 0.000909693 -0.000660571 -0.000565267 22 1 -0.000559434 -0.000178859 0.001755038 23 1 -0.000557859 0.000178814 0.001758813 ------------------------------------------------------------------- Cartesian Forces: Max 0.053621482 RMS 0.014644768 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= -0.0010726493 Current lowest Hessian eigenvalue = 0.0006210914 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005347 at pt 67 Maximum DWI gradient std dev = 0.001580827 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.06171 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330207 -0.000820 0.371954 2 6 0 0.484932 0.761056 -0.883255 3 6 0 0.484851 -0.759646 -0.884743 4 1 0 2.197295 -0.001883 1.462438 5 1 0 0.457582 1.330877 -1.813091 6 1 0 0.456303 -1.328214 -1.815158 7 1 0 3.371752 -0.000731 0.021410 8 8 0 1.673999 -1.161591 -0.185779 9 8 0 1.674517 1.161230 -0.183541 10 6 0 -2.056390 0.674443 -0.702897 11 6 0 -2.057269 -0.672269 -0.703638 12 6 0 -0.962974 -1.320194 0.053045 13 6 0 -0.726122 -0.771938 1.457775 14 6 0 -0.725518 0.769856 1.458730 15 6 0 -0.960919 1.320143 0.054351 16 1 0 -2.714419 1.280420 -1.312490 17 1 0 -2.716016 -1.276665 -1.314061 18 1 0 -0.947115 -2.416047 0.015851 19 1 0 -1.469826 -1.156601 2.176983 20 1 0 -1.469580 1.154193 2.177730 21 1 0 -0.944694 2.416158 0.019146 22 1 0 0.258015 1.151992 1.804811 23 1 0 0.257433 -1.155269 1.802545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358187 0.000000 3 C 2.358059 1.520702 0.000000 4 H 1.098555 3.002756 3.002654 0.000000 5 H 3.170893 1.090889 2.287544 3.941059 0.000000 6 H 3.171270 2.287862 1.090760 3.941173 2.659092 7 H 1.098953 3.119691 3.119497 1.859009 3.692013 8 O 1.445360 2.365783 1.436727 2.082158 3.215621 9 O 1.445290 1.436960 2.365746 2.082156 2.040869 10 C 4.566565 2.549185 2.923625 4.820781 2.825507 11 C 4.567021 2.923947 2.550060 4.821060 3.401170 12 C 3.561951 2.702719 1.813797 3.702923 3.539579 13 C 3.333883 3.049122 2.637044 3.023140 4.064671 14 C 3.333538 2.636316 3.048973 3.022984 3.524101 15 C 3.560523 1.811676 2.701421 3.701997 2.345123 16 H 5.470574 3.269530 3.818399 5.785280 3.211657 17 H 5.471269 3.818895 3.270653 5.785727 4.137635 18 H 4.086682 3.599046 2.367543 4.219967 4.399732 19 H 4.362821 4.106524 3.654108 3.910463 5.081648 20 H 4.362712 3.652986 4.106254 3.910770 4.435293 21 H 4.085490 2.365908 3.598103 4.219254 2.549766 22 H 2.770565 2.725807 3.307494 2.282423 3.627815 23 H 2.770511 3.307201 2.725757 2.282331 4.392471 6 7 8 9 10 6 H 0.000000 7 H 3.692565 0.000000 8 O 2.040937 2.067097 0.000000 9 O 3.216139 2.067066 2.322822 0.000000 10 C 3.400204 5.517717 4.189778 3.798205 0.000000 11 C 2.825559 5.518235 3.798681 4.190280 1.346713 12 C 2.346188 4.531207 2.652512 3.629022 2.396995 13 C 3.524155 4.410269 2.934907 3.492009 2.920640 14 C 4.064104 4.409911 3.491788 2.934348 2.540267 15 C 3.537991 4.529662 3.627598 2.650919 1.480003 16 H 4.136560 6.360984 5.146952 4.533376 1.082504 17 H 3.212065 6.361793 4.534148 5.147639 2.148360 18 H 2.550599 4.948373 2.912826 4.439552 3.361282 19 H 4.435834 5.424335 3.932723 4.564133 3.462729 20 H 5.080800 5.424210 4.564112 3.932048 2.978678 21 H 4.398612 4.947025 4.438450 2.911390 2.188786 22 H 4.392598 3.768906 3.364540 2.441333 3.445740 23 H 3.627290 3.768870 2.441338 3.364347 3.870253 11 12 13 14 15 11 C 0.000000 12 C 1.479816 0.000000 13 C 2.540392 1.526418 0.000000 14 C 2.920466 2.529949 1.541794 0.000000 15 C 2.397131 2.640338 2.530125 1.526601 0.000000 16 H 2.148382 3.419860 3.979933 3.449067 2.223644 17 H 1.082524 2.223517 3.449276 3.979786 3.419989 18 H 2.188805 1.096599 2.197972 3.504423 3.736414 19 H 2.979537 2.189697 1.103776 2.186576 3.301335 20 H 3.461737 3.300534 2.186560 1.103768 2.189752 21 H 3.361342 3.736550 3.504480 2.197897 1.096700 22 H 3.870502 3.266681 2.188713 1.110467 2.139670 23 H 3.445589 2.139473 1.110491 2.188722 3.266225 16 17 18 19 20 16 H 0.000000 17 H 2.557086 0.000000 18 H 4.307171 2.489150 0.000000 19 H 4.434468 3.708746 2.555372 0.000000 20 H 3.707721 4.433428 4.206341 2.310794 0.000000 21 H 2.488992 4.307199 4.832206 4.206736 2.554906 22 H 4.309225 4.946776 4.169367 2.907498 1.767387 23 H 4.946506 4.309219 2.496552 1.767380 2.908083 21 22 23 21 H 0.000000 22 H 2.496642 0.000000 23 H 4.169017 2.307262 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374601 1.1290480 1.0468506 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2139136692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.703757589297E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.10D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=7.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005939400 -0.000001545 -0.002908619 2 6 -0.042293126 0.014221755 0.034310436 3 6 -0.042427296 -0.014329240 0.034368529 4 1 -0.000117326 0.000000284 -0.000166930 5 1 0.001233490 -0.002920316 -0.000370203 6 1 0.001244686 0.002922516 -0.000372665 7 1 -0.000516786 0.000000232 -0.000409413 8 8 -0.004359617 0.001907715 -0.002806891 9 8 -0.004360870 -0.001903590 -0.002814236 10 6 -0.000004214 -0.002724715 -0.003777442 11 6 -0.000014571 0.002743481 -0.003769685 12 6 0.051708589 0.013814684 -0.027354507 13 6 0.000293118 0.000178098 -0.000961141 14 6 0.000291641 -0.000167763 -0.000972702 15 6 0.051548369 -0.013749468 -0.027285062 16 1 -0.002203201 0.001009553 0.003615563 17 1 -0.002207765 -0.001009977 0.003617248 18 1 0.001125727 0.000692902 -0.000654204 19 1 -0.001422775 -0.000576789 -0.002152004 20 1 -0.001419572 0.000581225 -0.002151665 21 1 0.001112820 -0.000689232 -0.000647458 22 1 -0.000636606 -0.000130701 0.001829068 23 1 -0.000635313 0.000130891 0.001833984 ------------------------------------------------------------------- Cartesian Forces: Max 0.051708589 RMS 0.014138764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005090 at pt 29 Maximum DWI gradient std dev = 0.001388163 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 = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.31943 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328185 -0.000821 0.370984 2 6 0 0.471288 0.765452 -0.872040 3 6 0 0.471158 -0.764080 -0.873504 4 1 0 2.196784 -0.001882 1.461769 5 1 0 0.461517 1.319709 -1.814165 6 1 0 0.460278 -1.317041 -1.816238 7 1 0 3.369645 -0.000731 0.019756 8 8 0 1.672824 -1.161124 -0.186471 9 8 0 1.673342 1.160763 -0.184235 10 6 0 -2.056211 0.673646 -0.704011 11 6 0 -2.057092 -0.671466 -0.704749 12 6 0 -0.946207 -1.315691 0.044099 13 6 0 -0.725983 -0.771871 1.457339 14 6 0 -0.725380 0.769793 1.458291 15 6 0 -0.944212 1.315665 0.045433 16 1 0 -2.722969 1.284438 -1.298133 17 1 0 -2.724582 -1.280685 -1.299697 18 1 0 -0.942313 -2.413340 0.013124 19 1 0 -1.475683 -1.158867 2.168135 20 1 0 -1.475421 1.156476 2.168887 21 1 0 -0.939943 2.413467 0.016447 22 1 0 0.255380 1.151592 1.812143 23 1 0 0.254802 -1.154867 1.809898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362276 0.000000 3 C 2.362174 1.529533 0.000000 4 H 1.098671 3.002132 3.002038 0.000000 5 H 3.162772 1.093113 2.286288 3.935670 0.000000 6 H 3.163140 2.286571 1.092991 3.935788 2.636751 7 H 1.099090 3.127748 3.127593 1.858764 3.682938 8 O 1.444492 2.371790 1.440020 2.082083 3.204869 9 O 1.444425 1.440236 2.371783 2.082081 2.037266 10 C 4.564366 2.534741 2.912624 4.820259 2.826445 11 C 4.564824 2.912975 2.535568 4.820539 3.396906 12 C 3.543639 2.679507 1.776287 3.689752 3.518546 13 C 3.332060 3.036910 2.620312 3.022494 4.060493 14 C 3.331717 2.619632 3.036731 3.022339 3.524216 15 C 3.542273 1.774297 2.678256 3.688874 2.331136 16 H 5.472842 3.264074 3.818270 5.785814 3.226218 17 H 5.473544 3.818790 3.265161 5.786266 4.144630 18 H 4.079763 3.589777 2.346075 4.215166 4.386955 19 H 4.363511 4.091009 3.632852 3.914662 5.074918 20 H 4.363394 3.631778 4.090703 3.914959 4.432051 21 H 4.078620 2.344555 3.588875 4.214489 2.551772 22 H 2.775160 2.720396 3.305912 2.285238 3.636051 23 H 2.775105 3.305644 2.720326 2.285139 4.393187 6 7 8 9 10 6 H 0.000000 7 H 3.683471 0.000000 8 O 2.037331 2.065973 0.000000 9 O 3.205381 2.065944 2.321888 0.000000 10 C 3.395967 5.515299 4.188069 3.796974 0.000000 11 C 2.826539 5.515819 3.797453 4.188571 1.345112 12 C 2.332178 4.511794 2.633700 3.612062 2.397757 13 C 3.524305 4.408567 2.933922 3.490931 2.920695 14 C 4.059950 4.408210 3.490711 2.933362 2.540847 15 C 3.517036 4.510312 3.610698 2.632172 1.486740 16 H 4.143571 6.364623 5.151656 4.536916 1.081950 17 H 3.226681 6.365441 4.537703 5.152345 2.149645 18 H 2.552586 4.941022 2.906341 4.433374 3.359246 19 H 4.432627 5.425311 3.931573 4.564064 3.456058 20 H 5.074094 5.425178 4.564036 3.930892 2.970519 21 H 4.385891 4.939728 4.432316 2.904961 2.189084 22 H 4.393321 3.773479 3.369311 2.448719 3.450059 23 H 3.635572 3.773444 2.448737 3.369119 3.873497 11 12 13 14 15 11 C 0.000000 12 C 1.486561 0.000000 13 C 2.540975 1.530191 0.000000 14 C 2.920518 2.529416 1.541665 0.000000 15 C 2.397908 2.631357 2.529607 1.530370 0.000000 16 H 2.149665 3.423323 3.976052 3.442832 2.229377 17 H 1.081968 2.229267 3.443042 3.975898 3.423467 18 H 2.189109 1.098093 2.197037 3.502556 3.729145 19 H 2.971373 2.194644 1.103198 2.187821 3.303276 20 H 3.455068 3.302484 2.187804 1.103192 2.194671 21 H 3.359309 3.729266 3.502618 2.196956 1.098193 22 H 3.873733 3.264547 2.188303 1.110347 2.141776 23 H 3.449924 2.141572 1.110371 2.188310 3.264123 16 17 18 19 20 16 H 0.000000 17 H 2.565124 0.000000 18 H 4.308561 2.486542 0.000000 19 H 4.420461 3.687878 2.549952 0.000000 20 H 3.686865 4.419415 4.204177 2.315344 0.000000 21 H 2.486364 4.308588 4.826809 4.204563 2.549463 22 H 4.308367 4.947695 4.168893 2.908870 1.767191 23 H 4.947442 4.308380 2.499047 1.767181 2.909442 21 22 23 21 H 0.000000 22 H 2.499130 0.000000 23 H 4.168560 2.306460 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436688 1.1336692 1.0500590 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5628902916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.791644506226E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.09D-06 Max=8.47D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=6.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006201675 -0.000002837 -0.002914523 2 6 -0.039357596 0.012172389 0.032754151 3 6 -0.039520104 -0.012293159 0.032836620 4 1 -0.000140173 0.000000466 -0.000171964 5 1 0.000759791 -0.002771594 -0.000072873 6 1 0.000768532 0.002772370 -0.000072318 7 1 -0.000545204 -0.000000109 -0.000423956 8 8 -0.005058585 0.001833835 -0.002738343 9 8 -0.005057297 -0.001832660 -0.002748127 10 6 0.001043597 -0.001997357 -0.002943868 11 6 0.001038992 0.002015372 -0.002937220 12 6 0.048696205 0.013093257 -0.026180650 13 6 0.000531978 0.000209431 -0.001636682 14 6 0.000527531 -0.000197225 -0.001643441 15 6 0.048492884 -0.013010392 -0.026083445 16 1 -0.002054381 0.000976568 0.003663175 17 1 -0.002058272 -0.000977581 0.003665633 18 1 0.001288197 0.000686712 -0.000716914 19 1 -0.001510112 -0.000557899 -0.002325245 20 1 -0.001505953 0.000562082 -0.002322833 21 1 0.001274916 -0.000682098 -0.000710022 22 1 -0.000707079 -0.000074857 0.001858396 23 1 -0.000706191 0.000075287 0.001864450 ------------------------------------------------------------------- Cartesian Forces: Max 0.048696205 RMS 0.013312011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005223 at pt 29 Maximum DWI gradient std dev = 0.001308183 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 = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.57715 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325939 -0.000822 0.369952 2 6 0 0.457885 0.769418 -0.860722 3 6 0 0.457693 -0.768091 -0.862153 4 1 0 2.196136 -0.001879 1.461035 5 1 0 0.463855 1.308449 -1.814202 6 1 0 0.462647 -1.305782 -1.816267 7 1 0 3.367279 -0.000732 0.017934 8 8 0 1.671387 -1.160650 -0.187187 9 8 0 1.671906 1.160288 -0.184955 10 6 0 -2.055660 0.673022 -0.704905 11 6 0 -2.056541 -0.670836 -0.705640 12 6 0 -0.929489 -1.311203 0.035067 13 6 0 -0.725763 -0.771792 1.456640 14 6 0 -0.725162 0.769718 1.457590 15 6 0 -0.927575 1.311209 0.036440 16 1 0 -2.731442 1.288571 -1.282669 17 1 0 -2.733070 -1.284824 -1.284221 18 1 0 -0.936573 -2.410534 0.009983 19 1 0 -1.482277 -1.161170 2.158036 20 1 0 -1.481996 1.158796 2.158804 21 1 0 -0.934261 2.410683 0.013335 22 1 0 0.252278 1.151412 1.820040 23 1 0 0.251704 -1.154685 1.817823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365894 0.000000 3 C 2.365825 1.537510 0.000000 4 H 1.098778 3.001162 3.001078 0.000000 5 H 3.154691 1.095314 2.284394 3.930004 0.000000 6 H 3.155049 2.284632 1.095203 3.930122 2.614232 7 H 1.099229 3.135242 3.135137 1.858526 3.674309 8 O 1.443621 2.377267 1.443168 2.082005 3.194019 9 O 1.443557 1.443360 2.377301 2.082002 2.033663 10 C 4.561556 2.520214 2.901461 4.819186 2.825290 11 C 4.562012 2.901848 2.520978 4.819466 3.390999 12 C 3.525204 2.656356 1.739037 3.676581 3.496252 13 C 3.329891 3.024321 2.603340 3.021635 4.054750 14 C 3.329551 2.602724 3.024105 3.021483 3.522586 15 C 3.523920 1.737221 2.655170 3.675764 2.315375 16 H 5.474559 3.258736 3.818019 5.785689 3.239266 17 H 5.475265 3.818567 3.259773 5.786142 4.150455 18 H 4.071888 3.579767 2.324266 4.209636 4.372606 19 H 4.364191 4.074838 3.611030 3.919246 5.066076 20 H 4.364066 3.610026 4.074490 3.919528 4.426455 21 H 4.070803 2.322886 3.578913 4.208999 2.551380 22 H 2.780372 2.715636 3.304671 2.288569 3.643781 23 H 2.780321 3.304435 2.715540 2.288466 4.393591 6 7 8 9 10 6 H 0.000000 7 H 3.674825 0.000000 8 O 2.033720 2.064833 0.000000 9 O 3.194525 2.064806 2.320939 0.000000 10 C 3.390083 5.512233 4.185841 3.795066 0.000000 11 C 2.825413 5.512751 3.795545 4.186341 1.343858 12 C 2.316357 4.492198 2.614693 3.594987 2.398534 13 C 3.522695 4.406518 2.932525 3.489496 2.920340 14 C 4.054224 4.406164 3.489278 2.931968 2.540858 15 C 3.494837 4.490802 3.593702 2.613253 1.493135 16 H 4.149409 6.367752 5.155935 4.539923 1.081385 17 H 3.239771 6.368576 4.540721 5.156624 2.151198 18 H 2.552152 4.932580 2.898714 4.426390 3.357341 19 H 4.427045 5.426311 3.930098 4.563732 3.448110 20 H 5.065271 5.426168 4.563697 3.929415 2.960725 21 H 4.371602 4.931348 4.425385 2.897398 2.189262 22 H 4.393721 3.778658 3.374679 2.456710 3.454096 23 H 3.643342 3.778627 2.456747 3.374492 3.876673 11 12 13 14 15 11 C 0.000000 12 C 1.492971 0.000000 13 C 2.540987 1.534059 0.000000 14 C 2.920160 2.528943 1.541511 0.000000 15 C 2.398698 2.622413 2.529148 1.534226 0.000000 16 H 2.151215 3.426702 3.971354 3.435606 2.234837 17 H 1.081401 2.234753 3.435811 3.971192 3.426856 18 H 2.189291 1.099640 2.196072 3.500609 3.721848 19 H 2.961562 2.198882 1.102672 2.189104 3.304773 20 H 3.447129 3.304000 2.189085 1.102669 2.198873 21 H 3.357409 3.721952 3.500678 2.195987 1.099737 22 H 3.876893 3.263001 2.187999 1.110157 2.144485 23 H 3.453980 2.144279 1.110181 2.188005 3.262615 16 17 18 19 20 16 H 0.000000 17 H 2.573396 0.000000 18 H 4.309974 2.483865 0.000000 19 H 4.404554 3.664548 2.544177 0.000000 20 H 3.663563 4.403508 4.201789 2.319966 0.000000 21 H 2.483671 4.310004 4.821218 4.202166 2.543672 22 H 4.306762 4.948129 4.168589 2.910491 1.767066 23 H 4.947900 4.306795 2.501488 1.767053 2.911044 21 22 23 21 H 0.000000 22 H 2.501563 0.000000 23 H 4.168278 2.306099 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502829 1.1385697 1.0534178 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9432199135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873531261739E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.29D-09 Max=4.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006360894 -0.000004448 -0.002861963 2 6 -0.035345462 0.010005017 0.030286731 3 6 -0.035530383 -0.010135735 0.030391092 4 1 -0.000163809 0.000000660 -0.000174093 5 1 0.000352658 -0.002574181 0.000139374 6 1 0.000358595 0.002573067 0.000142886 7 1 -0.000565654 -0.000000527 -0.000431554 8 8 -0.005656872 0.001704698 -0.002610503 9 8 -0.005652289 -0.001707480 -0.002623049 10 6 0.001984711 -0.001432051 -0.002101939 11 6 0.001988457 0.001449451 -0.002096808 12 6 0.044543226 0.011874844 -0.024156161 13 6 0.000682665 0.000221464 -0.002240606 14 6 0.000674443 -0.000207183 -0.002241069 15 6 0.044301458 -0.011775794 -0.024033776 16 1 -0.001868819 0.000920863 0.003645863 17 1 -0.001871581 -0.000922614 0.003649089 18 1 0.001399975 0.000641924 -0.000754737 19 1 -0.001562765 -0.000514145 -0.002437970 20 1 -0.001557660 0.000517834 -0.002433036 21 1 0.001386305 -0.000636329 -0.000747675 22 1 -0.000768336 -0.000014949 0.001841392 23 1 -0.000767969 0.000015613 0.001848509 ------------------------------------------------------------------- Cartesian Forces: Max 0.044543226 RMS 0.012150928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005560 at pt 19 Maximum DWI gradient std dev = 0.001351243 at pt 36 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 = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.83488 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.323409 -0.000824 0.368840 2 6 0 0.444820 0.772939 -0.849337 3 6 0 0.444551 -0.771665 -0.850723 4 1 0 2.195304 -0.001876 1.460219 5 1 0 0.464719 1.296986 -1.813428 6 1 0 0.463532 -1.294330 -1.815473 7 1 0 3.364583 -0.000736 0.015897 8 8 0 1.669636 -1.160172 -0.187934 9 8 0 1.670157 1.159809 -0.185706 10 6 0 -2.054699 0.672531 -0.705557 11 6 0 -2.055577 -0.670337 -0.706291 12 6 0 -0.912822 -1.306808 0.026018 13 6 0 -0.725481 -0.771704 1.455644 14 6 0 -0.724884 0.769636 1.456596 15 6 0 -0.911010 1.306856 0.027443 16 1 0 -2.739904 1.292850 -1.265786 17 1 0 -2.741542 -1.289112 -1.267321 18 1 0 -0.929817 -2.407719 0.006390 19 1 0 -1.489764 -1.163462 2.146488 20 1 0 -1.489456 1.161103 2.147285 21 1 0 -0.927570 2.407897 0.009776 22 1 0 0.248587 1.151503 1.828611 23 1 0 0.248013 -1.154772 1.826430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.368916 0.000000 3 C 2.368890 1.544605 0.000000 4 H 1.098873 2.999764 2.999694 0.000000 5 H 3.146639 1.097494 2.281782 3.924122 0.000000 6 H 3.146986 2.281966 1.097397 3.924236 2.591317 7 H 1.099369 3.142008 3.141965 1.858301 3.666023 8 O 1.442742 2.382131 1.446050 2.081919 3.183031 9 O 1.442681 1.446211 2.382215 2.081912 2.030118 10 C 4.558023 2.505664 2.890161 4.817461 2.822196 11 C 4.558473 2.890587 2.506346 4.817738 3.383490 12 C 3.506610 2.633398 1.702209 3.663363 3.472884 13 C 3.327331 3.011389 2.586175 3.020536 4.047578 14 C 3.326998 2.585642 3.011131 3.020387 3.519419 15 C 3.505431 1.700613 2.632294 3.662623 2.298159 16 H 5.475649 3.253645 3.817755 5.784781 3.251083 17 H 5.476353 3.818334 3.254612 5.785231 4.155268 18 H 4.063003 3.569101 2.302216 4.203341 4.356754 19 H 4.364865 4.057984 3.588642 3.924279 5.055170 20 H 4.364732 3.587735 4.057590 3.924543 4.418655 21 H 4.061986 2.301003 3.568304 4.202753 2.548856 22 H 2.786338 2.711683 3.303908 2.292532 3.651346 23 H 2.786294 3.303715 2.711558 2.292427 4.393933 6 7 8 9 10 6 H 0.000000 7 H 3.666524 0.000000 8 O 2.030165 2.063657 0.000000 9 O 3.183533 2.063634 2.319982 0.000000 10 C 3.382593 5.508394 4.182990 3.792392 0.000000 11 C 2.822332 5.508907 3.792868 4.183484 1.342868 12 C 2.299042 4.472373 2.595452 3.577821 2.399347 13 C 3.519530 4.404076 2.930672 3.487671 2.919490 14 C 4.047063 4.403729 3.487458 2.930121 2.540225 15 C 3.471581 4.471087 3.576639 2.594124 1.499228 16 H 4.154233 6.370309 5.159760 4.542347 1.080813 17 H 3.251615 6.371132 4.543149 5.160445 2.152992 18 H 2.549556 4.922959 2.889860 4.418599 3.355617 19 H 4.419233 5.427341 3.928275 4.563093 3.438631 20 H 5.054381 5.427189 4.563051 3.927595 2.949053 21 H 4.355821 4.921801 4.417656 2.888620 2.189433 22 H 4.394046 3.784576 3.380780 2.465442 3.457824 23 H 3.650942 3.784553 2.465503 3.380602 3.879752 11 12 13 14 15 11 C 0.000000 12 C 1.499086 0.000000 13 C 2.540353 1.537941 0.000000 14 C 2.919306 2.528535 1.541340 0.000000 15 C 2.399520 2.613665 2.528752 1.538091 0.000000 16 H 2.153007 3.430044 3.965660 3.427159 2.239976 17 H 1.080826 2.239923 3.427353 3.965486 3.430207 18 H 2.189462 1.101217 2.195139 3.498668 3.714682 19 H 2.949859 2.202227 1.102211 2.190402 3.305719 20 H 3.437669 3.304976 2.190381 1.102211 2.202175 21 H 3.355693 3.714769 3.498747 2.195055 1.101307 22 H 3.879948 3.262131 2.187838 1.109893 2.147790 23 H 3.457728 2.147589 1.109916 2.187842 3.261794 16 17 18 19 20 16 H 0.000000 17 H 2.581963 0.000000 18 H 4.311502 2.481122 0.000000 19 H 4.386334 3.638245 2.538058 0.000000 20 H 3.637311 4.385295 4.199181 2.324566 0.000000 21 H 2.480915 4.311536 4.815617 4.199548 2.537549 22 H 4.304224 4.947956 4.168595 2.912382 1.767042 23 H 4.947757 4.304275 2.503938 1.767026 2.912907 21 22 23 21 H 0.000000 22 H 2.504003 0.000000 23 H 4.168314 2.306276 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9572920 1.1437865 1.0569446 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3562414964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947316899358E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.80D-09 Max=3.58D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006391176 -0.000006441 -0.002744080 2 6 -0.030223277 0.007720452 0.026827635 3 6 -0.030419215 -0.007855268 0.026947532 4 1 -0.000187806 0.000000848 -0.000172673 5 1 0.000030674 -0.002331014 0.000261404 6 1 0.000033834 0.002327730 0.000267471 7 1 -0.000575313 -0.000001008 -0.000430131 8 8 -0.006098501 0.001510615 -0.002414398 9 8 -0.006090196 -0.001518410 -0.002430076 10 6 0.002788505 -0.000986048 -0.001244654 11 6 0.002802974 0.001002977 -0.001241636 12 6 0.039178862 0.010131981 -0.021257368 13 6 0.000720397 0.000210342 -0.002731812 14 6 0.000707748 -0.000193767 -0.002724824 15 6 0.038909578 -0.010020657 -0.021116529 16 1 -0.001648559 0.000838837 0.003551028 17 1 -0.001649686 -0.000841471 0.003554933 18 1 0.001451262 0.000556228 -0.000761916 19 1 -0.001574259 -0.000443708 -0.002474996 20 1 -0.001568298 0.000446687 -0.002467190 21 1 0.001437295 -0.000549786 -0.000754730 22 1 -0.000817291 0.000045387 0.001774501 23 1 -0.000817551 -0.000044506 0.001782507 ------------------------------------------------------------------- Cartesian Forces: Max 0.039178862 RMS 0.010636458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001562950 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.09259 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320493 -0.000828 0.367621 2 6 0 0.432251 0.775958 -0.837946 3 6 0 0.431892 -0.774746 -0.839275 4 1 0 2.194204 -0.001871 1.459292 5 1 0 0.464222 1.285128 -1.812095 6 1 0 0.463045 -1.282496 -1.814103 7 1 0 3.361437 -0.000743 0.013569 8 8 0 1.667487 -1.159698 -0.188719 9 8 0 1.668011 1.159331 -0.186497 10 6 0 -2.053247 0.672144 -0.705910 11 6 0 -2.054116 -0.669943 -0.706644 12 6 0 -0.896210 -1.302625 0.017036 13 6 0 -0.725168 -0.771611 1.454292 14 6 0 -0.724578 0.769552 1.455249 15 6 0 -0.894525 1.302727 0.018529 16 1 0 -2.748472 1.297314 -1.246971 17 1 0 -2.750112 -1.293594 -1.248484 18 1 0 -0.921876 -2.405023 0.002275 19 1 0 -1.498422 -1.165667 2.133146 20 1 0 -1.498079 1.163322 2.133994 21 1 0 -0.919707 2.405238 0.005701 22 1 0 0.244091 1.151939 1.838061 23 1 0 0.243515 -1.155203 1.835927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371128 0.000000 3 C 2.371152 1.550705 0.000000 4 H 1.098953 2.997800 2.997748 0.000000 5 H 3.138564 1.099655 2.278268 3.918058 0.000000 6 H 3.138902 2.278390 1.099577 3.918166 2.567624 7 H 1.099507 3.147773 3.147802 1.858104 3.657918 8 O 1.441843 2.386225 1.448484 2.081811 3.171808 9 O 1.441786 1.448608 2.386370 2.081800 2.026697 10 C 4.553567 2.491167 2.878749 4.814898 2.817276 11 C 4.554005 2.879217 2.491748 4.815165 3.374367 12 C 3.487803 2.610807 1.666068 3.650031 3.448617 13 C 3.324307 2.998157 2.568900 3.019149 4.039073 14 C 3.323986 2.568471 2.997853 3.019006 3.514912 15 C 3.486756 1.664743 2.609809 3.649387 2.279844 16 H 5.475993 3.249017 3.817639 5.782888 3.262042 17 H 5.476685 3.818248 3.249893 5.783326 4.159255 18 H 4.052973 3.557847 2.280065 4.196188 4.339403 19 H 4.365552 4.040396 3.565700 3.929884 5.042152 20 H 4.365411 3.564920 4.039954 3.930120 4.408750 21 H 4.052041 2.279053 3.557120 4.195657 2.544462 22 H 2.793298 2.708834 3.303863 2.297320 3.659213 23 H 2.793268 3.303726 2.708678 2.297219 4.394541 6 7 8 9 10 6 H 0.000000 7 H 3.658408 0.000000 8 O 2.026729 2.062417 0.000000 9 O 3.172311 2.062399 2.319030 0.000000 10 C 3.373490 5.503566 4.179353 3.788787 0.000000 11 C 2.817407 5.504066 3.789252 4.179835 1.342088 12 C 2.280581 4.452243 2.575909 3.560602 2.400229 13 C 3.515005 4.401166 2.928292 3.485403 2.917996 14 C 4.038565 4.400831 3.485199 2.927754 2.538791 15 C 3.447450 4.451098 3.559550 2.574722 1.505019 16 H 4.158233 6.372198 5.163090 4.544114 1.080242 17 H 3.262580 6.373011 4.544910 5.163765 2.155025 18 H 2.545054 4.911971 2.879603 4.409962 3.354174 19 H 4.409283 5.428433 3.926076 4.562089 3.427189 20 H 5.041379 5.428272 4.562042 3.925407 2.935051 21 H 4.338555 4.910906 4.409097 2.878456 2.189730 22 H 4.394623 3.791476 3.387854 2.475164 3.461179 23 H 3.658840 3.791465 2.475259 3.387692 3.882686 11 12 13 14 15 11 C 0.000000 12 C 1.504906 0.000000 13 C 2.538914 1.541732 0.000000 14 C 2.917807 2.528208 1.541164 0.000000 15 C 2.400407 2.605353 2.528434 1.541857 0.000000 16 H 2.155037 3.433405 3.958666 3.417115 2.244691 17 H 1.080251 2.244677 3.417289 3.958476 3.433570 18 H 2.189756 1.102795 2.194329 3.496854 3.707886 19 H 2.935804 2.204391 1.101837 2.191678 3.305944 20 H 3.426261 3.305247 2.191656 1.101840 2.204292 21 H 3.354259 3.707955 3.496946 2.194250 1.102873 22 H 3.882851 3.262101 2.187873 1.109543 2.151716 23 H 3.461105 2.151528 1.109565 2.187876 3.261823 16 17 18 19 20 16 H 0.000000 17 H 2.590909 0.000000 18 H 4.313278 2.478329 0.000000 19 H 4.365100 3.608118 2.531604 0.000000 20 H 3.607265 4.364079 4.196346 2.328990 0.000000 21 H 2.478117 4.313318 4.810262 4.196701 2.531106 22 H 4.300465 4.946983 4.169120 2.914571 1.767162 23 H 4.946826 4.300528 2.506485 1.767142 2.915056 21 22 23 21 H 0.000000 22 H 2.506537 0.000000 23 H 4.168879 2.307143 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9646932 1.1493862 1.0606712 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8047296539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101078459827 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.03D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006246362 -0.000008824 -0.002545051 2 6 -0.023984052 0.005338122 0.022288722 3 6 -0.024172070 -0.005467596 0.022412362 4 1 -0.000211508 0.000000997 -0.000166406 5 1 -0.000191315 -0.002037432 0.000291635 6 1 -0.000190459 0.002032004 0.000299421 7 1 -0.000569358 -0.000001522 -0.000415828 8 8 -0.006304004 0.001235277 -0.002134078 9 8 -0.006292106 -0.001249161 -0.002153266 10 6 0.003410209 -0.000624625 -0.000358204 11 6 0.003437235 0.000641141 -0.000358062 12 6 0.032542580 0.007850247 -0.017478931 13 6 0.000611559 0.000169664 -0.003060617 14 6 0.000594227 -0.000150613 -0.003045661 15 6 0.032265466 -0.007734157 -0.017332008 16 1 -0.001392819 0.000723028 0.003357305 17 1 -0.001391793 -0.000726646 0.003361660 18 1 0.001430123 0.000428682 -0.000731465 19 1 -0.001534141 -0.000343443 -0.002414015 20 1 -0.001527557 0.000345559 -0.002403223 21 1 0.001416160 -0.000421777 -0.000724344 22 1 -0.000849521 0.000101781 0.001650745 23 1 -0.000850492 -0.000100706 0.001659310 ------------------------------------------------------------------- Cartesian Forces: Max 0.032542580 RMS 0.008756792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006467 at pt 19 Maximum DWI gradient std dev = 0.002056616 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.35027 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317012 -0.000833 0.366247 2 6 0 0.420470 0.778348 -0.826691 3 6 0 0.420011 -0.777206 -0.827951 4 1 0 2.192673 -0.001864 1.458204 5 1 0 0.462467 1.272574 -1.810529 6 1 0 0.461290 -1.269985 -1.812482 7 1 0 3.357635 -0.000755 0.010830 8 8 0 1.664792 -1.159250 -0.189553 9 8 0 1.665322 1.158875 -0.187340 10 6 0 -2.051142 0.671850 -0.705820 11 6 0 -2.051991 -0.669640 -0.706554 12 6 0 -0.879681 -1.298872 0.008250 13 6 0 -0.724896 -0.771529 1.452477 14 6 0 -0.724317 0.769482 1.453445 15 6 0 -0.878152 1.299040 0.009826 16 1 0 -2.757348 1.301997 -1.225347 17 1 0 -2.758973 -1.298305 -1.226831 18 1 0 -0.912423 -2.402660 -0.002487 19 1 0 -1.508769 -1.167633 2.117423 20 1 0 -1.508379 1.165298 2.118352 21 1 0 -0.910348 2.402923 0.000986 22 1 0 0.238388 1.152852 1.848779 23 1 0 0.237804 -1.156109 1.846704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.372150 0.000000 3 C 2.372230 1.555554 0.000000 4 H 1.099013 2.995026 2.994994 0.000000 5 H 3.130377 1.101798 2.273512 3.911830 0.000000 6 H 3.130704 2.273569 1.101742 3.911931 2.542560 7 H 1.099644 3.152044 3.152153 1.857963 3.649755 8 O 1.440914 2.389260 1.450168 2.081659 3.160208 9 O 1.440862 1.450250 2.389475 2.081641 2.023494 10 C 4.547813 2.476857 2.867277 4.811118 2.810602 11 C 4.548230 2.867781 2.477318 4.811370 3.363547 12 C 3.468705 2.588892 1.631125 3.636476 3.423690 13 C 3.320703 2.984726 2.551705 3.017388 4.029317 14 C 3.320402 2.551400 2.984376 3.017255 3.509285 15 C 3.467821 1.630123 2.588029 3.635948 2.260896 16 H 5.475369 3.245252 3.817934 5.779637 3.272691 17 H 5.476035 3.818567 3.246011 5.780050 4.162666 18 H 4.041533 3.546087 2.258069 4.187967 4.320495 19 H 4.366308 4.022016 3.542296 3.936276 5.026847 20 H 4.366159 3.541676 4.021531 3.936477 4.396799 21 H 4.040707 2.257293 3.545449 4.187508 2.538483 22 H 2.801708 2.707683 3.304995 2.303291 3.668116 23 H 2.801699 3.304925 2.707498 2.303200 4.395944 6 7 8 9 10 6 H 0.000000 7 H 3.650237 0.000000 8 O 2.023506 2.061064 0.000000 9 O 3.160718 2.061053 2.318126 0.000000 10 C 3.362698 5.497350 4.174640 3.783929 0.000000 11 C 2.810707 5.497827 3.784373 4.175101 1.341490 12 C 2.261438 4.431700 2.555966 3.543419 2.401242 13 C 3.509338 4.397670 2.925269 3.482614 2.915565 14 C 4.028817 4.397356 3.482426 2.924753 2.536222 15 C 3.422688 4.430729 3.542528 2.554952 1.510437 16 H 4.161664 6.373250 5.165842 4.545101 1.079685 17 H 3.273207 6.374036 4.545875 5.166494 2.157310 18 H 2.538921 4.899258 2.867595 4.400395 3.353203 19 H 4.397245 5.429662 3.923481 4.560639 3.413000 20 H 5.026097 5.429495 4.560588 3.922835 2.917882 21 H 4.319758 4.898310 4.399627 2.866565 2.190342 22 H 4.395981 3.799811 3.396357 2.486354 3.463998 23 H 3.667772 3.799819 2.486493 3.396218 3.885368 11 12 13 14 15 11 C 0.000000 12 C 1.510361 0.000000 13 C 2.536332 1.545264 0.000000 14 C 2.915371 2.528006 1.541011 0.000000 15 C 2.401416 2.597913 2.528238 1.545359 0.000000 16 H 2.157319 3.436847 3.949825 3.404808 2.248786 17 H 1.079690 2.248814 3.404946 3.949614 3.437005 18 H 2.190362 1.104326 2.193782 3.495370 3.701879 19 H 2.918550 2.204901 1.101594 2.192862 3.305165 20 H 3.412127 3.304532 2.192837 1.101601 2.204758 21 H 3.353297 3.701929 3.495477 2.193713 1.104388 22 H 3.885491 3.263216 2.188199 1.109082 2.156335 23 H 3.463949 2.156169 1.109102 2.188203 3.263010 16 17 18 19 20 16 H 0.000000 17 H 2.600303 0.000000 18 H 4.315509 2.475554 0.000000 19 H 4.339601 3.572691 2.524865 0.000000 20 H 3.571966 4.338615 4.193263 2.332931 0.000000 21 H 2.475346 4.315557 4.805585 4.193600 2.524400 22 H 4.294989 4.944868 4.170518 2.917084 1.767489 23 H 4.944767 4.295056 2.509267 1.767467 2.917513 21 22 23 21 H 0.000000 22 H 2.509304 0.000000 23 H 4.170328 2.308963 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9724780 1.1554877 1.0646498 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2931896521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106171495904 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005843860 -0.000011430 -0.002233762 2 6 -0.016742845 0.002946109 0.016614708 3 6 -0.016895334 -0.003056295 0.016723650 4 1 -0.000233308 0.000001044 -0.000152794 5 1 -0.000299564 -0.001678703 0.000233042 6 1 -0.000299997 0.001671709 0.000241134 7 1 -0.000539203 -0.000001999 -0.000381322 8 8 -0.006146734 0.000853591 -0.001742807 9 8 -0.006132315 -0.000874598 -0.001765810 10 6 0.003772347 -0.000320864 0.000574869 11 6 0.003812508 0.000336710 0.000571262 12 6 0.024665720 0.005069109 -0.012890961 13 6 0.000307343 0.000090111 -0.003155886 14 6 0.000285979 -0.000068582 -0.003133661 15 6 0.024411248 -0.004960504 -0.012757054 16 1 -0.001096927 0.000560340 0.003028804 17 1 -0.001093314 -0.000564897 0.003033145 18 1 0.001319791 0.000262388 -0.000654085 19 1 -0.001423842 -0.000209397 -0.002220494 20 1 -0.001417133 0.000210658 -0.002207128 21 1 0.001306507 -0.000255752 -0.000647455 22 1 -0.000857673 0.000147411 0.001457032 23 1 -0.000859394 -0.000146160 0.001465573 ------------------------------------------------------------------- Cartesian Forces: Max 0.024665720 RMS 0.006535085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006685 at pt 19 Maximum DWI gradient std dev = 0.003130227 at pt 73 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 = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 3.60786 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312630 -0.000844 0.364648 2 6 0 0.410115 0.779849 -0.815996 3 6 0 0.409557 -0.778783 -0.817181 4 1 0 2.190347 -0.001854 1.456870 5 1 0 0.459598 1.258930 -1.809292 6 1 0 0.458417 -1.256409 -1.811175 7 1 0 3.352798 -0.000776 0.007493 8 8 0 1.661288 -1.158899 -0.190434 9 8 0 1.661827 1.158510 -0.188236 10 6 0 -2.048047 0.671657 -0.704898 11 6 0 -2.048859 -0.669435 -0.705637 12 6 0 -0.863344 -1.296014 -0.000087 13 6 0 -0.724869 -0.771493 1.449989 14 6 0 -0.724308 0.769464 1.450978 15 6 0 -0.862000 1.296261 0.001585 16 1 0 -2.766878 1.306830 -1.199344 17 1 0 -2.768458 -1.303184 -1.200792 18 1 0 -0.900820 -2.401071 -0.008110 19 1 0 -1.521837 -1.168968 2.098315 20 1 0 -1.521380 1.166640 2.099374 21 1 0 -0.898864 2.401393 -0.004578 22 1 0 0.230634 1.154504 1.861502 23 1 0 0.230034 -1.157750 1.859507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371279 0.000000 3 C 2.371412 1.558633 0.000000 4 H 1.099047 2.991021 2.991010 0.000000 5 H 3.121982 1.103904 2.266950 3.905494 0.000000 6 H 3.122300 2.266950 1.103874 3.905587 2.515340 7 H 1.099778 3.153870 3.154054 1.857953 3.641178 8 O 1.439950 2.390713 1.450563 2.081410 3.148120 9 O 1.439905 1.450603 2.390995 2.081383 2.020708 10 C 4.540010 2.463049 2.855906 4.805294 2.802295 11 C 4.540386 2.856424 2.463373 4.805515 3.350970 12 C 3.449247 2.568388 1.598577 3.622514 3.398697 13 C 3.316363 2.971454 2.535160 3.015108 4.018519 14 C 3.316094 2.534994 2.971071 3.014993 3.502937 15 C 3.448560 1.597935 2.567692 3.622124 2.242161 16 H 5.473343 3.243139 3.819105 5.774271 3.283973 17 H 5.473952 3.819742 3.243753 5.774633 4.165939 18 H 4.028188 3.534047 2.236851 4.178244 4.300070 19 H 4.367293 4.002941 3.518897 3.943845 5.009008 20 H 4.367141 3.518474 4.002434 3.943996 4.382973 21 H 4.027500 2.236343 3.533526 4.177877 2.531330 22 H 2.812492 2.709535 3.308316 2.311140 3.679410 23 H 2.812515 3.308328 2.709336 2.311069 4.399219 6 7 8 9 10 6 H 0.000000 7 H 3.641650 0.000000 8 O 2.020695 2.059522 0.000000 9 O 3.148644 2.059523 2.317410 0.000000 10 C 3.350171 5.488971 4.168307 3.777186 0.000000 11 C 2.802353 5.489404 3.777592 4.168726 1.341092 12 C 2.242467 4.410619 2.535508 3.526553 2.402501 13 C 3.502927 4.393423 2.921441 3.479225 2.911533 14 C 4.018039 4.393144 3.479064 2.920962 2.531729 15 C 3.397900 4.409860 3.525857 2.534701 1.515242 16 H 4.164980 6.373125 5.167821 4.545082 1.079184 17 H 3.284430 6.373853 4.545800 5.168427 2.159838 18 H 2.531564 4.884151 2.853180 4.389786 3.353103 19 H 4.383281 5.431232 3.920556 4.558638 3.394525 20 H 5.008308 5.431062 4.558589 3.919953 2.895916 21 H 4.299478 4.883359 4.389146 2.852302 2.191587 22 H 4.399198 3.810503 3.407206 2.499952 3.465825 23 H 3.679102 3.810538 2.500149 3.407102 3.887487 11 12 13 14 15 11 C 0.000000 12 C 1.515206 0.000000 13 C 2.531816 1.548231 0.000000 14 C 2.911332 2.528067 1.540957 0.000000 15 C 2.402657 2.592277 2.528297 1.548294 0.000000 16 H 2.159842 3.440415 3.938044 3.388961 2.251866 17 H 1.079185 2.251934 3.389041 3.937805 3.440554 18 H 2.191598 1.105721 2.193750 3.494622 3.697549 19 H 2.896451 2.202962 1.101576 2.193767 3.302880 20 H 3.393743 3.302335 2.193739 1.101585 2.202794 21 H 3.353200 3.697580 3.494745 2.193697 1.105763 22 H 3.887550 3.266090 2.189016 1.108468 2.161767 23 H 3.465800 2.161638 1.108485 2.189022 3.265974 16 17 18 19 20 16 H 0.000000 17 H 2.610015 0.000000 18 H 4.318534 2.473038 0.000000 19 H 4.307465 3.529332 2.518087 0.000000 20 H 3.528803 4.306545 4.189886 2.335608 0.000000 21 H 2.472854 4.318588 4.802465 4.190194 2.517688 22 H 4.286847 4.940894 4.173459 2.919890 1.768129 23 H 4.940870 4.286903 2.512503 1.768108 2.920236 21 22 23 21 H 0.000000 22 H 2.512519 0.000000 23 H 4.173335 2.312256 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805502 1.1622928 1.0689518 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8259052933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000579 -0.000001 0.000297 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109827142613 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.27D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.58D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005033115 -0.000013620 -0.001752153 2 6 -0.008990471 0.000814271 0.009919325 3 6 -0.009075331 -0.000887651 0.009990046 4 1 -0.000248301 0.000000876 -0.000126894 5 1 -0.000280292 -0.001226764 0.000100030 6 1 -0.000280392 0.001219794 0.000106313 7 1 -0.000468766 -0.000002272 -0.000311963 8 8 -0.005405252 0.000336827 -0.001199507 9 8 -0.005390976 -0.000365583 -0.001226232 10 6 0.003722337 -0.000058690 0.001557038 11 6 0.003773222 0.000072731 0.001548894 12 6 0.015893957 0.002002472 -0.007795417 13 6 -0.000256395 -0.000036841 -0.002899774 14 6 -0.000279178 0.000060260 -0.002873418 15 6 0.015701430 -0.001918209 -0.007698502 16 1 -0.000750213 0.000331138 0.002505717 17 1 -0.000743954 -0.000336233 0.002509143 18 1 0.001095802 0.000073187 -0.000517433 19 1 -0.001208279 -0.000042013 -0.001842079 20 1 -0.001202463 0.000042795 -0.001827668 21 1 0.001084462 -0.000067911 -0.000512090 22 1 -0.000827703 0.000168296 0.001169566 23 1 -0.000830129 -0.000166858 0.001177058 ------------------------------------------------------------------- Cartesian Forces: Max 0.015893957 RMS 0.004106457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006131 at pt 28 Maximum DWI gradient std dev = 0.005663310 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25723 NET REACTION COORDINATE UP TO THIS POINT = 3.86510 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306763 -0.000862 0.362787 2 6 0 0.402777 0.780054 -0.807452 3 6 0 0.402156 -0.779056 -0.808575 4 1 0 2.186312 -0.001844 1.455205 5 1 0 0.456221 1.244291 -1.809696 6 1 0 0.455054 -1.241857 -1.811507 7 1 0 3.346315 -0.000811 0.003484 8 8 0 1.656597 -1.158911 -0.191263 9 8 0 1.657148 1.158488 -0.189094 10 6 0 -2.043301 0.671619 -0.701955 11 6 0 -2.044040 -0.669381 -0.702708 12 6 0 -0.847669 -1.295195 -0.007367 13 6 0 -0.725816 -0.771613 1.446464 14 6 0 -0.725284 0.769617 1.447487 15 6 0 -0.846529 1.295532 -0.005596 16 1 0 -2.777494 1.311136 -1.166575 17 1 0 -2.778965 -1.307569 -1.167994 18 1 0 -0.886022 -2.401285 -0.014806 19 1 0 -1.539615 -1.168576 2.074551 20 1 0 -1.539067 1.166256 2.075811 21 1 0 -0.884220 2.401676 -0.011207 22 1 0 0.218970 1.157360 1.877478 23 1 0 0.218341 -1.160585 1.875588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.367373 0.000000 3 C 2.367531 1.559110 0.000000 4 H 1.099039 2.985294 2.985293 0.000000 5 H 3.113615 1.105833 2.258118 3.899442 0.000000 6 H 3.113912 2.258093 1.105828 3.899525 2.486149 7 H 1.099894 3.151474 3.151695 1.858253 3.631879 8 O 1.439015 2.389840 1.448788 2.080928 3.136177 9 O 1.438981 1.448801 2.390154 2.080891 2.018895 10 C 4.528683 2.450752 2.845362 4.795469 2.793323 11 C 4.528983 2.845830 2.450941 4.795631 3.337494 12 C 3.429687 2.551550 1.571749 3.607896 3.376020 13 C 3.311336 2.959987 2.521423 3.012160 4.007949 14 C 3.311121 2.521384 2.959616 3.012076 3.497215 15 C 3.429227 1.571450 2.551059 3.607665 2.225883 16 H 5.469000 3.244247 3.821941 5.765155 3.297724 17 H 5.469497 3.822517 3.244693 5.765419 4.170156 18 H 4.012292 3.522812 2.218355 4.166232 4.279424 19 H 4.369018 3.984468 3.497802 3.953149 4.989255 20 H 4.368871 3.497587 3.984002 3.953234 4.368573 21 H 4.011787 2.218113 3.522444 4.165986 2.524061 22 H 2.827481 2.717534 3.316345 2.322177 3.695821 23 H 2.827549 3.316443 2.717367 2.322135 4.406964 6 7 8 9 10 6 H 0.000000 7 H 3.632325 0.000000 8 O 2.018855 2.057734 0.000000 9 O 3.136704 2.057753 2.317400 0.000000 10 C 3.336806 5.477022 4.159434 3.767412 0.000000 11 C 2.793320 5.477374 3.767749 4.159772 1.341000 12 C 2.225950 4.389197 2.514704 3.511082 2.404236 13 C 3.497136 4.388460 2.916854 3.475465 2.904202 14 C 4.007527 4.388237 3.475353 2.916437 2.523267 15 C 3.375466 4.388682 3.510613 2.514130 1.518699 16 H 4.169302 6.371129 5.168513 4.543657 1.078838 17 H 3.298076 6.371737 4.544261 5.169021 2.162308 18 H 2.524063 4.865726 2.835409 4.378365 3.354729 19 H 4.368698 5.433720 3.917879 4.556162 3.368828 20 H 4.988664 5.433558 4.556128 3.917352 2.866165 21 H 4.279026 4.865140 4.377893 2.834733 2.194014 22 H 4.406880 3.825376 3.422218 2.517753 3.465153 23 H 3.695579 3.825451 2.518026 3.422160 3.887894 11 12 13 14 15 11 C 0.000000 12 C 1.518700 0.000000 13 C 2.523313 1.550036 0.000000 14 C 2.903993 2.528840 1.541231 0.000000 15 C 2.404346 2.590728 2.529059 1.550077 0.000000 16 H 2.162307 3.443973 3.921122 3.367214 2.253162 17 H 1.078837 2.253244 3.367203 3.920848 3.444069 18 H 2.194016 1.106779 2.194722 3.495534 3.697039 19 H 2.866497 2.197545 1.101972 2.193841 3.298365 20 H 3.368194 3.297940 2.193808 1.101978 2.197403 21 H 3.354809 3.697054 3.495663 2.194690 1.106800 22 H 3.887873 3.271909 2.190737 1.107633 2.168028 23 H 3.465149 2.167952 1.107645 2.190749 3.271898 16 17 18 19 20 16 H 0.000000 17 H 2.618706 0.000000 18 H 4.322766 2.471697 0.000000 19 H 4.264529 3.474104 2.512402 0.000000 20 H 3.473867 4.263734 4.186227 2.334833 0.000000 21 H 2.471565 4.322812 4.802962 4.186481 2.512117 22 H 4.274190 4.933395 4.179199 2.922574 1.769211 23 H 4.933476 4.274205 2.516454 1.769197 2.922801 21 22 23 21 H 0.000000 22 H 2.516442 0.000000 23 H 4.179155 2.317947 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882503 1.1700009 1.0735432 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3855470664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000777 -0.000001 0.000348 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112013035594 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003583614 -0.000013635 -0.001015826 2 6 -0.002302438 -0.000391969 0.003058263 3 6 -0.002307276 0.000367115 0.003075301 4 1 -0.000240624 0.000000382 -0.000079935 5 1 -0.000133535 -0.000657386 -0.000056310 6 1 -0.000131568 0.000653552 -0.000054136 7 1 -0.000331063 -0.000001962 -0.000180987 8 8 -0.003733994 -0.000269865 -0.000487311 9 8 -0.003724646 0.000234981 -0.000516094 10 6 0.002953757 0.000143861 0.002449224 11 6 0.003005709 -0.000134744 0.002436236 12 6 0.007564152 -0.000580241 -0.003172535 13 6 -0.001069928 -0.000188009 -0.002110990 14 6 -0.001088006 0.000211183 -0.002088250 15 6 0.007462907 0.000625427 -0.003127999 16 1 -0.000346330 0.000033141 0.001716041 17 1 -0.000338649 -0.000037739 0.001716945 18 1 0.000737134 -0.000081888 -0.000315516 19 1 -0.000830861 0.000122162 -0.001232801 20 1 -0.000827797 -0.000120867 -0.001220928 21 1 0.000729572 0.000084772 -0.000312567 22 1 -0.000730008 0.000132037 0.000757701 23 1 -0.000732893 -0.000130309 0.000762474 ------------------------------------------------------------------- Cartesian Forces: Max 0.007564152 RMS 0.001947465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004018 at pt 33 Maximum DWI gradient std dev = 0.012314046 at pt 37 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 = 0.25551 NET REACTION COORDINATE UP TO THIS POINT = 4.12061 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299506 -0.000896 0.361334 2 6 0 0.401241 0.779294 -0.805918 3 6 0 0.400655 -0.778318 -0.807043 4 1 0 2.178970 -0.001842 1.453711 5 1 0 0.455161 1.233044 -1.814161 6 1 0 0.454090 -1.230637 -1.815963 7 1 0 3.338702 -0.000859 0.000823 8 8 0 1.651355 -1.159911 -0.191568 9 8 0 1.651919 1.159415 -0.189458 10 6 0 -2.036906 0.671808 -0.694158 11 6 0 -2.037519 -0.669558 -0.694954 12 6 0 -0.834281 -1.298036 -0.012548 13 6 0 -0.729870 -0.772080 1.442013 14 6 0 -0.729374 0.770150 1.443087 15 6 0 -0.833328 1.298453 -0.010697 16 1 0 -2.788087 1.312291 -1.128959 17 1 0 -2.789333 -1.308838 -1.130425 18 1 0 -0.868565 -2.404640 -0.021700 19 1 0 -1.562875 -1.165017 2.048522 20 1 0 -1.562233 1.162736 2.050022 21 1 0 -0.866939 2.405098 -0.018048 22 1 0 0.201471 1.161084 1.896167 23 1 0 0.200802 -1.164262 1.894388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361056 0.000000 3 C 2.361170 1.557613 0.000000 4 H 1.099008 2.979332 2.979317 0.000000 5 H 3.107571 1.106955 2.250074 3.895568 0.000000 6 H 3.107804 2.250068 1.106963 3.895628 2.463682 7 H 1.099953 3.144543 3.144712 1.858996 3.623740 8 O 1.438442 2.387620 1.445224 2.080011 3.128885 9 O 1.438423 1.445237 2.387861 2.079977 2.019236 10 C 4.513431 2.443073 2.838541 4.779200 2.789228 11 C 4.513606 2.838844 2.443171 4.779266 3.329560 12 C 3.412181 2.543865 1.557689 3.593009 3.363753 13 C 3.307523 2.956243 2.517217 3.009111 4.003435 14 C 3.307388 2.517220 2.955978 3.009077 3.496721 15 C 3.411944 1.557582 2.543592 3.592937 2.217423 16 H 5.461596 3.249654 3.826533 5.750546 3.315787 17 H 5.461898 3.826925 3.249930 5.750654 4.177965 18 H 3.995169 3.516368 2.207398 4.151837 4.265901 19 H 4.372616 3.973151 3.487010 3.963355 4.974282 20 H 4.372497 3.486926 3.972838 3.963385 4.359672 21 H 3.994885 2.207319 3.516169 4.151746 2.519461 22 H 2.847395 2.736227 3.332912 2.336378 3.719688 23 H 2.847496 3.333053 2.736170 2.336357 4.423247 6 7 8 9 10 6 H 0.000000 7 H 3.624093 0.000000 8 O 2.019184 2.056102 0.000000 9 O 3.129323 2.056132 2.319326 0.000000 10 C 3.329085 5.461926 4.148622 3.754985 0.000000 11 C 2.789191 5.462144 3.755215 4.148810 1.341366 12 C 2.217374 4.369969 2.495899 3.500221 2.406488 13 C 3.496633 4.384642 2.913629 3.473512 2.890741 14 C 4.003141 4.384498 3.473486 2.913294 2.507414 15 C 3.363440 4.369688 3.499988 2.495544 1.519343 16 H 4.177340 6.366971 5.167120 4.540890 1.078677 17 H 3.316002 6.367365 4.541293 5.167437 2.163199 18 H 2.519341 4.845593 2.815707 4.368463 3.358832 19 H 4.359667 5.438179 3.917819 4.554826 3.334805 20 H 4.973895 5.438045 4.554840 3.917404 2.827870 21 H 4.265699 4.845245 4.368203 2.815271 2.197781 22 H 4.423127 3.845082 3.442066 2.540400 3.458252 23 H 3.719578 3.845194 2.540736 3.442038 3.883176 11 12 13 14 15 11 C 0.000000 12 C 1.519357 0.000000 13 C 2.507407 1.550251 0.000000 14 C 2.890540 2.531259 1.542231 0.000000 15 C 2.406523 2.596490 2.531438 1.550290 0.000000 16 H 2.163201 3.446381 3.897532 3.338807 2.252062 17 H 1.078673 2.252109 3.338702 3.897253 3.446405 18 H 2.197780 1.107173 2.197031 3.499181 3.703277 19 H 2.827972 2.190103 1.102792 2.192293 3.292614 20 H 3.334381 3.292341 2.192263 1.102791 2.190042 21 H 3.358864 3.703282 3.499290 2.197019 1.107180 22 H 3.883071 3.280739 2.193348 1.106609 2.173893 23 H 3.458252 2.173867 1.106616 2.193365 3.280814 16 17 18 19 20 16 H 0.000000 17 H 2.621129 0.000000 18 H 4.327374 2.473743 0.000000 19 H 4.211245 3.410364 2.510886 0.000000 20 H 3.410426 4.210664 4.183226 2.327754 0.000000 21 H 2.473694 4.327389 4.809740 4.183391 2.510739 22 H 4.255786 4.919927 4.187790 2.923504 1.770403 23 H 4.920101 4.255737 2.520610 1.770399 2.923599 21 22 23 21 H 0.000000 22 H 2.520574 0.000000 23 H 4.187817 2.325347 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929213 1.1775293 1.0774430 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8266997611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000967 0.000000 0.000391 Rot= 1.000000 0.000000 0.000019 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113069009652 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.02D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001699717 -0.000009448 -0.000132389 2 6 0.000402391 -0.000180064 -0.000899758 3 6 0.000423927 0.000183672 -0.000910602 4 1 -0.000184794 -0.000000054 -0.000015102 5 1 0.000029989 -0.000140403 -0.000114351 6 1 0.000033020 0.000141149 -0.000115234 7 1 -0.000139246 -0.000000944 0.000000559 8 8 -0.001394732 -0.000475947 0.000039390 9 8 -0.001391673 0.000445661 0.000015162 10 6 0.001339886 0.000175151 0.002477890 11 6 0.001374397 -0.000174445 0.002461507 12 6 0.002657535 -0.001041586 -0.000917776 13 6 -0.001477568 -0.000212793 -0.000934794 14 6 -0.001485752 0.000231439 -0.000923696 15 6 0.002620740 0.001056842 -0.000903437 16 1 -0.000026394 -0.000150311 0.000824326 17 1 -0.000021242 0.000146916 0.000821613 18 1 0.000343120 -0.000081983 -0.000120990 19 1 -0.000351541 0.000135687 -0.000576773 20 1 -0.000352008 -0.000133549 -0.000571046 21 1 0.000339664 0.000083013 -0.000120405 22 1 -0.000518780 0.000022520 0.000307392 23 1 -0.000521220 -0.000020522 0.000308514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657535 RMS 0.000873818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000703 at pt 31 Maximum DWI gradient std dev = 0.025648943 at pt 37 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 = 0.25141 NET REACTION COORDINATE UP TO THIS POINT = 4.37202 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.293015 -0.000938 0.362825 2 6 0 0.404227 0.779091 -0.812397 3 6 0 0.403726 -0.778086 -0.813576 4 1 0 2.166966 -0.001845 1.454609 5 1 0 0.459061 1.230690 -1.821618 6 1 0 0.458156 -1.228192 -1.823491 7 1 0 3.333685 -0.000908 0.006574 8 8 0 1.648759 -1.161162 -0.191719 9 8 0 1.649341 1.160563 -0.189697 10 6 0 -2.032779 0.672033 -0.681541 11 6 0 -2.033249 -0.669807 -0.682439 12 6 0 -0.823854 -1.301537 -0.016713 13 6 0 -0.737423 -0.772627 1.438047 14 6 0 -0.736960 0.770799 1.439173 15 6 0 -0.823048 1.302012 -0.014791 16 1 0 -2.797206 1.310501 -1.095202 17 1 0 -2.798155 -1.307175 -1.096897 18 1 0 -0.852688 -2.408255 -0.027606 19 1 0 -1.585417 -1.161773 2.027009 20 1 0 -1.584738 1.159577 2.028685 21 1 0 -0.851230 2.408765 -0.023940 22 1 0 0.182209 1.163091 1.912132 23 1 0 0.181522 -1.166175 1.910400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357352 0.000000 3 C 2.357391 1.557177 0.000000 4 H 1.099036 2.975974 2.975942 0.000000 5 H 3.106780 1.107012 2.248197 3.894835 0.000000 6 H 3.106901 2.248200 1.107017 3.894855 2.458882 7 H 1.099959 3.140197 3.140273 1.859580 3.622510 8 O 1.438298 2.387191 1.443455 2.079170 3.129362 9 O 1.438292 1.443463 2.387288 2.079152 2.021100 10 C 4.500676 2.442864 2.838456 4.759738 2.796630 11 C 4.500724 2.838570 2.442901 4.759722 3.334850 12 C 3.398599 2.543679 1.554330 3.577568 3.363885 13 C 3.306835 2.962379 2.524293 3.004972 4.008773 14 C 3.306789 2.524271 2.962278 3.004997 3.503530 15 C 3.398546 1.554292 2.543588 3.577619 2.216645 16 H 5.454912 3.257537 3.832424 5.732957 3.337264 17 H 5.455003 3.832584 3.257645 5.732931 4.192307 18 H 3.980334 3.514955 2.203129 4.135950 4.263929 19 H 4.377131 3.973394 3.488957 3.969062 4.971488 20 H 4.377082 3.488911 3.973282 3.969099 4.359702 21 H 3.980268 2.203105 3.514891 4.136019 2.517214 22 H 2.865453 2.760400 3.353614 2.346416 3.744610 23 H 2.865513 3.353696 2.760440 2.346359 4.444091 6 7 8 9 10 6 H 0.000000 7 H 3.622710 0.000000 8 O 2.021067 2.055354 0.000000 9 O 3.129594 2.055372 2.321726 0.000000 10 C 3.334616 5.452090 4.141770 3.746809 0.000000 11 C 2.796585 5.452168 3.746921 4.141801 1.341840 12 C 2.216613 4.356295 2.482770 3.494074 2.408002 13 C 3.503509 4.383900 2.915640 3.476121 2.873611 14 C 4.008646 4.383837 3.476196 2.915402 2.487233 15 C 3.363749 4.356200 3.494046 2.482600 1.518183 16 H 4.191986 6.365652 5.166431 4.540286 1.078474 17 H 3.337325 6.365803 4.540454 5.166524 2.162311 18 H 2.517154 4.829307 2.799895 4.361524 3.362800 19 H 4.359696 5.443099 3.922072 4.557487 3.301396 20 H 4.971329 5.443027 4.557579 3.921796 2.789940 21 H 4.263840 4.829179 4.361476 2.799703 2.201076 22 H 4.444015 3.862363 3.461086 2.563234 3.445932 23 H 3.744638 3.862451 2.563535 3.461013 3.873021 11 12 13 14 15 11 C 0.000000 12 C 1.518193 0.000000 13 C 2.487207 1.550336 0.000000 14 C 2.873491 2.534114 1.543427 0.000000 15 C 2.407989 2.603550 2.534205 1.550358 0.000000 16 H 2.162319 3.446737 3.872916 3.310430 2.250480 17 H 1.078469 2.250488 3.310333 3.872745 3.446718 18 H 2.201076 1.107148 2.199250 3.503030 3.710408 19 H 2.789927 2.185477 1.103361 2.190951 3.289436 20 H 3.301212 3.289328 2.190938 1.103358 2.185464 21 H 3.362796 3.710410 3.503087 2.199248 1.107150 22 H 3.872928 3.287400 2.194877 1.105647 2.177814 23 H 3.445926 2.177813 1.105648 2.194888 3.287472 16 17 18 19 20 16 H 0.000000 17 H 2.617677 0.000000 18 H 4.330134 2.478025 0.000000 19 H 4.162784 3.354201 2.512379 0.000000 20 H 3.354330 4.162513 4.182542 2.321350 0.000000 21 H 2.478026 4.330123 4.817022 4.182603 2.512325 22 H 4.235883 4.902963 4.193818 2.922788 1.770790 23 H 4.903100 4.235823 2.523533 1.770788 2.922805 21 22 23 21 H 0.000000 22 H 2.523505 0.000000 23 H 4.193858 2.329267 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944460 1.1819231 1.0791054 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0021744772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000897 0.000002 0.000422 Rot= 1.000000 -0.000001 0.000088 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113522994820 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546903 -0.000004070 0.000397786 2 6 0.000354023 -0.000020430 -0.000712324 3 6 0.000361345 0.000024172 -0.000718009 4 1 -0.000125963 0.000000024 0.000017332 5 1 0.000042912 0.000002180 -0.000052169 6 1 0.000044224 -0.000001294 -0.000052630 7 1 -0.000026779 -0.000000444 0.000106455 8 8 -0.000016013 -0.000065250 -0.000129909 9 8 -0.000011937 0.000053512 -0.000141655 10 6 0.000064179 0.000078202 0.001149187 11 6 0.000076740 -0.000080845 0.001137526 12 6 0.000758055 -0.000187632 -0.000377866 13 6 -0.000688581 -0.000092150 -0.000249587 14 6 -0.000691789 0.000101588 -0.000244897 15 6 0.000747012 0.000192407 -0.000372283 16 1 0.000023887 -0.000081562 0.000308806 17 1 0.000024610 0.000078908 0.000305617 18 1 0.000101461 -0.000001192 -0.000040428 19 1 -0.000057207 0.000045147 -0.000203314 20 1 -0.000058243 -0.000044041 -0.000201499 21 1 0.000100204 0.000001542 -0.000040553 22 1 -0.000237168 -0.000020643 0.000057398 23 1 -0.000238068 0.000021870 0.000057015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149187 RMS 0.000329160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 20 Maximum DWI gradient std dev = 0.038327341 at pt 37 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 = 0.25379 NET REACTION COORDINATE UP TO THIS POINT = 4.62581 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283032 -0.000974 0.374941 2 6 0 0.407498 0.778992 -0.818573 3 6 0 0.407042 -0.777949 -0.819795 4 1 0 2.130301 -0.001827 1.463637 5 1 0 0.462671 1.231478 -1.827268 6 1 0 0.461889 -1.228885 -1.829203 7 1 0 3.332046 -0.000991 0.043630 8 8 0 1.652020 -1.160269 -0.197067 9 8 0 1.652654 1.159612 -0.195152 10 6 0 -2.034078 0.672101 -0.670431 11 6 0 -2.034457 -0.669920 -0.671445 12 6 0 -0.817858 -1.302173 -0.020410 13 6 0 -0.741541 -0.772896 1.435105 14 6 0 -0.741115 0.771148 1.436282 15 6 0 -0.817131 1.302682 -0.018426 16 1 0 -2.807163 1.309936 -1.068281 17 1 0 -2.807903 -1.306714 -1.070253 18 1 0 -0.843566 -2.408939 -0.032752 19 1 0 -1.596968 -1.160702 2.014502 20 1 0 -1.596327 1.158544 2.016267 21 1 0 -0.842223 2.409480 -0.029084 22 1 0 0.171337 1.164335 1.919780 23 1 0 0.170691 -1.167324 1.918004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.355939 0.000000 3 C 2.355933 1.556941 0.000000 4 H 1.099358 2.964155 2.964127 0.000000 5 H 3.111652 1.106912 2.248532 3.889999 0.000000 6 H 3.111683 2.248533 1.106913 3.889996 2.460364 7 H 1.100090 3.147181 3.147192 1.860272 3.640406 8 O 1.438518 2.386596 1.443582 2.080548 3.129307 9 O 1.438521 1.443585 2.386602 2.080546 2.021145 10 C 4.492579 2.448400 2.843241 4.727629 2.808012 11 C 4.492563 2.843262 2.448386 4.727593 3.344682 12 C 3.385992 2.543582 1.553772 3.547526 3.365098 13 C 3.296643 2.967779 2.530581 2.973692 4.013817 14 C 3.296677 2.530562 2.967801 2.973763 3.508813 15 C 3.386039 1.553770 2.543583 3.547620 2.216952 16 H 5.450822 3.267767 3.840849 5.701744 3.357683 17 H 5.450794 3.840874 3.267750 5.701683 4.208580 18 H 3.967383 3.513628 2.200815 4.108194 4.263706 19 H 4.368927 3.975753 3.492247 3.941951 4.972307 20 H 4.368965 3.492233 3.975769 3.942032 4.360913 21 H 3.967460 2.200815 3.513629 4.108347 2.514737 22 H 2.864215 2.775399 3.366495 2.324981 3.758957 23 H 2.864158 3.366464 2.775431 2.324845 4.457194 6 7 8 9 10 6 H 0.000000 7 H 3.640471 0.000000 8 O 2.021135 2.055322 0.000000 9 O 3.129371 2.055329 2.319882 0.000000 10 C 3.344600 5.455110 4.143545 3.749072 0.000000 11 C 2.807951 5.455104 3.749078 4.143529 1.342022 12 C 2.216947 4.349584 2.480250 3.492041 2.408210 13 C 3.508828 4.373346 2.922872 3.482025 2.862158 14 C 4.013819 4.373365 3.482139 2.922774 2.473823 15 C 3.365061 4.349607 3.492097 2.480229 1.517795 16 H 4.208482 6.375325 5.171580 4.546968 1.078323 17 H 3.357618 6.375313 4.546956 5.171569 2.162030 18 H 2.514752 4.820767 2.795376 4.357987 3.364039 19 H 4.360918 5.433640 3.930262 4.563603 3.280106 20 H 4.972294 5.433661 4.563715 3.930172 2.765248 21 H 4.263664 4.820807 4.358047 2.795381 2.202346 22 H 4.457218 3.855905 3.475233 2.582104 3.437345 23 H 3.759009 3.855876 2.582230 3.475094 3.865810 11 12 13 14 15 11 C 0.000000 12 C 1.517795 0.000000 13 C 2.473820 1.550640 0.000000 14 C 2.862154 2.535055 1.544044 0.000000 15 C 2.408211 2.604856 2.535052 1.550640 0.000000 16 H 2.162033 3.446518 3.856413 3.291152 2.249995 17 H 1.078319 2.249993 3.291144 3.856402 3.446514 18 H 2.202348 1.107133 2.200375 3.504499 3.711743 19 H 2.765243 2.183550 1.103562 2.190631 3.287735 20 H 3.280097 3.287735 2.190632 1.103561 2.183552 21 H 3.364038 3.711743 3.504498 2.200376 1.107133 22 H 3.865807 3.290366 2.195705 1.104959 2.180104 23 H 3.437344 2.180106 1.104958 2.195705 3.290362 16 17 18 19 20 16 H 0.000000 17 H 2.616650 0.000000 18 H 4.331058 2.479904 0.000000 19 H 4.131848 3.317137 2.513356 0.000000 20 H 3.317150 4.131831 4.182352 2.319247 0.000000 21 H 2.479902 4.331053 4.818421 4.182354 2.513359 22 H 4.221513 4.891038 4.196510 2.922614 1.770305 23 H 4.891046 4.221508 2.525030 1.770303 2.922614 21 22 23 21 H 0.000000 22 H 2.525028 0.000000 23 H 4.196508 2.331660 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962216 1.1828841 1.0794290 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0497813625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000871 0.000001 0.000795 Rot= 1.000000 -0.000001 0.000174 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113644728298 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289242 0.000000521 0.000322971 2 6 0.000020487 0.000001131 -0.000069465 3 6 0.000020625 -0.000000635 -0.000069623 4 1 -0.000070780 0.000000315 -0.000160643 5 1 -0.000001827 -0.000000018 -0.000005505 6 1 -0.000001722 0.000000023 -0.000005507 7 1 -0.000180322 -0.000000004 0.000130212 8 8 0.000185369 0.000139604 -0.000153549 9 8 0.000186562 -0.000140619 -0.000155327 10 6 -0.000038619 0.000036278 0.000076711 11 6 -0.000038007 -0.000035399 0.000076353 12 6 0.000009463 0.000009960 -0.000026111 13 6 0.000040977 -0.000018674 0.000010397 14 6 0.000040586 0.000018393 0.000010767 15 6 0.000009207 -0.000009669 -0.000025881 16 1 0.000054326 -0.000036345 0.000052160 17 1 0.000053174 0.000035153 0.000051410 18 1 0.000000329 0.000007693 -0.000000981 19 1 0.000028804 0.000008692 -0.000018049 20 1 0.000028638 -0.000008692 -0.000017942 21 1 0.000000279 -0.000007694 -0.000000976 22 1 -0.000029174 -0.000006778 -0.000010671 23 1 -0.000029135 0.000006764 -0.000010751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322971 RMS 0.000083096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000228 at pt 16 Maximum DWI gradient std dev = 0.134997983 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283936 -0.000973 0.373652 2 6 0 0.407450 0.778988 -0.818328 3 6 0 0.406993 -0.777945 -0.819550 4 1 0 2.133921 -0.001829 1.462403 5 1 0 0.462761 1.231438 -1.827031 6 1 0 0.461974 -1.228847 -1.828965 7 1 0 3.331864 -0.000985 0.039887 8 8 0 1.651725 -1.160372 -0.196413 9 8 0 1.652356 1.159715 -0.194491 10 6 0 -2.033954 0.672101 -0.670816 11 6 0 -2.034336 -0.669920 -0.671828 12 6 0 -0.818038 -1.302162 -0.020340 13 6 0 -0.741661 -0.772891 1.435174 14 6 0 -0.741233 0.771142 1.436350 15 6 0 -0.817310 1.302671 -0.018359 16 1 0 -2.806698 1.309939 -1.068936 17 1 0 -2.807443 -1.306718 -1.070904 18 1 0 -0.843825 -2.408916 -0.032629 19 1 0 -1.596918 -1.160739 2.014658 20 1 0 -1.596273 1.158585 2.016423 21 1 0 -0.842481 2.409457 -0.028964 22 1 0 0.171276 1.164273 1.919672 23 1 0 0.170626 -1.167264 1.917900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.355919 0.000000 3 C 2.355914 1.556934 0.000000 4 H 1.099038 2.965150 2.965122 0.000000 5 H 3.111032 1.106911 2.248500 3.890258 0.000000 6 H 3.111068 2.248502 1.106912 3.890255 2.460286 7 H 1.099796 3.145964 3.145977 1.859736 3.638132 8 O 1.438357 2.386654 1.443575 2.080001 3.129427 9 O 1.438358 1.443578 2.386662 2.079997 2.021254 10 C 4.493119 2.448191 2.843058 4.730327 2.807718 11 C 4.493104 2.843082 2.448178 4.730291 3.344420 12 C 3.386822 2.543578 1.553782 3.550135 3.365072 13 C 3.298018 2.967669 2.530456 2.977289 4.013720 14 C 3.298050 2.530436 2.967689 2.977360 3.508721 15 C 3.386869 1.553780 2.543578 3.550231 2.216969 16 H 5.451064 3.267332 3.840476 5.704220 3.357116 17 H 5.451041 3.840507 3.267319 5.704162 4.208111 18 H 3.968141 3.513651 2.200876 4.110495 4.263710 19 H 4.370239 3.975656 3.492123 3.945532 4.972260 20 H 4.370274 3.492108 3.975672 3.945611 4.360857 21 H 3.968217 2.200875 3.513651 4.110650 2.514842 22 H 2.865538 2.775044 3.366172 2.328275 3.758625 23 H 2.865487 3.366145 2.775080 2.328142 4.456863 6 7 8 9 10 6 H 0.000000 7 H 3.638203 0.000000 8 O 2.021243 2.054965 0.000000 9 O 3.129496 2.054971 2.320088 0.000000 10 C 3.344334 5.454370 4.143338 3.748805 0.000000 11 C 2.807655 5.454366 3.748814 4.143321 1.342021 12 C 2.216964 4.349526 2.480088 3.491993 2.408170 13 C 3.508737 4.374502 2.922416 3.481679 2.862379 14 C 4.013719 4.374518 3.481797 2.922310 2.474083 15 C 3.365032 4.349546 3.492051 2.480062 1.517743 16 H 4.208003 6.374162 5.171196 4.546469 1.078178 17 H 3.357053 6.374157 4.546463 5.171189 2.161962 18 H 2.514855 4.820765 2.795256 4.358010 3.363979 19 H 4.360861 5.434854 3.929696 4.563182 3.280560 20 H 4.972245 5.434872 4.563299 3.929597 2.765771 21 H 4.263667 4.820801 4.358071 2.795258 2.202269 22 H 4.456883 3.857555 3.474697 2.581338 3.437427 23 H 3.758680 3.857533 2.581476 3.474558 3.865862 11 12 13 14 15 11 C 0.000000 12 C 1.517744 0.000000 13 C 2.474079 1.550640 0.000000 14 C 2.862374 2.535042 1.544034 0.000000 15 C 2.408171 2.604833 2.535041 1.550640 0.000000 16 H 2.161961 3.446359 3.856568 3.291337 2.249762 17 H 1.078178 2.249763 3.291330 3.856559 3.446359 18 H 2.202271 1.107123 2.200332 3.504454 3.711709 19 H 2.765763 2.183546 1.103491 2.190618 3.287755 20 H 3.280552 3.287755 2.190619 1.103490 2.183548 21 H 3.363978 3.711709 3.504454 2.200334 1.107123 22 H 3.865858 3.290242 2.195631 1.104910 2.180005 23 H 3.437426 2.180007 1.104909 2.195632 3.290242 16 17 18 19 20 16 H 0.000000 17 H 2.616658 0.000000 18 H 4.330898 2.479647 0.000000 19 H 4.132356 3.317736 2.513261 0.000000 20 H 3.317752 4.132341 4.182327 2.319325 0.000000 21 H 2.479643 4.330897 4.818374 4.182328 2.513263 22 H 4.221531 4.891023 4.196379 2.922536 1.770204 23 H 4.891030 4.221527 2.524951 1.770202 2.922536 21 22 23 21 H 0.000000 22 H 2.524949 0.000000 23 H 4.196379 2.331538 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962923 1.1828522 1.0793539 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0507057372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000044 0.000000 -0.000064 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113641255909 A.U. after 9 cycles NFock= 8 Conv=0.35D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296918 -0.000000196 0.000347439 2 6 0.000021136 0.000003028 -0.000075798 3 6 0.000021354 -0.000002599 -0.000076010 4 1 -0.000089389 0.000000072 0.000017483 5 1 -0.000000790 0.000001254 -0.000005910 6 1 -0.000000687 -0.000001190 -0.000005933 7 1 -0.000008647 -0.000000114 0.000091425 8 8 0.000123966 0.000056111 -0.000230622 9 8 0.000125116 -0.000056216 -0.000232946 10 6 -0.000025644 0.000000409 0.000117025 11 6 -0.000025243 -0.000000693 0.000116151 12 6 0.000052405 0.000001547 -0.000026308 13 6 0.000029411 -0.000002402 -0.000021152 14 6 0.000028953 0.000002453 -0.000020665 15 6 0.000052119 -0.000001422 -0.000025657 16 1 -0.000007659 -0.000000167 0.000021561 17 1 -0.000007550 0.000000143 0.000021404 18 1 0.000005528 0.000000132 -0.000003166 19 1 -0.000000300 0.000000800 -0.000005117 20 1 -0.000000384 -0.000000854 -0.000005086 21 1 0.000005485 -0.000000127 -0.000003120 22 1 -0.000001167 0.000001743 0.000002547 23 1 -0.000001094 -0.000001712 0.000002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347439 RMS 0.000078203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000036 Magnitude of corrector gradient = 0.0006503764 Magnitude of analytic gradient = 0.0006496015 Magnitude of difference = 0.0000048988 Angle between gradients (degrees)= 0.4264 Pt 19 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 31 Maximum DWI gradient std dev = 0.197473956 at pt 43 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 = 0.22614 NET REACTION COORDINATE UP TO THIS POINT = 4.85194 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267354 -0.000965 0.391771 2 6 0 0.407449 0.779251 -0.821796 3 6 0 0.407000 -0.778205 -0.823009 4 1 0 2.076828 -0.001767 1.474859 5 1 0 0.460606 1.232235 -1.830281 6 1 0 0.459875 -1.229649 -1.832200 7 1 0 3.327111 -0.001034 0.096605 8 8 0 1.655561 -1.158244 -0.205608 9 8 0 1.656217 1.157606 -0.203777 10 6 0 -2.034072 0.672116 -0.666988 11 6 0 -2.034455 -0.669924 -0.668020 12 6 0 -0.815988 -1.302120 -0.020512 13 6 0 -0.738207 -0.772963 1.435027 14 6 0 -0.737774 0.771179 1.436219 15 6 0 -0.815248 1.302622 -0.018504 16 1 0 -2.808321 1.309954 -1.062164 17 1 0 -2.809067 -1.306712 -1.064176 18 1 0 -0.841669 -2.408890 -0.032826 19 1 0 -1.593768 -1.160350 2.014581 20 1 0 -1.593120 1.158152 2.016365 21 1 0 -0.840302 2.409424 -0.029113 22 1 0 0.173888 1.165281 1.920052 23 1 0 0.173235 -1.168322 1.918248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353875 0.000000 3 C 2.353871 1.557457 0.000000 4 H 1.099718 2.944730 2.944721 0.000000 5 H 3.118114 1.106825 2.249298 3.880578 0.000000 6 H 3.118122 2.249298 1.106825 3.880575 2.461885 7 H 1.100095 3.158596 3.158598 1.860858 3.667519 8 O 1.438905 2.385656 1.443786 2.082996 3.127598 9 O 1.438907 1.443787 2.385657 2.082997 2.020043 10 C 4.480656 2.448770 2.843696 4.684136 2.808986 11 C 4.480650 2.843704 2.448764 4.684123 3.345801 12 C 3.371939 2.543808 1.553765 3.506484 3.365696 13 C 3.273799 2.969031 2.531848 2.919032 4.014998 14 C 3.273816 2.531844 2.969042 2.919062 3.509802 15 C 3.371958 1.553765 2.543809 3.506518 2.217046 16 H 5.440121 3.268119 3.841340 5.658779 3.358858 17 H 5.440111 3.841349 3.268113 5.658758 4.209979 18 H 3.955301 3.513831 2.200612 4.072466 4.264335 19 H 4.345797 3.976425 3.492996 3.886758 4.972713 20 H 4.345816 3.492993 3.976431 3.886793 4.361188 21 H 3.955332 2.200613 3.513832 4.072521 2.514427 22 H 2.842248 2.778723 3.369847 2.276264 3.761873 23 H 2.842216 3.369828 2.778728 2.276205 4.460575 6 7 8 9 10 6 H 0.000000 7 H 3.667537 0.000000 8 O 2.020040 2.055371 0.000000 9 O 3.127616 2.055374 2.315851 0.000000 10 C 3.345774 5.456968 4.144452 3.750800 0.000000 11 C 2.808966 5.456964 3.750799 4.144448 1.342040 12 C 2.217046 4.344170 2.482642 3.492225 2.408167 13 C 3.509806 4.349030 2.927499 3.485118 2.861117 14 C 4.015002 4.349042 3.485157 2.927474 2.472586 15 C 3.365684 4.344182 3.492244 2.482639 1.517762 16 H 4.209946 6.380045 5.172227 4.548862 1.078176 17 H 3.358837 6.380039 4.548855 5.172225 2.161975 18 H 2.514433 4.815937 2.798236 4.357586 3.364013 19 H 4.361190 5.407190 3.935401 4.566885 3.277592 20 H 4.972709 5.407206 4.566923 3.935381 2.762436 21 H 4.264321 4.815958 4.357607 2.798243 2.202319 22 H 4.460591 3.824666 3.480310 2.589982 3.436725 23 H 3.761886 3.824642 2.590011 3.480255 3.865600 11 12 13 14 15 11 C 0.000000 12 C 1.517762 0.000000 13 C 2.472587 1.550694 0.000000 14 C 2.861115 2.535104 1.544143 0.000000 15 C 2.408168 2.604743 2.535102 1.550694 0.000000 16 H 2.161975 3.446355 3.854851 3.289280 2.249804 17 H 1.078175 2.249805 3.289281 3.854849 3.446356 18 H 2.202320 1.107136 2.200353 3.504529 3.711634 19 H 2.762439 2.183265 1.103601 2.190441 3.287211 20 H 3.277585 3.287209 2.190442 1.103601 2.183265 21 H 3.364013 3.711634 3.504528 2.200354 1.107136 22 H 3.865601 3.291461 2.196351 1.104780 2.180654 23 H 3.436725 2.180655 1.104780 2.196351 3.291455 16 17 18 19 20 16 H 0.000000 17 H 2.616667 0.000000 18 H 4.330942 2.479745 0.000000 19 H 4.128425 3.313173 2.513241 0.000000 20 H 3.313170 4.128415 4.181824 2.318503 0.000000 21 H 2.479743 4.330942 4.818316 4.181828 2.513244 22 H 4.219966 4.890234 4.197593 2.922688 1.769646 23 H 4.890234 4.219968 2.525021 1.769645 2.922691 21 22 23 21 H 0.000000 22 H 2.525019 0.000000 23 H 4.197588 2.333604 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947911 1.1846398 1.0819362 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1585832431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000596 -0.000001 0.000895 Rot= 1.000000 0.000000 0.000227 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670888770 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009498 0.000000705 -0.000014657 2 6 0.000028829 0.000007940 -0.000013851 3 6 0.000028679 -0.000007787 -0.000013779 4 1 0.000032119 0.000000405 -0.000357020 5 1 -0.000003555 -0.000003667 -0.000000007 6 1 -0.000003519 0.000003631 -0.000000033 7 1 -0.000361649 0.000000138 0.000087076 8 8 0.000131420 0.000207993 0.000143795 9 8 0.000131633 -0.000209161 0.000143423 10 6 0.000001148 0.000001259 0.000010050 11 6 0.000001122 -0.000001177 0.000009993 12 6 0.000007061 0.000000082 -0.000002043 13 6 -0.000004225 -0.000003567 0.000000231 14 6 -0.000004175 0.000003387 0.000000290 15 6 0.000007180 -0.000000117 -0.000001975 16 1 0.000002056 -0.000001203 0.000002460 17 1 0.000002035 0.000001191 0.000002429 18 1 0.000000021 0.000000527 -0.000000004 19 1 0.000000697 0.000000195 0.000000111 20 1 0.000000709 -0.000000208 0.000000120 21 1 0.000000039 -0.000000532 0.000000009 22 1 0.000005955 0.000000187 0.000001701 23 1 0.000005919 -0.000000223 0.000001682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361649 RMS 0.000079191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000645 at pt 38 Maximum DWI gradient std dev = 0.531857361 at pt 272 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267257 -0.000962 0.391451 2 6 0 0.407510 0.779263 -0.821852 3 6 0 0.407061 -0.778219 -0.823064 4 1 0 2.077236 -0.001760 1.473985 5 1 0 0.460796 1.232257 -1.830303 6 1 0 0.460070 -1.229673 -1.832220 7 1 0 3.326270 -0.001031 0.096082 8 8 0 1.655480 -1.158169 -0.205287 9 8 0 1.656138 1.157531 -0.203462 10 6 0 -2.034054 0.672119 -0.666991 11 6 0 -2.034436 -0.669924 -0.668024 12 6 0 -0.815945 -1.302124 -0.020587 13 6 0 -0.738182 -0.772969 1.434965 14 6 0 -0.737747 0.771182 1.436157 15 6 0 -0.815205 1.302626 -0.018577 16 1 0 -2.808313 1.309934 -1.062080 17 1 0 -2.809068 -1.306695 -1.064100 18 1 0 -0.841625 -2.408891 -0.032904 19 1 0 -1.593730 -1.160369 2.014519 20 1 0 -1.593079 1.158168 2.016305 21 1 0 -0.840255 2.409424 -0.029188 22 1 0 0.173947 1.165251 1.919983 23 1 0 0.173292 -1.168299 1.918178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353617 0.000000 3 C 2.353615 1.557482 0.000000 4 H 1.099085 2.944291 2.944284 0.000000 5 H 3.117743 1.106804 2.249317 3.879948 0.000000 6 H 3.117750 2.249318 1.106805 3.879946 2.461931 7 H 1.099433 3.157629 3.157631 1.859759 3.666456 8 O 1.438573 2.385629 1.443801 2.082093 3.127632 9 O 1.438574 1.443802 2.385629 2.082092 2.020158 10 C 4.480470 2.448815 2.843743 4.684078 2.809150 11 C 4.480465 2.843749 2.448810 4.684068 3.345948 12 C 3.371785 2.543824 1.553766 3.506449 3.365743 13 C 3.273771 2.969050 2.531858 2.919394 4.015028 14 C 3.273785 2.531854 2.969058 2.919418 3.509823 15 C 3.371800 1.553766 2.543825 3.506476 2.217088 16 H 5.439909 3.268155 3.841372 5.658688 3.359058 17 H 5.439912 3.841390 3.268160 5.658683 4.210149 18 H 3.955167 3.513845 2.200605 4.072437 4.264376 19 H 4.345778 3.976447 3.493004 3.887227 4.972765 20 H 4.345794 3.493002 3.976452 3.887255 4.361225 21 H 3.955190 2.200604 3.513845 4.072479 2.514453 22 H 2.842254 2.778704 3.369825 2.276694 3.761837 23 H 2.842228 3.369810 2.778708 2.276647 4.460542 6 7 8 9 10 6 H 0.000000 7 H 3.666471 0.000000 8 O 2.020156 2.054587 0.000000 9 O 3.127646 2.054588 2.315700 0.000000 10 C 3.345926 5.456050 4.144368 3.750733 0.000000 11 C 2.809134 5.456047 3.750732 4.144363 1.342043 12 C 2.217088 4.343317 2.482495 3.492068 2.408165 13 C 3.509826 4.348364 2.927187 3.484830 2.861080 14 C 4.015031 4.348373 3.484863 2.927166 2.472540 15 C 3.365733 4.343326 3.492084 2.482492 1.517753 16 H 4.210112 6.379112 5.172144 4.548821 1.078138 17 H 3.359048 6.379118 4.548825 5.172153 2.161954 18 H 2.514459 4.815161 2.798134 4.357439 3.364012 19 H 4.361227 5.406557 3.935087 4.566589 3.277559 20 H 4.972761 5.406569 4.566620 3.935070 2.762387 21 H 4.264364 4.815176 4.357456 2.798140 2.202313 22 H 4.460555 3.824130 3.479941 2.589588 3.436696 23 H 3.761847 3.824110 2.589611 3.479895 3.865567 11 12 13 14 15 11 C 0.000000 12 C 1.517752 0.000000 13 C 2.472540 1.550704 0.000000 14 C 2.861078 2.535117 1.544151 0.000000 15 C 2.408165 2.604750 2.535115 1.550704 0.000000 16 H 2.161944 3.446314 3.854758 3.289177 2.249763 17 H 1.078150 2.249772 3.289187 3.854767 3.446326 18 H 2.202314 1.107134 2.200359 3.504540 3.711639 19 H 2.762390 2.183278 1.103596 2.190456 3.287236 20 H 3.277551 3.287234 2.190456 1.103595 2.183278 21 H 3.364011 3.711638 3.504538 2.200359 1.107133 22 H 3.865567 3.291449 2.196342 1.104792 2.180667 23 H 3.436697 2.180667 1.104792 2.196343 3.291445 16 17 18 19 20 16 H 0.000000 17 H 2.616630 0.000000 18 H 4.330904 2.479724 0.000000 19 H 4.128325 3.313058 2.513248 0.000000 20 H 3.313048 4.128326 4.181848 2.318537 0.000000 21 H 2.479718 4.330914 4.818317 4.181852 2.513250 22 H 4.219895 4.890158 4.197577 2.922692 1.769664 23 H 4.890147 4.219906 2.525044 1.769664 2.922694 21 22 23 21 H 0.000000 22 H 2.525042 0.000000 23 H 4.197572 2.333550 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949311 1.1847340 1.0819955 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694932096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000004 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671530614 A.U. after 8 cycles NFock= 7 Conv=0.44D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018858 0.000000072 0.000019204 2 6 -0.000000185 0.000000176 -0.000003889 3 6 -0.000000132 -0.000000215 -0.000003862 4 1 -0.000005039 0.000000018 0.000001212 5 1 -0.000000169 0.000000182 -0.000000541 6 1 -0.000000154 -0.000000178 -0.000000511 7 1 -0.000000414 -0.000000003 0.000004880 8 8 0.000004289 0.000003167 -0.000011768 9 8 0.000004372 -0.000003100 -0.000012140 10 6 0.000011610 -0.000010736 0.000009724 11 6 0.000007849 0.000006982 0.000007786 12 6 0.000002528 0.000001215 -0.000000195 13 6 0.000004739 0.000000086 -0.000000666 14 6 0.000004825 -0.000000369 -0.000000792 15 6 0.000002954 -0.000001551 0.000000064 16 1 -0.000012344 0.000010329 -0.000005705 17 1 -0.000007906 -0.000006558 -0.000003453 18 1 0.000000177 -0.000001094 -0.000000021 19 1 0.000000226 -0.000000061 0.000000187 20 1 0.000000074 0.000000125 0.000000304 21 1 0.000000189 0.000001477 -0.000000004 22 1 0.000000761 0.000000240 0.000000130 23 1 0.000000607 -0.000000202 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019204 RMS 0.000005575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000004 Magnitude of corrector gradient = 0.0000463421 Magnitude of analytic gradient = 0.0000463084 Magnitude of difference = 0.0000004072 Angle between gradients (degrees)= 0.5019 Pt 20 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000378 at pt 73 Maximum DWI gradient std dev = 0.909018476 at pt 595 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267310 -0.000961 0.391343 2 6 0 0.407491 0.779262 -0.821863 3 6 0 0.407042 -0.778218 -0.823075 4 1 0 2.077431 -0.001758 1.473899 5 1 0 0.460761 1.232256 -1.830315 6 1 0 0.460037 -1.229672 -1.832231 7 1 0 3.326284 -0.001031 0.095837 8 8 0 1.655461 -1.158175 -0.205302 9 8 0 1.656120 1.157538 -0.203480 10 6 0 -2.034073 0.672118 -0.666944 11 6 0 -2.034457 -0.669924 -0.667979 12 6 0 -0.815949 -1.302124 -0.020575 13 6 0 -0.738141 -0.772970 1.434975 14 6 0 -0.737705 0.771181 1.436168 15 6 0 -0.815207 1.302626 -0.018563 16 1 0 -2.808355 1.309944 -1.062017 17 1 0 -2.809090 -1.306686 -1.064028 18 1 0 -0.841629 -2.408891 -0.032893 19 1 0 -1.593669 -1.160370 2.014558 20 1 0 -1.593016 1.158169 2.016345 21 1 0 -0.840258 2.409425 -0.029174 22 1 0 0.174008 1.165247 1.919962 23 1 0 0.173351 -1.168298 1.918157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353624 0.000000 3 C 2.353622 1.557480 0.000000 4 H 1.099083 2.944353 2.944347 0.000000 5 H 3.117725 1.106804 2.249316 3.879980 0.000000 6 H 3.117731 2.249316 1.106804 3.879979 2.461929 7 H 1.099431 3.157591 3.157593 1.859755 3.666371 8 O 1.438571 2.385632 1.443801 2.082084 3.127640 9 O 1.438571 1.443802 2.385632 2.082083 2.020163 10 C 4.480502 2.448818 2.843746 4.684206 2.809160 11 C 4.480499 2.843753 2.448815 4.684198 3.345956 12 C 3.371822 2.543823 1.553766 3.506573 3.365743 13 C 3.273821 2.969042 2.531849 2.919543 4.015023 14 C 3.273833 2.531846 2.969050 2.919564 3.509818 15 C 3.371835 1.553766 2.543824 3.506597 2.217090 16 H 5.439955 3.268174 3.841392 5.658829 3.359083 17 H 5.439932 3.841382 3.268155 5.658798 4.210148 18 H 3.955199 3.513843 2.200605 4.072545 4.264375 19 H 4.345827 3.976443 3.492999 3.887373 4.972764 20 H 4.345840 3.492996 3.976446 3.887398 4.361224 21 H 3.955221 2.200605 3.513844 4.072584 2.514455 22 H 2.842294 2.778687 3.369809 2.276817 3.761820 23 H 2.842270 3.369795 2.778691 2.276774 4.460527 6 7 8 9 10 6 H 0.000000 7 H 3.666385 0.000000 8 O 2.020161 2.054584 0.000000 9 O 3.127653 2.054585 2.315713 0.000000 10 C 3.345935 5.456041 4.144363 3.750727 0.000000 11 C 2.809145 5.456040 3.750727 4.144361 1.342042 12 C 2.217089 4.343327 2.482481 3.492064 2.408164 13 C 3.509821 4.348417 2.927153 3.484806 2.861081 14 C 4.015026 4.348426 3.484836 2.927134 2.472542 15 C 3.365734 4.343335 3.492078 2.482479 1.517752 16 H 4.210138 6.379113 5.172159 4.548830 1.078155 17 H 3.359056 6.379093 4.548811 5.172140 2.161942 18 H 2.514460 4.815170 2.798120 4.357437 3.364010 19 H 4.361226 5.406616 3.935051 4.566565 3.277564 20 H 4.972760 5.406626 4.566592 3.935035 2.762393 21 H 4.264365 4.815184 4.357454 2.798125 2.202313 22 H 4.460538 3.824197 3.479905 2.589540 3.436696 23 H 3.761830 3.824179 2.589561 3.479864 3.865566 11 12 13 14 15 11 C 0.000000 12 C 1.517752 0.000000 13 C 2.472543 1.550704 0.000000 14 C 2.861081 2.535117 1.544151 0.000000 15 C 2.408166 2.604751 2.535115 1.550704 0.000000 16 H 2.161958 3.446329 3.854775 3.289192 2.249775 17 H 1.078136 2.249761 3.289179 3.854756 3.446313 18 H 2.202312 1.107133 2.200360 3.504540 3.711638 19 H 2.762397 2.183279 1.103596 2.190456 3.287238 20 H 3.277558 3.287235 2.190456 1.103594 2.183278 21 H 3.364012 3.711639 3.504539 2.200361 1.107134 22 H 3.865567 3.291446 2.196341 1.104792 2.180665 23 H 3.436698 2.180666 1.104793 2.196341 3.291443 16 17 18 19 20 16 H 0.000000 17 H 2.616631 0.000000 18 H 4.330917 2.479717 0.000000 19 H 4.128345 3.313057 2.513249 0.000000 20 H 3.313065 4.128322 4.181850 2.318540 0.000000 21 H 2.479724 4.330901 4.818318 4.181854 2.513251 22 H 4.219908 4.890145 4.197573 2.922692 1.769664 23 H 4.890163 4.219897 2.525044 1.769666 2.922694 21 22 23 21 H 0.000000 22 H 2.525043 0.000000 23 H 4.197571 2.333546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949388 1.1847327 1.0819900 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1693842354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000007 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671522504 A.U. after 7 cycles NFock= 6 Conv=0.24D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019048 0.000000068 0.000020086 2 6 -0.000000374 0.000000193 -0.000003758 3 6 -0.000000407 -0.000000190 -0.000003690 4 1 -0.000005539 0.000000018 0.000002592 5 1 -0.000000196 0.000000173 -0.000000478 6 1 -0.000000179 -0.000000193 -0.000000509 7 1 0.000000968 0.000000001 0.000004961 8 8 0.000004381 0.000002511 -0.000013592 9 8 0.000004452 -0.000002457 -0.000013930 10 6 0.000006442 -0.000005424 0.000007117 11 6 0.000012252 0.000011382 0.000010010 12 6 0.000002935 0.000001560 0.000000275 13 6 0.000004544 -0.000000017 -0.000000383 14 6 0.000004603 -0.000000525 -0.000000768 15 6 0.000002411 -0.000001216 -0.000000053 16 1 -0.000006110 0.000005110 -0.000002581 17 1 -0.000013030 -0.000010907 -0.000006123 18 1 0.000000180 -0.000001469 0.000000002 19 1 0.000000323 -0.000000005 0.000000107 20 1 -0.000000129 0.000000198 0.000000424 21 1 0.000000183 0.000001009 0.000000009 22 1 0.000000916 0.000000331 0.000000271 23 1 0.000000421 -0.000000152 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020086 RMS 0.000005713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000470989 Magnitude of analytic gradient = 0.0000474547 Magnitude of difference = 0.0000027181 Angle between gradients (degrees)= 3.2662 Pt 20 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 71 Maximum DWI gradient std dev = 0.904228119 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267307 -0.000962 0.391348 2 6 0 0.407491 0.779262 -0.821863 3 6 0 0.407042 -0.778218 -0.823075 4 1 0 2.077417 -0.001759 1.473906 5 1 0 0.460760 1.232255 -1.830315 6 1 0 0.460036 -1.229672 -1.832231 7 1 0 3.326287 -0.001031 0.095852 8 8 0 1.655462 -1.158175 -0.205305 9 8 0 1.656121 1.157537 -0.203482 10 6 0 -2.034073 0.672119 -0.666945 11 6 0 -2.034456 -0.669923 -0.667979 12 6 0 -0.815948 -1.302124 -0.020575 13 6 0 -0.738141 -0.772970 1.434975 14 6 0 -0.737706 0.771181 1.436168 15 6 0 -0.815207 1.302626 -0.018564 16 1 0 -2.808343 1.309934 -1.062012 17 1 0 -2.809100 -1.306696 -1.064033 18 1 0 -0.841628 -2.408892 -0.032892 19 1 0 -1.593668 -1.160370 2.014557 20 1 0 -1.593017 1.158169 2.016344 21 1 0 -0.840257 2.409424 -0.029174 22 1 0 0.174007 1.165248 1.919963 23 1 0 0.173350 -1.168297 1.918157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353624 0.000000 3 C 2.353622 1.557481 0.000000 4 H 1.099086 2.944351 2.944344 0.000000 5 H 3.117727 1.106804 2.249316 3.879980 0.000000 6 H 3.117734 2.249316 1.106804 3.879979 2.461929 7 H 1.099434 3.157598 3.157600 1.859760 3.666382 8 O 1.438573 2.385632 1.443801 2.082088 3.127639 9 O 1.438573 1.443802 2.385632 2.082087 2.020162 10 C 4.480502 2.448819 2.843746 4.684197 2.809159 11 C 4.480496 2.843751 2.448814 4.684187 3.345954 12 C 3.371820 2.543823 1.553766 3.506563 3.365743 13 C 3.273816 2.969043 2.531849 2.919529 4.015023 14 C 3.273829 2.531846 2.969051 2.919551 3.509818 15 C 3.371833 1.553766 2.543824 3.506588 2.217090 16 H 5.439938 3.268160 3.841376 5.658804 3.359071 17 H 5.439944 3.841396 3.268167 5.658802 4.210160 18 H 3.955198 3.513844 2.200605 4.072537 4.264375 19 H 4.345822 3.976442 3.492998 3.887358 4.972763 20 H 4.345837 3.492996 3.976447 3.887384 4.361224 21 H 3.955219 2.200605 3.513843 4.072576 2.514455 22 H 2.842290 2.778688 3.369810 2.276805 3.761821 23 H 2.842266 3.369795 2.778691 2.276762 4.460527 6 7 8 9 10 6 H 0.000000 7 H 3.666396 0.000000 8 O 2.020160 2.054588 0.000000 9 O 3.127653 2.054589 2.315713 0.000000 10 C 3.345935 5.456047 4.144364 3.750728 0.000000 11 C 2.809144 5.456044 3.750727 4.144360 1.342043 12 C 2.217089 4.343330 2.482482 3.492065 2.408165 13 C 3.509821 4.348415 2.927155 3.484809 2.861082 14 C 4.015026 4.348424 3.484838 2.927137 2.472543 15 C 3.365734 4.343338 3.492079 2.482480 1.517752 16 H 4.210123 6.379103 5.172143 4.548817 1.078137 17 H 3.359064 6.379112 4.548823 5.172155 2.161956 18 H 2.514460 4.815172 2.798121 4.357438 3.364011 19 H 4.361225 5.406612 3.935053 4.566566 3.277564 20 H 4.972760 5.406624 4.566595 3.935038 2.762393 21 H 4.264364 4.815186 4.357453 2.798126 2.202312 22 H 4.460540 3.824193 3.479909 2.589544 3.436697 23 H 3.761830 3.824175 2.589566 3.479866 3.865566 11 12 13 14 15 11 C 0.000000 12 C 1.517752 0.000000 13 C 2.472542 1.550704 0.000000 14 C 2.861080 2.535117 1.544151 0.000000 15 C 2.408165 2.604751 2.535115 1.550704 0.000000 16 H 2.161943 3.446313 3.854759 3.289179 2.249762 17 H 1.078152 2.249773 3.289191 3.854770 3.446328 18 H 2.202313 1.107134 2.200360 3.504540 3.711639 19 H 2.762396 2.183278 1.103595 2.190456 3.287237 20 H 3.277557 3.287235 2.190456 1.103595 2.183279 21 H 3.364010 3.711638 3.504539 2.200360 1.107133 22 H 3.865566 3.291447 2.196341 1.104792 2.180665 23 H 3.436696 2.180665 1.104792 2.196341 3.291442 16 17 18 19 20 16 H 0.000000 17 H 2.616630 0.000000 18 H 4.330903 2.479724 0.000000 19 H 4.128330 3.313065 2.513249 0.000000 20 H 3.313054 4.128334 4.181851 2.318539 0.000000 21 H 2.479717 4.330915 4.818317 4.181853 2.513251 22 H 4.219896 4.890160 4.197574 2.922691 1.769665 23 H 4.890146 4.219908 2.525044 1.769664 2.922694 21 22 23 21 H 0.000000 22 H 2.525043 0.000000 23 H 4.197570 2.333546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949380 1.1847326 1.0819903 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1693697763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671523288 A.U. after 5 cycles NFock= 4 Conv=0.56D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019081 0.000000063 0.000019993 2 6 -0.000000271 0.000000150 -0.000003780 3 6 -0.000000209 -0.000000187 -0.000003761 4 1 -0.000005309 0.000000015 0.000000988 5 1 -0.000000207 0.000000181 -0.000000543 6 1 -0.000000194 -0.000000175 -0.000000512 7 1 -0.000000651 -0.000000002 0.000005262 8 8 0.000004981 0.000003334 -0.000012853 9 8 0.000005061 -0.000003269 -0.000013197 10 6 0.000011811 -0.000010922 0.000009832 11 6 0.000007220 0.000006317 0.000007479 12 6 0.000002468 0.000001232 -0.000000041 13 6 0.000004534 0.000000324 -0.000000744 14 6 0.000004607 -0.000000324 -0.000000589 15 6 0.000002978 -0.000001556 0.000000300 16 1 -0.000012538 0.000010510 -0.000005848 17 1 -0.000007102 -0.000005910 -0.000003111 18 1 0.000000174 -0.000001115 -0.000000002 19 1 -0.000000106 -0.000000189 0.000000394 20 1 0.000000043 0.000000123 0.000000309 21 1 0.000000188 0.000001483 0.000000017 22 1 0.000000728 0.000000244 0.000000162 23 1 0.000000875 -0.000000327 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019993 RMS 0.000005684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000472678 Magnitude of analytic gradient = 0.0000472184 Magnitude of difference = 0.0000002371 Angle between gradients (degrees)= 0.2812 Pt 20 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904685472 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267308 -0.000961 0.391347 2 6 0 0.407491 0.779262 -0.821863 3 6 0 0.407041 -0.778218 -0.823075 4 1 0 2.077420 -0.001759 1.473905 5 1 0 0.460760 1.232256 -1.830315 6 1 0 0.460036 -1.229673 -1.832232 7 1 0 3.326286 -0.001031 0.095849 8 8 0 1.655462 -1.158175 -0.205304 9 8 0 1.656120 1.157537 -0.203482 10 6 0 -2.034070 0.672116 -0.666942 11 6 0 -2.034453 -0.669921 -0.667977 12 6 0 -0.815948 -1.302124 -0.020574 13 6 0 -0.738141 -0.772970 1.434975 14 6 0 -0.737705 0.771181 1.436168 15 6 0 -0.815207 1.302625 -0.018563 16 1 0 -2.808385 1.309969 -1.062031 17 1 0 -2.809131 -1.306721 -1.064048 18 1 0 -0.841628 -2.408896 -0.032892 19 1 0 -1.593670 -1.160371 2.014559 20 1 0 -1.593017 1.158169 2.016346 21 1 0 -0.840258 2.409429 -0.029173 22 1 0 0.174009 1.165248 1.919963 23 1 0 0.173353 -1.168299 1.918158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353624 0.000000 3 C 2.353622 1.557480 0.000000 4 H 1.099085 2.944352 2.944345 0.000000 5 H 3.117728 1.106805 2.249316 3.879981 0.000000 6 H 3.117734 2.249317 1.106805 3.879980 2.461929 7 H 1.099434 3.157597 3.157599 1.859760 3.666381 8 O 1.438572 2.385632 1.443801 2.082088 3.127640 9 O 1.438573 1.443802 2.385632 2.082087 2.020163 10 C 4.480498 2.448816 2.843742 4.684195 2.809158 11 C 4.480494 2.843748 2.448812 4.684186 3.345952 12 C 3.371820 2.543823 1.553766 3.506565 3.365743 13 C 3.273817 2.969042 2.531849 2.919532 4.015024 14 C 3.273829 2.531846 2.969050 2.919553 3.509818 15 C 3.371833 1.553766 2.543823 3.506589 2.217090 16 H 5.439991 3.268208 3.841431 5.658859 3.359108 17 H 5.439983 3.841436 3.268202 5.658844 4.210196 18 H 3.955201 3.513848 2.200608 4.072541 4.264380 19 H 4.345825 3.976444 3.493000 3.887363 4.972766 20 H 4.345838 3.492997 3.976448 3.887388 4.361226 21 H 3.955222 2.200608 3.513848 4.072581 2.514457 22 H 2.842290 2.778688 3.369810 2.276806 3.761822 23 H 2.842266 3.369796 2.778692 2.276763 4.460529 6 7 8 9 10 6 H 0.000000 7 H 3.666395 0.000000 8 O 2.020161 2.054588 0.000000 9 O 3.127653 2.054589 2.315713 0.000000 10 C 3.345932 5.456042 4.144360 3.750725 0.000000 11 C 2.809143 5.456040 3.750724 4.144357 1.342037 12 C 2.217090 4.343329 2.482482 3.492064 2.408160 13 C 3.509821 4.348416 2.927154 3.484808 2.861077 14 C 4.015026 4.348424 3.484837 2.927136 2.472539 15 C 3.365735 4.343337 3.492078 2.482479 1.517750 16 H 4.210173 6.379153 5.172199 4.548862 1.078200 17 H 3.359091 6.379148 4.548856 5.172196 2.161992 18 H 2.514462 4.815175 2.798123 4.357442 3.364011 19 H 4.361228 5.406615 3.935054 4.566567 3.277561 20 H 4.972762 5.406626 4.566595 3.935039 2.762392 21 H 4.264369 4.815188 4.357457 2.798128 2.202316 22 H 4.460541 3.824193 3.479907 2.589543 3.436695 23 H 3.761832 3.824175 2.589564 3.479866 3.865564 11 12 13 14 15 11 C 0.000000 12 C 1.517750 0.000000 13 C 2.472540 1.550704 0.000000 14 C 2.861076 2.535116 1.544151 0.000000 15 C 2.408161 2.604750 2.535115 1.550704 0.000000 16 H 2.161992 3.446370 3.854813 3.289226 2.249808 17 H 1.078198 2.249808 3.289226 3.854810 3.446369 18 H 2.202317 1.107139 2.200363 3.504544 3.711643 19 H 2.762396 2.183280 1.103597 2.190457 3.287239 20 H 3.277555 3.287236 2.190457 1.103596 2.183280 21 H 3.364011 3.711643 3.504543 2.200364 1.107139 22 H 3.865564 3.291447 2.196342 1.104794 2.180666 23 H 3.436696 2.180667 1.104794 2.196343 3.291444 16 17 18 19 20 16 H 0.000000 17 H 2.616691 0.000000 18 H 4.330960 2.479745 0.000000 19 H 4.128379 3.313093 2.513252 0.000000 20 H 3.313090 4.128371 4.181855 2.318541 0.000000 21 H 2.479745 4.330959 4.818327 4.181859 2.513254 22 H 4.219942 4.890202 4.197579 2.922694 1.769667 23 H 4.890204 4.219943 2.525048 1.769668 2.922696 21 22 23 21 H 0.000000 22 H 2.525046 0.000000 23 H 4.197576 2.333548 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949371 1.1847323 1.0819898 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1691035276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671523147 A.U. after 5 cycles NFock= 4 Conv=0.44D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018996 0.000000062 0.000019912 2 6 -0.000000164 0.000000503 -0.000004181 3 6 -0.000000147 -0.000000518 -0.000004138 4 1 -0.000005349 0.000000015 0.000001116 5 1 -0.000000217 -0.000000025 -0.000000081 6 1 -0.000000204 0.000000016 -0.000000078 7 1 -0.000000581 -0.000000003 0.000005279 8 8 0.000005063 0.000003260 -0.000012922 9 8 0.000005134 -0.000003191 -0.000013256 10 6 -0.000009834 0.000009211 -0.000001242 11 6 -0.000009463 -0.000008733 -0.000001103 12 6 0.000001678 -0.000001387 -0.000000303 13 6 0.000004698 -0.000000632 0.000000572 14 6 0.000004771 0.000000206 0.000000293 15 6 0.000001684 0.000001363 -0.000000301 16 1 0.000010281 -0.000008734 0.000005786 17 1 0.000009803 0.000008335 0.000005571 18 1 0.000000185 0.000001347 -0.000000005 19 1 0.000000974 0.000000283 -0.000000343 20 1 0.000000651 -0.000000147 -0.000000114 21 1 0.000000190 -0.000001348 0.000000003 22 1 0.000000090 -0.000000030 -0.000000144 23 1 -0.000000248 0.000000147 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019912 RMS 0.000005503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000456681 Magnitude of analytic gradient = 0.0000457086 Magnitude of difference = 0.0000001468 Angle between gradients (degrees)= 0.1770 Pt 20 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904602350 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267310 -0.000962 0.391345 2 6 0 0.407491 0.779262 -0.821862 3 6 0 0.407042 -0.778218 -0.823074 4 1 0 2.077428 -0.001759 1.473904 5 1 0 0.460761 1.232256 -1.830315 6 1 0 0.460036 -1.229673 -1.832231 7 1 0 3.326287 -0.001031 0.095842 8 8 0 1.655462 -1.158175 -0.205303 9 8 0 1.656120 1.157538 -0.203480 10 6 0 -2.034070 0.672116 -0.666944 11 6 0 -2.034453 -0.669921 -0.667978 12 6 0 -0.815949 -1.302124 -0.020574 13 6 0 -0.738142 -0.772970 1.434975 14 6 0 -0.737707 0.771181 1.436168 15 6 0 -0.815207 1.302625 -0.018563 16 1 0 -2.808382 1.309968 -1.062036 17 1 0 -2.809130 -1.306722 -1.064052 18 1 0 -0.841629 -2.408896 -0.032892 19 1 0 -1.593671 -1.160371 2.014558 20 1 0 -1.593019 1.158169 2.016345 21 1 0 -0.840258 2.409429 -0.029174 22 1 0 0.174008 1.165249 1.919964 23 1 0 0.173351 -1.168298 1.918158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353625 0.000000 3 C 2.353623 1.557480 0.000000 4 H 1.099085 2.944355 2.944348 0.000000 5 H 3.117727 1.106805 2.249316 3.879982 0.000000 6 H 3.117734 2.249317 1.106805 3.879981 2.461929 7 H 1.099434 3.157596 3.157597 1.859759 3.666377 8 O 1.438572 2.385632 1.443801 2.082087 3.127640 9 O 1.438573 1.443802 2.385632 2.082087 2.020163 10 C 4.480500 2.448816 2.843742 4.684202 2.809158 11 C 4.480495 2.843748 2.448812 4.684193 3.345952 12 C 3.371822 2.543823 1.553766 3.506571 3.365743 13 C 3.273821 2.969042 2.531849 2.919540 4.015024 14 C 3.273833 2.531845 2.969050 2.919562 3.509818 15 C 3.371836 1.553766 2.543823 3.506596 2.217090 16 H 5.439991 3.268205 3.841428 5.658865 3.359104 17 H 5.439985 3.841437 3.268203 5.658852 4.210196 18 H 3.955203 3.513848 2.200608 4.072547 4.264380 19 H 4.345828 3.976444 3.493000 3.887371 4.972766 20 H 4.345843 3.492998 3.976448 3.887398 4.361226 21 H 3.955224 2.200608 3.513848 4.072587 2.514457 22 H 2.842294 2.778688 3.369810 2.276815 3.761822 23 H 2.842269 3.369796 2.778692 2.276770 4.460528 6 7 8 9 10 6 H 0.000000 7 H 3.666391 0.000000 8 O 2.020161 2.054588 0.000000 9 O 3.127654 2.054588 2.315713 0.000000 10 C 3.345931 5.456042 4.144360 3.750724 0.000000 11 C 2.809142 5.456040 3.750724 4.144356 1.342037 12 C 2.217090 4.343330 2.482482 3.492064 2.408160 13 C 3.509821 4.348420 2.927154 3.484808 2.861078 14 C 4.015026 4.348429 3.484838 2.927135 2.472540 15 C 3.365734 4.343338 3.492079 2.482479 1.517750 16 H 4.210169 6.379150 5.172196 4.548860 1.078198 17 H 3.359090 6.379148 4.548857 5.172197 2.161993 18 H 2.514462 4.815175 2.798122 4.357442 3.364011 19 H 4.361227 5.406619 3.935054 4.566567 3.277562 20 H 4.972762 5.406631 4.566596 3.935039 2.762393 21 H 4.264369 4.815189 4.357458 2.798128 2.202316 22 H 4.460541 3.824199 3.479908 2.589542 3.436696 23 H 3.761831 3.824181 2.589564 3.479865 3.865564 11 12 13 14 15 11 C 0.000000 12 C 1.517750 0.000000 13 C 2.472540 1.550704 0.000000 14 C 2.861077 2.535116 1.544151 0.000000 15 C 2.408161 2.604750 2.535115 1.550704 0.000000 16 H 2.161991 3.446368 3.854813 3.289226 2.249807 17 H 1.078200 2.249809 3.289228 3.854813 3.446371 18 H 2.202317 1.107139 2.200363 3.504544 3.711643 19 H 2.762396 2.183280 1.103597 2.190457 3.287239 20 H 3.277556 3.287236 2.190458 1.103597 2.183280 21 H 3.364011 3.711643 3.504543 2.200364 1.107138 22 H 3.865565 3.291448 2.196342 1.104794 2.180666 23 H 3.436696 2.180667 1.104794 2.196342 3.291443 16 17 18 19 20 16 H 0.000000 17 H 2.616691 0.000000 18 H 4.330958 2.479746 0.000000 19 H 4.128380 3.313096 2.513252 0.000000 20 H 3.313092 4.128373 4.181856 2.318541 0.000000 21 H 2.479744 4.330960 4.818327 4.181859 2.513255 22 H 4.219942 4.890205 4.197579 2.922694 1.769668 23 H 4.890203 4.219945 2.525047 1.769668 2.922697 21 22 23 21 H 0.000000 22 H 2.525046 0.000000 23 H 4.197575 2.333547 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949371 1.1847319 1.0819894 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1690802134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671522668 A.U. after 5 cycles NFock= 4 Conv=0.29D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019048 0.000000055 0.000019970 2 6 -0.000000161 0.000000496 -0.000004197 3 6 -0.000000135 -0.000000522 -0.000004161 4 1 -0.000005362 0.000000016 0.000001144 5 1 -0.000000220 -0.000000025 -0.000000087 6 1 -0.000000205 0.000000021 -0.000000077 7 1 -0.000000556 -0.000000004 0.000005287 8 8 0.000005059 0.000003252 -0.000012937 9 8 0.000005132 -0.000003177 -0.000013289 10 6 -0.000009239 0.000008632 -0.000000997 11 6 -0.000009947 -0.000009268 -0.000001433 12 6 0.000001637 -0.000001420 -0.000000355 13 6 0.000004704 -0.000000526 0.000000487 14 6 0.000004774 0.000000381 0.000000505 15 6 0.000001759 0.000001342 -0.000000241 16 1 0.000009563 -0.000008165 0.000005517 17 1 0.000010394 0.000008855 0.000005938 18 1 0.000000185 0.000001382 -0.000000006 19 1 0.000000884 0.000000246 -0.000000282 20 1 0.000000874 -0.000000242 -0.000000260 21 1 0.000000195 -0.000001317 0.000000005 22 1 -0.000000129 -0.000000119 -0.000000261 23 1 -0.000000157 0.000000107 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019970 RMS 0.000005506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000457280 Magnitude of analytic gradient = 0.0000457324 Magnitude of difference = 0.0000000957 Angle between gradients (degrees)= 0.1198 Pt 20 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904382809 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267310 -0.000961 0.391346 2 6 0 0.407491 0.779262 -0.821862 3 6 0 0.407042 -0.778218 -0.823074 4 1 0 2.077427 -0.001759 1.473904 5 1 0 0.460760 1.232256 -1.830315 6 1 0 0.460036 -1.229673 -1.832231 7 1 0 3.326287 -0.001031 0.095843 8 8 0 1.655462 -1.158175 -0.205303 9 8 0 1.656120 1.157538 -0.203480 10 6 0 -2.034070 0.672116 -0.666944 11 6 0 -2.034453 -0.669921 -0.667979 12 6 0 -0.815949 -1.302124 -0.020574 13 6 0 -0.738142 -0.772970 1.434975 14 6 0 -0.737706 0.771181 1.436168 15 6 0 -0.815207 1.302625 -0.018563 16 1 0 -2.808384 1.309970 -1.062036 17 1 0 -2.809128 -1.306720 -1.064051 18 1 0 -0.841629 -2.408896 -0.032892 19 1 0 -1.593671 -1.160371 2.014558 20 1 0 -1.593019 1.158169 2.016345 21 1 0 -0.840258 2.409429 -0.029173 22 1 0 0.174008 1.165248 1.919963 23 1 0 0.173351 -1.168298 1.918158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353625 0.000000 3 C 2.353623 1.557480 0.000000 4 H 1.099085 2.944354 2.944348 0.000000 5 H 3.117727 1.106805 2.249316 3.879982 0.000000 6 H 3.117734 2.249317 1.106805 3.879981 2.461929 7 H 1.099434 3.157596 3.157598 1.859760 3.666377 8 O 1.438572 2.385632 1.443801 2.082088 3.127640 9 O 1.438573 1.443802 2.385632 2.082087 2.020163 10 C 4.480499 2.448815 2.843742 4.684201 2.809157 11 C 4.480495 2.843748 2.448812 4.684193 3.345952 12 C 3.371822 2.543823 1.553766 3.506571 3.365743 13 C 3.273820 2.969042 2.531849 2.919540 4.015024 14 C 3.273833 2.531846 2.969050 2.919561 3.509818 15 C 3.371836 1.553766 2.543823 3.506595 2.217090 16 H 5.439993 3.268208 3.841431 5.658867 3.359107 17 H 5.439982 3.841434 3.268200 5.658848 4.210193 18 H 3.955202 3.513848 2.200608 4.072546 4.264379 19 H 4.345828 3.976443 3.493000 3.887371 4.972766 20 H 4.345842 3.492997 3.976448 3.887396 4.361226 21 H 3.955224 2.200608 3.513848 4.072586 2.514458 22 H 2.842293 2.778688 3.369810 2.276813 3.761822 23 H 2.842269 3.369796 2.778692 2.276770 4.460528 6 7 8 9 10 6 H 0.000000 7 H 3.666391 0.000000 8 O 2.020161 2.054588 0.000000 9 O 3.127654 2.054589 2.315713 0.000000 10 C 3.345931 5.456042 4.144360 3.750724 0.000000 11 C 2.809143 5.456040 3.750724 4.144357 1.342037 12 C 2.217090 4.343330 2.482482 3.492064 2.408160 13 C 3.509821 4.348420 2.927154 3.484808 2.861078 14 C 4.015026 4.348428 3.484838 2.927136 2.472540 15 C 3.365735 4.343338 3.492079 2.482479 1.517750 16 H 4.210173 6.379154 5.172199 4.548862 1.078201 17 H 3.359088 6.379146 4.548854 5.172194 2.161990 18 H 2.514462 4.815175 2.798122 4.357442 3.364011 19 H 4.361227 5.406619 3.935054 4.566567 3.277562 20 H 4.972762 5.406630 4.566595 3.935039 2.762393 21 H 4.264369 4.815189 4.357458 2.798128 2.202316 22 H 4.460540 3.824198 3.479907 2.589542 3.436695 23 H 3.761831 3.824180 2.589564 3.479866 3.865564 11 12 13 14 15 11 C 0.000000 12 C 1.517750 0.000000 13 C 2.472540 1.550704 0.000000 14 C 2.861077 2.535116 1.544151 0.000000 15 C 2.408161 2.604750 2.535115 1.550704 0.000000 16 H 2.161994 3.446371 3.854816 3.289229 2.249810 17 H 1.078196 2.249806 3.289226 3.854810 3.446367 18 H 2.202316 1.107138 2.200363 3.504544 3.711643 19 H 2.762396 2.183280 1.103597 2.190457 3.287238 20 H 3.277556 3.287236 2.190457 1.103596 2.183280 21 H 3.364012 3.711643 3.504543 2.200364 1.107139 22 H 3.865564 3.291447 2.196342 1.104794 2.180666 23 H 3.436696 2.180667 1.104794 2.196342 3.291443 16 17 18 19 20 16 H 0.000000 17 H 2.616691 0.000000 18 H 4.330961 2.479744 0.000000 19 H 4.128382 3.313094 2.513252 0.000000 20 H 3.313094 4.128371 4.181855 2.318541 0.000000 21 H 2.479746 4.330957 4.818327 4.181859 2.513254 22 H 4.219944 4.890201 4.197579 2.922694 1.769667 23 H 4.890206 4.219942 2.525047 1.769667 2.922696 21 22 23 21 H 0.000000 22 H 2.525046 0.000000 23 H 4.197575 2.333547 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949371 1.1847320 1.0819895 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1690844393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671522719 A.U. after 4 cycles NFock= 3 Conv=0.23D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019037 0.000000060 0.000019962 2 6 -0.000000147 0.000000499 -0.000004199 3 6 -0.000000139 -0.000000513 -0.000004149 4 1 -0.000005353 0.000000017 0.000001084 5 1 -0.000000221 -0.000000027 -0.000000084 6 1 -0.000000207 0.000000016 -0.000000087 7 1 -0.000000616 -0.000000003 0.000005298 8 8 0.000005076 0.000003280 -0.000012917 9 8 0.000005147 -0.000003211 -0.000013256 10 6 -0.000010322 0.000009744 -0.000001561 11 6 -0.000008820 -0.000008115 -0.000000844 12 6 0.000001744 -0.000001316 -0.000000297 13 6 0.000004709 -0.000000500 0.000000400 14 6 0.000004776 0.000000248 0.000000312 15 6 0.000001644 0.000001387 -0.000000330 16 1 0.000010872 -0.000009261 0.000006173 17 1 0.000009054 0.000007726 0.000005251 18 1 0.000000186 0.000001256 -0.000000005 19 1 0.000000806 0.000000210 -0.000000230 20 1 0.000000677 -0.000000158 -0.000000131 21 1 0.000000192 -0.000001380 0.000000003 22 1 0.000000067 -0.000000040 -0.000000157 23 1 -0.000000086 0.000000079 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019962 RMS 0.000005504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000457263 Magnitude of analytic gradient = 0.0000457185 Magnitude of difference = 0.0000000217 Angle between gradients (degrees)= 0.0254 Pt 20 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904411616 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267306 -0.000962 0.391350 2 6 0 0.407491 0.779262 -0.821863 3 6 0 0.407042 -0.778218 -0.823075 4 1 0 2.077414 -0.001759 1.473907 5 1 0 0.460760 1.232256 -1.830315 6 1 0 0.460036 -1.229672 -1.832231 7 1 0 3.326286 -0.001031 0.095856 8 8 0 1.655462 -1.158174 -0.205305 9 8 0 1.656121 1.157537 -0.203482 10 6 0 -2.034073 0.672119 -0.666945 11 6 0 -2.034456 -0.669924 -0.667979 12 6 0 -0.815948 -1.302124 -0.020574 13 6 0 -0.738141 -0.772970 1.434976 14 6 0 -0.737705 0.771181 1.436168 15 6 0 -0.815207 1.302626 -0.018563 16 1 0 -2.808346 1.309937 -1.062016 17 1 0 -2.809094 -1.306692 -1.064032 18 1 0 -0.841628 -2.408891 -0.032892 19 1 0 -1.593667 -1.160369 2.014557 20 1 0 -1.593017 1.158169 2.016345 21 1 0 -0.840258 2.409425 -0.029174 22 1 0 0.174007 1.165248 1.919963 23 1 0 0.173349 -1.168297 1.918157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353624 0.000000 3 C 2.353622 1.557481 0.000000 4 H 1.099085 2.944350 2.944343 0.000000 5 H 3.117728 1.106804 2.249316 3.879979 0.000000 6 H 3.117734 2.249316 1.106804 3.879978 2.461929 7 H 1.099434 3.157599 3.157600 1.859760 3.666383 8 O 1.438573 2.385631 1.443801 2.082088 3.127639 9 O 1.438573 1.443802 2.385632 2.082088 2.020162 10 C 4.480500 2.448818 2.843746 4.684195 2.809159 11 C 4.480496 2.843752 2.448814 4.684185 3.345955 12 C 3.371819 2.543823 1.553766 3.506561 3.365743 13 C 3.273815 2.969043 2.531849 2.919526 4.015023 14 C 3.273827 2.531846 2.969051 2.919548 3.509818 15 C 3.371833 1.553766 2.543824 3.506586 2.217090 16 H 5.439942 3.268164 3.841380 5.658807 3.359073 17 H 5.439936 3.841389 3.268161 5.658794 4.210153 18 H 3.955196 3.513843 2.200605 4.072535 4.264375 19 H 4.345819 3.976440 3.492997 3.887354 4.972762 20 H 4.345835 3.492996 3.976447 3.887381 4.361224 21 H 3.955218 2.200605 3.513844 4.072574 2.514455 22 H 2.842288 2.778688 3.369810 2.276802 3.761821 23 H 2.842264 3.369795 2.778691 2.276759 4.460526 6 7 8 9 10 6 H 0.000000 7 H 3.666397 0.000000 8 O 2.020160 2.054588 0.000000 9 O 3.127653 2.054589 2.315712 0.000000 10 C 3.345934 5.456046 4.144364 3.750727 0.000000 11 C 2.809144 5.456044 3.750727 4.144361 1.342043 12 C 2.217089 4.343329 2.482482 3.492065 2.408165 13 C 3.509821 4.348413 2.927155 3.484808 2.861082 14 C 4.015026 4.348422 3.484838 2.927136 2.472542 15 C 3.365734 4.343337 3.492079 2.482480 1.517752 16 H 4.210126 6.379107 5.172147 4.548820 1.078143 17 H 3.359058 6.379105 4.548817 5.172148 2.161950 18 H 2.514460 4.815172 2.798121 4.357438 3.364011 19 H 4.361224 5.406609 3.935052 4.566564 3.277563 20 H 4.972760 5.406622 4.566595 3.935038 2.762393 21 H 4.264365 4.815185 4.357454 2.798126 2.202312 22 H 4.460540 3.824191 3.479908 2.589544 3.436697 23 H 3.761830 3.824173 2.589566 3.479866 3.865565 11 12 13 14 15 11 C 0.000000 12 C 1.517752 0.000000 13 C 2.472543 1.550704 0.000000 14 C 2.861080 2.535117 1.544151 0.000000 15 C 2.408165 2.604751 2.535115 1.550704 0.000000 16 H 2.161948 3.446318 3.854765 3.289184 2.249766 17 H 1.078145 2.249768 3.289186 3.854764 3.446321 18 H 2.202313 1.107133 2.200360 3.504540 3.711638 19 H 2.762396 2.183277 1.103593 2.190455 3.287236 20 H 3.277558 3.287235 2.190456 1.103595 2.183279 21 H 3.364011 3.711638 3.504539 2.200360 1.107133 22 H 3.865567 3.291447 2.196341 1.104792 2.180665 23 H 3.436696 2.180664 1.104790 2.196340 3.291441 16 17 18 19 20 16 H 0.000000 17 H 2.616629 0.000000 18 H 4.330907 2.479721 0.000000 19 H 4.128335 3.313062 2.513248 0.000000 20 H 3.313059 4.128329 4.181850 2.318539 0.000000 21 H 2.479719 4.330908 4.818317 4.181852 2.513251 22 H 4.219900 4.890154 4.197574 2.922690 1.769665 23 H 4.890151 4.219902 2.525043 1.769662 2.922693 21 22 23 21 H 0.000000 22 H 2.525043 0.000000 23 H 4.197569 2.333546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949378 1.1847329 1.0819907 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1693939828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000001 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671523448 A.U. after 5 cycles NFock= 4 Conv=0.71D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019030 0.000000057 0.000019934 2 6 -0.000000257 0.000000144 -0.000003759 3 6 -0.000000229 -0.000000167 -0.000003723 4 1 -0.000005317 0.000000016 0.000001002 5 1 -0.000000205 0.000000184 -0.000000544 6 1 -0.000000192 -0.000000186 -0.000000531 7 1 -0.000000597 -0.000000003 0.000005264 8 8 0.000004971 0.000003309 -0.000012830 9 8 0.000005047 -0.000003237 -0.000013183 10 6 0.000010161 -0.000009189 0.000008931 11 6 0.000009601 0.000008666 0.000008595 12 6 0.000002674 0.000001461 -0.000000021 13 6 0.000004529 0.000000767 -0.000001333 14 6 0.000004586 -0.000000209 -0.000000557 15 6 0.000002787 -0.000001475 0.000000214 16 1 -0.000010529 0.000008794 -0.000004759 17 1 -0.000009867 -0.000008213 -0.000004451 18 1 0.000000173 -0.000001391 -0.000000004 19 1 -0.000000694 -0.000000445 0.000000783 20 1 0.000000088 0.000000102 0.000000279 21 1 0.000000186 0.000001352 0.000000017 22 1 0.000000680 0.000000224 0.000000139 23 1 0.000001433 -0.000000561 0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019934 RMS 0.000005687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000472722 Magnitude of analytic gradient = 0.0000472414 Magnitude of difference = 0.0000002149 Angle between gradients (degrees)= 0.2579 Pt 20 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904768892 at pt 297 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267311 -0.000961 0.391344 2 6 0 0.407491 0.779262 -0.821862 3 6 0 0.407042 -0.778218 -0.823074 4 1 0 2.077430 -0.001758 1.473903 5 1 0 0.460760 1.232255 -1.830314 6 1 0 0.460036 -1.229672 -1.832231 7 1 0 3.326287 -0.001031 0.095839 8 8 0 1.655461 -1.158175 -0.205303 9 8 0 1.656120 1.157538 -0.203480 10 6 0 -2.034073 0.672118 -0.666944 11 6 0 -2.034457 -0.669924 -0.667979 12 6 0 -0.815949 -1.302124 -0.020575 13 6 0 -0.738141 -0.772970 1.434975 14 6 0 -0.737706 0.771181 1.436168 15 6 0 -0.815207 1.302625 -0.018563 16 1 0 -2.808353 1.309942 -1.062016 17 1 0 -2.809091 -1.306688 -1.064029 18 1 0 -0.841629 -2.408891 -0.032892 19 1 0 -1.593669 -1.160370 2.014557 20 1 0 -1.593017 1.158169 2.016345 21 1 0 -0.840258 2.409425 -0.029173 22 1 0 0.174007 1.165247 1.919962 23 1 0 0.173350 -1.168298 1.918157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353625 0.000000 3 C 2.353623 1.557480 0.000000 4 H 1.099085 2.944355 2.944349 0.000000 5 H 3.117726 1.106804 2.249316 3.879982 0.000000 6 H 3.117732 2.249316 1.106804 3.879981 2.461928 7 H 1.099434 3.157595 3.157597 1.859759 3.666375 8 O 1.438572 2.385632 1.443801 2.082087 3.127640 9 O 1.438573 1.443802 2.385632 2.082086 2.020162 10 C 4.480503 2.448818 2.843746 4.684207 2.809159 11 C 4.480500 2.843752 2.448815 4.684198 3.345955 12 C 3.371823 2.543823 1.553766 3.506573 3.365743 13 C 3.273821 2.969042 2.531849 2.919542 4.015023 14 C 3.273833 2.531846 2.969050 2.919563 3.509817 15 C 3.371836 1.553766 2.543824 3.506597 2.217090 16 H 5.439952 3.268171 3.841388 5.658826 3.359080 17 H 5.439934 3.841383 3.268156 5.658800 4.210148 18 H 3.955200 3.513843 2.200605 4.072545 4.264374 19 H 4.345827 3.976442 3.492998 3.887371 4.972763 20 H 4.345841 3.492996 3.976446 3.887397 4.361224 21 H 3.955222 2.200605 3.513844 4.072585 2.514455 22 H 2.842294 2.778687 3.369809 2.276816 3.761820 23 H 2.842271 3.369795 2.778691 2.276773 4.460527 6 7 8 9 10 6 H 0.000000 7 H 3.666389 0.000000 8 O 2.020160 2.054587 0.000000 9 O 3.127653 2.054588 2.315713 0.000000 10 C 3.345934 5.456045 4.144363 3.750727 0.000000 11 C 2.809144 5.456044 3.750727 4.144361 1.342043 12 C 2.217089 4.343330 2.482481 3.492065 2.408164 13 C 3.509821 4.348420 2.927154 3.484808 2.861081 14 C 4.015025 4.348429 3.484837 2.927135 2.472542 15 C 3.365734 4.343338 3.492079 2.482479 1.517752 16 H 4.210135 6.379113 5.172156 4.548827 1.078151 17 H 3.359056 6.379098 4.548812 5.172142 2.161944 18 H 2.514460 4.815173 2.798120 4.357438 3.364010 19 H 4.361225 5.406618 3.935051 4.566565 3.277563 20 H 4.972760 5.406629 4.566593 3.935037 2.762393 21 H 4.264365 4.815187 4.357454 2.798125 2.202313 22 H 4.460539 3.824199 3.479906 2.589542 3.436696 23 H 3.761830 3.824182 2.589563 3.479865 3.865566 11 12 13 14 15 11 C 0.000000 12 C 1.517752 0.000000 13 C 2.472543 1.550704 0.000000 14 C 2.861081 2.535117 1.544151 0.000000 15 C 2.408166 2.604751 2.535115 1.550704 0.000000 16 H 2.161955 3.446326 3.854771 3.289190 2.249772 17 H 1.078138 2.249763 3.289180 3.854758 3.446314 18 H 2.202312 1.107133 2.200360 3.504539 3.711638 19 H 2.762397 2.183278 1.103595 2.190456 3.287237 20 H 3.277558 3.287236 2.190456 1.103595 2.183279 21 H 3.364011 3.711639 3.504539 2.200361 1.107134 22 H 3.865567 3.291447 2.196341 1.104792 2.180665 23 H 3.436697 2.180666 1.104792 2.196341 3.291442 16 17 18 19 20 16 H 0.000000 17 H 2.616630 0.000000 18 H 4.330914 2.479718 0.000000 19 H 4.128341 3.313058 2.513249 0.000000 20 H 3.313063 4.128323 4.181850 2.318540 0.000000 21 H 2.479723 4.330903 4.818318 4.181854 2.513252 22 H 4.219906 4.890147 4.197574 2.922691 1.769665 23 H 4.890159 4.219898 2.525044 1.769665 2.922694 21 22 23 21 H 0.000000 22 H 2.525043 0.000000 23 H 4.197570 2.333546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949385 1.1847324 1.0819898 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1693548543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671522598 A.U. after 5 cycles NFock= 4 Conv=0.43D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019119 0.000000055 0.000020044 2 6 -0.000000270 0.000000164 -0.000003788 3 6 -0.000000282 -0.000000168 -0.000003725 4 1 -0.000005372 0.000000017 0.000001215 5 1 -0.000000199 0.000000176 -0.000000513 6 1 -0.000000185 -0.000000191 -0.000000531 7 1 -0.000000401 -0.000000002 0.000005247 8 8 0.000004945 0.000003215 -0.000013016 9 8 0.000005012 -0.000003139 -0.000013357 10 6 0.000007523 -0.000006552 0.000007672 11 6 0.000011645 0.000010808 0.000009742 12 6 0.000002894 0.000001523 0.000000221 13 6 0.000004550 0.000000200 -0.000000593 14 6 0.000004607 -0.000000338 -0.000000547 15 6 0.000002538 -0.000001260 0.000000065 16 1 -0.000007431 0.000006209 -0.000003256 17 1 -0.000012355 -0.000010327 -0.000005789 18 1 0.000000178 -0.000001473 0.000000002 19 1 0.000000059 -0.000000119 0.000000284 20 1 0.000000062 0.000000112 0.000000295 21 1 0.000000184 0.000001100 0.000000013 22 1 0.000000725 0.000000244 0.000000168 23 1 0.000000692 -0.000000253 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020044 RMS 0.000005699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000472888 Magnitude of analytic gradient = 0.0000473421 Magnitude of difference = 0.0000002274 Angle between gradients (degrees)= 0.2677 Pt 20 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904319747 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267308 -0.000962 0.391347 2 6 0 0.407491 0.779262 -0.821863 3 6 0 0.407041 -0.778218 -0.823075 4 1 0 2.077420 -0.001759 1.473905 5 1 0 0.460760 1.232256 -1.830315 6 1 0 0.460036 -1.229673 -1.832232 7 1 0 3.326287 -0.001031 0.095849 8 8 0 1.655462 -1.158175 -0.205304 9 8 0 1.656120 1.157537 -0.203482 10 6 0 -2.034070 0.672115 -0.666943 11 6 0 -2.034454 -0.669921 -0.667977 12 6 0 -0.815948 -1.302124 -0.020574 13 6 0 -0.738141 -0.772970 1.434975 14 6 0 -0.737705 0.771181 1.436168 15 6 0 -0.815207 1.302625 -0.018563 16 1 0 -2.808388 1.309972 -1.062034 17 1 0 -2.809125 -1.306716 -1.064045 18 1 0 -0.841629 -2.408896 -0.032892 19 1 0 -1.593670 -1.160371 2.014559 20 1 0 -1.593018 1.158169 2.016346 21 1 0 -0.840258 2.409430 -0.029174 22 1 0 0.174009 1.165249 1.919963 23 1 0 0.173353 -1.168298 1.918158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353624 0.000000 3 C 2.353623 1.557480 0.000000 4 H 1.099085 2.944352 2.944345 0.000000 5 H 3.117728 1.106805 2.249316 3.879981 0.000000 6 H 3.117734 2.249317 1.106805 3.879980 2.461929 7 H 1.099434 3.157598 3.157599 1.859760 3.666381 8 O 1.438572 2.385632 1.443801 2.082088 3.127640 9 O 1.438573 1.443802 2.385632 2.082087 2.020163 10 C 4.480498 2.448816 2.843742 4.684195 2.809158 11 C 4.480494 2.843749 2.448812 4.684187 3.345953 12 C 3.371820 2.543823 1.553766 3.506565 3.365743 13 C 3.273817 2.969042 2.531849 2.919532 4.015024 14 C 3.273829 2.531846 2.969050 2.919553 3.509818 15 C 3.371834 1.553766 2.543823 3.506590 2.217090 16 H 5.439996 3.268213 3.841436 5.658865 3.359111 17 H 5.439976 3.841429 3.268196 5.658837 4.210190 18 H 3.955200 3.513847 2.200608 4.072541 4.264379 19 H 4.345825 3.976444 3.493000 3.887363 4.972766 20 H 4.345839 3.492998 3.976448 3.887389 4.361226 21 H 3.955223 2.200609 3.513848 4.072581 2.514458 22 H 2.842290 2.778688 3.369810 2.276807 3.761822 23 H 2.842266 3.369796 2.778692 2.276763 4.460529 6 7 8 9 10 6 H 0.000000 7 H 3.666395 0.000000 8 O 2.020161 2.054588 0.000000 9 O 3.127654 2.054589 2.315713 0.000000 10 C 3.345932 5.456042 4.144360 3.750724 0.000000 11 C 2.809143 5.456041 3.750725 4.144357 1.342037 12 C 2.217090 4.343330 2.482482 3.492064 2.408160 13 C 3.509821 4.348416 2.927155 3.484808 2.861077 14 C 4.015026 4.348425 3.484838 2.927136 2.472539 15 C 3.365735 4.343337 3.492078 2.482479 1.517750 16 H 4.210178 6.379158 5.172204 4.548867 1.078206 17 H 3.359086 6.379142 4.548850 5.172188 2.161984 18 H 2.514462 4.815175 2.798123 4.357441 3.364010 19 H 4.361228 5.406616 3.935055 4.566568 3.277561 20 H 4.972763 5.406627 4.566596 3.935039 2.762392 21 H 4.264370 4.815189 4.357458 2.798128 2.202316 22 H 4.460541 3.824194 3.479908 2.589543 3.436695 23 H 3.761832 3.824176 2.589564 3.479866 3.865564 11 12 13 14 15 11 C 0.000000 12 C 1.517750 0.000000 13 C 2.472540 1.550704 0.000000 14 C 2.861077 2.535116 1.544151 0.000000 15 C 2.408161 2.604750 2.535115 1.550704 0.000000 16 H 2.161998 3.446375 3.854819 3.289231 2.249813 17 H 1.078190 2.249801 3.289219 3.854803 3.446361 18 H 2.202316 1.107138 2.200363 3.504543 3.711642 19 H 2.762396 2.183280 1.103597 2.190457 3.287239 20 H 3.277556 3.287236 2.190457 1.103597 2.183280 21 H 3.364012 3.711643 3.504543 2.200364 1.107139 22 H 3.865565 3.291448 2.196342 1.104794 2.180666 23 H 3.436697 2.180667 1.104794 2.196343 3.291444 16 17 18 19 20 16 H 0.000000 17 H 2.616689 0.000000 18 H 4.330965 2.479742 0.000000 19 H 4.128385 3.313088 2.513252 0.000000 20 H 3.313094 4.128363 4.181855 2.318541 0.000000 21 H 2.479748 4.330951 4.818327 4.181859 2.513255 22 H 4.219947 4.890195 4.197579 2.922694 1.769668 23 H 4.890210 4.219937 2.525047 1.769668 2.922697 21 22 23 21 H 0.000000 22 H 2.525046 0.000000 23 H 4.197576 2.333548 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949371 1.1847322 1.0819897 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1691005907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671523144 A.U. after 5 cycles NFock= 4 Conv=0.58D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018991 0.000000050 0.000019892 2 6 -0.000000133 0.000000503 -0.000004204 3 6 -0.000000149 -0.000000509 -0.000004143 4 1 -0.000005337 0.000000016 0.000001021 5 1 -0.000000224 -0.000000031 -0.000000077 6 1 -0.000000208 0.000000014 -0.000000100 7 1 -0.000000682 -0.000000003 0.000005298 8 8 0.000005081 0.000003315 -0.000012841 9 8 0.000005152 -0.000003235 -0.000013208 10 6 -0.000011685 0.000011136 -0.000002172 11 6 -0.000006734 -0.000006013 0.000000280 12 6 0.000001932 -0.000001185 -0.000000153 13 6 0.000004693 -0.000000628 0.000000606 14 6 0.000004755 0.000000346 0.000000501 15 6 0.000001493 0.000001495 -0.000000382 16 1 0.000012533 -0.000010643 0.000006963 17 1 0.000006641 0.000005666 0.000003928 18 1 0.000000186 0.000001104 -0.000000004 19 1 0.000001016 0.000000303 -0.000000372 20 1 0.000000859 -0.000000236 -0.000000249 21 1 0.000000191 -0.000001523 0.000000003 22 1 -0.000000093 -0.000000107 -0.000000242 23 1 -0.000000296 0.000000165 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019892 RMS 0.000005493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000456517 Magnitude of analytic gradient = 0.0000456280 Magnitude of difference = 0.0000001993 Angle between gradients (degrees)= 0.2484 Pt 20 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904617460 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267308 -0.000961 0.391348 2 6 0 0.407491 0.779262 -0.821863 3 6 0 0.407042 -0.778218 -0.823074 4 1 0 2.077420 -0.001758 1.473905 5 1 0 0.460760 1.232255 -1.830314 6 1 0 0.460036 -1.229672 -1.832231 7 1 0 3.326286 -0.001031 0.095849 8 8 0 1.655462 -1.158175 -0.205303 9 8 0 1.656120 1.157537 -0.203482 10 6 0 -2.034073 0.672119 -0.666945 11 6 0 -2.034456 -0.669923 -0.667979 12 6 0 -0.815949 -1.302124 -0.020574 13 6 0 -0.738141 -0.772970 1.434975 14 6 0 -0.737706 0.771181 1.436168 15 6 0 -0.815207 1.302626 -0.018563 16 1 0 -2.808343 1.309935 -1.062014 17 1 0 -2.809098 -1.306694 -1.064035 18 1 0 -0.841629 -2.408892 -0.032892 19 1 0 -1.593669 -1.160370 2.014557 20 1 0 -1.593017 1.158169 2.016345 21 1 0 -0.840258 2.409424 -0.029173 22 1 0 0.174007 1.165248 1.919963 23 1 0 0.173350 -1.168298 1.918157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353624 0.000000 3 C 2.353622 1.557481 0.000000 4 H 1.099085 2.944352 2.944345 0.000000 5 H 3.117727 1.106804 2.249316 3.879980 0.000000 6 H 3.117734 2.249316 1.106804 3.879979 2.461929 7 H 1.099434 3.157597 3.157599 1.859759 3.666380 8 O 1.438572 2.385632 1.443801 2.082088 3.127639 9 O 1.438573 1.443802 2.385632 2.082087 2.020162 10 C 4.480502 2.448818 2.843746 4.684200 2.809159 11 C 4.480497 2.843751 2.448814 4.684190 3.345954 12 C 3.371821 2.543823 1.553766 3.506566 3.365743 13 C 3.273817 2.969043 2.531849 2.919532 4.015023 14 C 3.273829 2.531846 2.969050 2.919553 3.509817 15 C 3.371834 1.553766 2.543824 3.506590 2.217090 16 H 5.439939 3.268160 3.841376 5.658808 3.359070 17 H 5.439942 3.841394 3.268165 5.658803 4.210157 18 H 3.955198 3.513844 2.200605 4.072539 4.264375 19 H 4.345823 3.976442 3.492998 3.887362 4.972763 20 H 4.345837 3.492996 3.976447 3.887387 4.361224 21 H 3.955219 2.200605 3.513844 4.072578 2.514455 22 H 2.842290 2.778688 3.369809 2.276807 3.761821 23 H 2.842267 3.369795 2.778691 2.276765 4.460527 6 7 8 9 10 6 H 0.000000 7 H 3.666394 0.000000 8 O 2.020160 2.054588 0.000000 9 O 3.127653 2.054588 2.315713 0.000000 10 C 3.345935 5.456046 4.144364 3.750727 0.000000 11 C 2.809144 5.456043 3.750726 4.144360 1.342043 12 C 2.217089 4.343329 2.482482 3.492065 2.408165 13 C 3.509821 4.348416 2.927155 3.484808 2.861082 14 C 4.015026 4.348425 3.484838 2.927136 2.472543 15 C 3.365734 4.343337 3.492079 2.482480 1.517752 16 H 4.210123 6.379103 5.172143 4.548817 1.078138 17 H 3.359061 6.379109 4.548821 5.172153 2.161954 18 H 2.514460 4.815172 2.798121 4.357438 3.364011 19 H 4.361225 5.406614 3.935053 4.566566 3.277564 20 H 4.972760 5.406625 4.566594 3.935038 2.762394 21 H 4.264364 4.815186 4.357453 2.798126 2.202312 22 H 4.460539 3.824194 3.479907 2.589543 3.436697 23 H 3.761830 3.824177 2.589564 3.479866 3.865567 11 12 13 14 15 11 C 0.000000 12 C 1.517752 0.000000 13 C 2.472543 1.550704 0.000000 14 C 2.861080 2.535117 1.544151 0.000000 15 C 2.408165 2.604751 2.535115 1.550704 0.000000 16 H 2.161944 3.446314 3.854761 3.289181 2.249763 17 H 1.078150 2.249772 3.289191 3.854769 3.446326 18 H 2.202313 1.107134 2.200360 3.504540 3.711639 19 H 2.762396 2.183278 1.103595 2.190456 3.287237 20 H 3.277558 3.287235 2.190456 1.103595 2.183279 21 H 3.364010 3.711638 3.504539 2.200360 1.107133 22 H 3.865567 3.291447 2.196341 1.104792 2.180665 23 H 3.436697 2.180666 1.104792 2.196341 3.291443 16 17 18 19 20 16 H 0.000000 17 H 2.616630 0.000000 18 H 4.330903 2.479723 0.000000 19 H 4.128332 3.313066 2.513249 0.000000 20 H 3.313057 4.128334 4.181851 2.318540 0.000000 21 H 2.479717 4.330913 4.818318 4.181853 2.513251 22 H 4.219897 4.890159 4.197574 2.922691 1.769665 23 H 4.890148 4.219907 2.525044 1.769665 2.922694 21 22 23 21 H 0.000000 22 H 2.525043 0.000000 23 H 4.197570 2.333546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949379 1.1847327 1.0819904 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1693728696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671523110 A.U. after 5 cycles NFock= 4 Conv=0.54D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019069 0.000000065 0.000019977 2 6 -0.000000279 0.000000148 -0.000003765 3 6 -0.000000237 -0.000000182 -0.000003736 4 1 -0.000005343 0.000000016 0.000001104 5 1 -0.000000201 0.000000183 -0.000000536 6 1 -0.000000187 -0.000000178 -0.000000510 7 1 -0.000000506 -0.000000002 0.000005257 8 8 0.000004967 0.000003262 -0.000012924 9 8 0.000005037 -0.000003199 -0.000013247 10 6 0.000011548 -0.000010607 0.000009617 11 6 0.000007831 0.000006893 0.000007724 12 6 0.000002515 0.000001229 0.000000010 13 6 0.000004517 0.000000182 -0.000000554 14 6 0.000004588 -0.000000350 -0.000000573 15 6 0.000002942 -0.000001532 0.000000269 16 1 -0.000012203 0.000010201 -0.000005605 17 1 -0.000007817 -0.000006483 -0.000003395 18 1 0.000000176 -0.000001106 0.000000000 19 1 0.000000090 -0.000000105 0.000000265 20 1 0.000000051 0.000000117 0.000000301 21 1 0.000000188 0.000001451 0.000000017 22 1 0.000000714 0.000000244 0.000000161 23 1 0.000000678 -0.000000247 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019977 RMS 0.000005691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000472475 Magnitude of analytic gradient = 0.0000472712 Magnitude of difference = 0.0000001467 Angle between gradients (degrees)= 0.1755 Pt 20 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904583894 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267307 -0.000961 0.391348 2 6 0 0.407491 0.779262 -0.821863 3 6 0 0.407041 -0.778218 -0.823075 4 1 0 2.077418 -0.001759 1.473905 5 1 0 0.460760 1.232256 -1.830315 6 1 0 0.460036 -1.229673 -1.832232 7 1 0 3.326286 -0.001031 0.095851 8 8 0 1.655462 -1.158174 -0.205305 9 8 0 1.656120 1.157537 -0.203482 10 6 0 -2.034071 0.672116 -0.666943 11 6 0 -2.034453 -0.669921 -0.667977 12 6 0 -0.815948 -1.302124 -0.020574 13 6 0 -0.738140 -0.772970 1.434975 14 6 0 -0.737705 0.771181 1.436168 15 6 0 -0.815207 1.302625 -0.018563 16 1 0 -2.808379 1.309964 -1.062028 17 1 0 -2.809135 -1.306725 -1.064050 18 1 0 -0.841628 -2.408896 -0.032892 19 1 0 -1.593669 -1.160371 2.014559 20 1 0 -1.593017 1.158169 2.016346 21 1 0 -0.840258 2.409429 -0.029173 22 1 0 0.174009 1.165248 1.919963 23 1 0 0.173353 -1.168298 1.918158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353624 0.000000 3 C 2.353622 1.557480 0.000000 4 H 1.099085 2.944351 2.944344 0.000000 5 H 3.117728 1.106805 2.249316 3.879981 0.000000 6 H 3.117735 2.249317 1.106805 3.879980 2.461930 7 H 1.099434 3.157598 3.157600 1.859760 3.666382 8 O 1.438572 2.385632 1.443801 2.082088 3.127640 9 O 1.438573 1.443802 2.385632 2.082087 2.020162 10 C 4.480498 2.448816 2.843743 4.684194 2.809159 11 C 4.480493 2.843748 2.448812 4.684185 3.345952 12 C 3.371820 2.543823 1.553766 3.506564 3.365743 13 C 3.273816 2.969042 2.531849 2.919530 4.015024 14 C 3.273828 2.531846 2.969050 2.919551 3.509818 15 C 3.371833 1.553766 2.543823 3.506588 2.217090 16 H 5.439984 3.268202 3.841423 5.658851 3.359103 17 H 5.439988 3.841442 3.268208 5.658848 4.210202 18 H 3.955200 3.513848 2.200609 4.072540 4.264380 19 H 4.345823 3.976444 3.493000 3.887360 4.972766 20 H 4.345838 3.492997 3.976448 3.887386 4.361226 21 H 3.955222 2.200608 3.513848 4.072580 2.514457 22 H 2.842289 2.778688 3.369810 2.276805 3.761822 23 H 2.842265 3.369796 2.778692 2.276761 4.460529 6 7 8 9 10 6 H 0.000000 7 H 3.666396 0.000000 8 O 2.020161 2.054588 0.000000 9 O 3.127654 2.054589 2.315713 0.000000 10 C 3.345933 5.456043 4.144361 3.750725 0.000000 11 C 2.809143 5.456040 3.750724 4.144356 1.342037 12 C 2.217090 4.343329 2.482482 3.492064 2.408161 13 C 3.509822 4.348415 2.927155 3.484808 2.861078 14 C 4.015026 4.348424 3.484838 2.927136 2.472540 15 C 3.365735 4.343337 3.492079 2.482479 1.517750 16 H 4.210167 6.379147 5.172191 4.548856 1.078191 17 H 3.359095 6.379154 4.548861 5.172202 2.161997 18 H 2.514463 4.815174 2.798123 4.357442 3.364012 19 H 4.361227 5.406614 3.935054 4.566567 3.277562 20 H 4.972762 5.406625 4.566596 3.935039 2.762392 21 H 4.264369 4.815188 4.357457 2.798128 2.202316 22 H 4.460541 3.824192 3.479908 2.589543 3.436696 23 H 3.761832 3.824174 2.589564 3.479866 3.865564 11 12 13 14 15 11 C 0.000000 12 C 1.517750 0.000000 13 C 2.472540 1.550704 0.000000 14 C 2.861076 2.535116 1.544151 0.000000 15 C 2.408160 2.604750 2.535115 1.550704 0.000000 16 H 2.161985 3.446362 3.854806 3.289219 2.249802 17 H 1.078205 2.249813 3.289231 3.854816 3.446375 18 H 2.202317 1.107139 2.200364 3.504544 3.711643 19 H 2.762395 2.183280 1.103597 2.190457 3.287238 20 H 3.277555 3.287236 2.190457 1.103596 2.183280 21 H 3.364010 3.711642 3.504543 2.200363 1.107138 22 H 3.865564 3.291448 2.196342 1.104794 2.180666 23 H 3.436696 2.180667 1.104794 2.196342 3.291443 16 17 18 19 20 16 H 0.000000 17 H 2.616690 0.000000 18 H 4.330953 2.479748 0.000000 19 H 4.128373 3.313097 2.513252 0.000000 20 H 3.313085 4.128375 4.181856 2.318541 0.000000 21 H 2.479741 4.330964 4.818327 4.181858 2.513254 22 H 4.219935 4.890208 4.197580 2.922694 1.769667 23 H 4.890196 4.219948 2.525048 1.769667 2.922696 21 22 23 21 H 0.000000 22 H 2.525046 0.000000 23 H 4.197575 2.333548 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949371 1.1847323 1.0819899 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1691109755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671523253 A.U. after 5 cycles NFock= 4 Conv=0.50D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018983 0.000000064 0.000019894 2 6 -0.000000182 0.000000485 -0.000004168 3 6 -0.000000120 -0.000000519 -0.000004152 4 1 -0.000005338 0.000000015 0.000001076 5 1 -0.000000220 -0.000000017 -0.000000104 6 1 -0.000000207 0.000000020 -0.000000074 7 1 -0.000000621 -0.000000005 0.000005282 8 8 0.000005057 0.000003274 -0.000012875 9 8 0.000005139 -0.000003204 -0.000013233 10 6 -0.000007199 0.000006553 0.000000108 11 6 -0.000011488 -0.000010824 -0.000002144 12 6 0.000001461 -0.000001497 -0.000000436 13 6 0.000004692 -0.000000520 0.000000442 14 6 0.000004776 0.000000252 0.000000315 15 6 0.000001925 0.000001151 -0.000000143 16 1 0.000007199 -0.000006130 0.000004202 17 1 0.000012268 0.000010403 0.000006818 18 1 0.000000182 0.000001498 -0.000000008 19 1 0.000000833 0.000000224 -0.000000253 20 1 0.000000689 -0.000000160 -0.000000137 21 1 0.000000192 -0.000001097 0.000000005 22 1 0.000000047 -0.000000051 -0.000000173 23 1 -0.000000101 0.000000085 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019894 RMS 0.000005496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000456407 Magnitude of analytic gradient = 0.0000456509 Magnitude of difference = 0.0000001511 Angle between gradients (degrees)= 0.1893 Pt 20 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904667241 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267300 -0.000961 0.391356 2 6 0 0.407491 0.779262 -0.821864 3 6 0 0.407042 -0.778218 -0.823076 4 1 0 2.077395 -0.001758 1.473911 5 1 0 0.460759 1.232256 -1.830316 6 1 0 0.460035 -1.229673 -1.832232 7 1 0 3.326284 -0.001031 0.095874 8 8 0 1.655463 -1.158174 -0.205307 9 8 0 1.656122 1.157536 -0.203485 10 6 0 -2.034070 0.672116 -0.666943 11 6 0 -2.034456 -0.669924 -0.667978 12 6 0 -0.815948 -1.302124 -0.020575 13 6 0 -0.738140 -0.772970 1.434975 14 6 0 -0.737704 0.771181 1.436168 15 6 0 -0.815206 1.302625 -0.018563 16 1 0 -2.808376 1.309963 -1.062029 17 1 0 -2.809088 -1.306686 -1.064028 18 1 0 -0.841628 -2.408891 -0.032892 19 1 0 -1.593667 -1.160370 2.014557 20 1 0 -1.593014 1.158168 2.016344 21 1 0 -0.840257 2.409427 -0.029173 22 1 0 0.174008 1.165247 1.919962 23 1 0 0.173351 -1.168298 1.918157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353623 0.000000 3 C 2.353621 1.557481 0.000000 4 H 1.099086 2.944343 2.944336 0.000000 5 H 3.117730 1.106805 2.249316 3.879976 0.000000 6 H 3.117737 2.249317 1.106805 3.879975 2.461930 7 H 1.099434 3.157603 3.157604 1.859760 3.666393 8 O 1.438573 2.385631 1.443801 2.082089 3.127639 9 O 1.438573 1.443802 2.385632 2.082088 2.020162 10 C 4.480493 2.448816 2.843743 4.684176 2.809158 11 C 4.480492 2.843752 2.448815 4.684170 3.345955 12 C 3.371814 2.543823 1.553766 3.506547 3.365743 13 C 3.273806 2.969043 2.531850 2.919507 4.015024 14 C 3.273818 2.531846 2.969051 2.919528 3.509818 15 C 3.371827 1.553766 2.543824 3.506570 2.217090 16 H 5.439976 3.268198 3.841420 5.658830 3.359099 17 H 5.439925 3.841381 3.268154 5.658771 4.210146 18 H 3.955193 3.513844 2.200605 4.072523 4.264376 19 H 4.345811 3.976442 3.492998 3.887335 4.972763 20 H 4.345825 3.492995 3.976446 3.887360 4.361223 21 H 3.955215 2.200607 3.513846 4.072563 2.514456 22 H 2.842280 2.778688 3.369810 2.276784 3.761822 23 H 2.842256 3.369797 2.778693 2.276742 4.460529 6 7 8 9 10 6 H 0.000000 7 H 3.666407 0.000000 8 O 2.020160 2.054588 0.000000 9 O 3.127652 2.054589 2.315711 0.000000 10 C 3.345933 5.456044 4.144361 3.750726 0.000000 11 C 2.809144 5.456044 3.750728 4.144361 1.342041 12 C 2.217089 4.343327 2.482483 3.492065 2.408161 13 C 3.509821 4.348404 2.927156 3.484810 2.861078 14 C 4.015026 4.348413 3.484839 2.927138 2.472540 15 C 3.365735 4.343334 3.492078 2.482480 1.517751 16 H 4.210163 6.379145 5.172188 4.548854 1.078188 17 H 3.359053 6.379099 4.548811 5.172140 2.161942 18 H 2.514460 4.815170 2.798122 4.357438 3.364008 19 H 4.361225 5.406600 3.935054 4.566566 3.277560 20 H 4.972759 5.406610 4.566594 3.935038 2.762391 21 H 4.264367 4.815185 4.357455 2.798128 2.202314 22 H 4.460540 3.824179 3.479909 2.589547 3.436694 23 H 3.761831 3.824162 2.589568 3.479868 3.865563 11 12 13 14 15 11 C 0.000000 12 C 1.517752 0.000000 13 C 2.472543 1.550704 0.000000 14 C 2.861081 2.535117 1.544151 0.000000 15 C 2.408165 2.604750 2.535115 1.550704 0.000000 16 H 2.161985 3.446360 3.854804 3.289218 2.249800 17 H 1.078136 2.249761 3.289179 3.854757 3.446313 18 H 2.202313 1.107134 2.200360 3.504540 3.711638 19 H 2.762395 2.183278 1.103594 2.190455 3.287236 20 H 3.277557 3.287234 2.190455 1.103593 2.183277 21 H 3.364013 3.711641 3.504541 2.200362 1.107136 22 H 3.865566 3.291446 2.196341 1.104791 2.180664 23 H 3.436697 2.180665 1.104791 2.196341 3.291442 16 17 18 19 20 16 H 0.000000 17 H 2.616650 0.000000 18 H 4.330946 2.479717 0.000000 19 H 4.128370 3.313057 2.513248 0.000000 20 H 3.313084 4.128322 4.181849 2.318538 0.000000 21 H 2.479739 4.330903 4.818320 4.181855 2.513252 22 H 4.219932 4.890145 4.197574 2.922690 1.769662 23 H 4.890192 4.219896 2.525044 1.769663 2.922692 21 22 23 21 H 0.000000 22 H 2.525043 0.000000 23 H 4.197573 2.333547 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949369 1.1847335 1.0819915 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1693538549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671524515 A.U. after 6 cycles NFock= 5 Conv=0.37D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018892 0.000000041 0.000019812 2 6 -0.000000139 0.000000279 -0.000003897 3 6 -0.000000255 -0.000000256 -0.000003787 4 1 -0.000005276 0.000000019 0.000000902 5 1 -0.000000212 0.000000099 -0.000000354 6 1 -0.000000194 -0.000000138 -0.000000428 7 1 -0.000000708 -0.000000001 0.000005262 8 8 0.000005019 0.000003347 -0.000012726 9 8 0.000005073 -0.000003260 -0.000013078 10 6 -0.000004626 0.000005211 0.000001375 11 6 0.000011399 0.000011140 0.000009459 12 6 0.000003137 0.000001088 0.000000314 13 6 0.000004583 0.000000265 -0.000000880 14 6 0.000004618 -0.000000665 -0.000001059 15 6 0.000001606 -0.000000079 -0.000000545 16 1 0.000006055 -0.000005195 0.000003710 17 1 -0.000012994 -0.000010834 -0.000006036 18 1 0.000000183 -0.000001193 0.000000003 19 1 -0.000000266 -0.000000259 0.000000491 20 1 -0.000000548 0.000000374 0.000000694 21 1 0.000000177 -0.000000112 0.000000004 22 1 0.000001316 0.000000481 0.000000484 23 1 0.000000946 -0.000000353 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019812 RMS 0.000005518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000458638 Magnitude of analytic gradient = 0.0000458377 Magnitude of difference = 0.0000003288 Angle between gradients (degrees)= 0.4095 Pt 20 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.905292233 at pt 297 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267310 -0.000962 0.391345 2 6 0 0.407491 0.779262 -0.821862 3 6 0 0.407041 -0.778218 -0.823074 4 1 0 2.077428 -0.001759 1.473903 5 1 0 0.460760 1.232255 -1.830314 6 1 0 0.460036 -1.229673 -1.832230 7 1 0 3.326287 -0.001031 0.095841 8 8 0 1.655461 -1.158175 -0.205303 9 8 0 1.656120 1.157537 -0.203480 10 6 0 -2.034073 0.672119 -0.666945 11 6 0 -2.034456 -0.669924 -0.667979 12 6 0 -0.815949 -1.302124 -0.020574 13 6 0 -0.738141 -0.772969 1.434976 14 6 0 -0.737706 0.771181 1.436168 15 6 0 -0.815207 1.302626 -0.018564 16 1 0 -2.808346 1.309936 -1.062015 17 1 0 -2.809096 -1.306692 -1.064030 18 1 0 -0.841629 -2.408891 -0.032892 19 1 0 -1.593669 -1.160370 2.014558 20 1 0 -1.593017 1.158169 2.016344 21 1 0 -0.840258 2.409425 -0.029174 22 1 0 0.174007 1.165248 1.919962 23 1 0 0.173350 -1.168297 1.918157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353625 0.000000 3 C 2.353623 1.557480 0.000000 4 H 1.099085 2.944354 2.944348 0.000000 5 H 3.117726 1.106804 2.249316 3.879981 0.000000 6 H 3.117733 2.249316 1.106804 3.879980 2.461929 7 H 1.099434 3.157595 3.157597 1.859759 3.666376 8 O 1.438572 2.385632 1.443801 2.082087 3.127640 9 O 1.438572 1.443802 2.385632 2.082086 2.020162 10 C 4.480503 2.448819 2.843746 4.684206 2.809159 11 C 4.480499 2.843752 2.448815 4.684196 3.345955 12 C 3.371822 2.543823 1.553766 3.506571 3.365743 13 C 3.273820 2.969043 2.531849 2.919540 4.015023 14 C 3.273833 2.531846 2.969050 2.919561 3.509817 15 C 3.371836 1.553766 2.543824 3.506596 2.217090 16 H 5.439944 3.268163 3.841379 5.658817 3.359073 17 H 5.439940 3.841390 3.268162 5.658805 4.210155 18 H 3.955199 3.513843 2.200605 4.072544 4.264375 19 H 4.345826 3.976442 3.492998 3.887369 4.972763 20 H 4.345841 3.492996 3.976446 3.887395 4.361224 21 H 3.955221 2.200605 3.513844 4.072583 2.514455 22 H 2.842294 2.778687 3.369809 2.276815 3.761820 23 H 2.842269 3.369795 2.778691 2.276771 4.460526 6 7 8 9 10 6 H 0.000000 7 H 3.666390 0.000000 8 O 2.020160 2.054587 0.000000 9 O 3.127653 2.054588 2.315713 0.000000 10 C 3.345934 5.456045 4.144364 3.750727 0.000000 11 C 2.809144 5.456043 3.750727 4.144361 1.342043 12 C 2.217089 4.343330 2.482482 3.492064 2.408165 13 C 3.509821 4.348419 2.927154 3.484807 2.861082 14 C 4.015026 4.348428 3.484837 2.927135 2.472543 15 C 3.365734 4.343338 3.492079 2.482479 1.517752 16 H 4.210126 6.379105 5.172147 4.548820 1.078142 17 H 3.359060 6.379105 4.548818 5.172149 2.161950 18 H 2.514460 4.815172 2.798120 4.357438 3.364011 19 H 4.361225 5.406616 3.935052 4.566565 3.277564 20 H 4.972760 5.406628 4.566594 3.935037 2.762394 21 H 4.264364 4.815186 4.357454 2.798125 2.202312 22 H 4.460539 3.824198 3.479907 2.589542 3.436697 23 H 3.761830 3.824180 2.589563 3.479865 3.865566 11 12 13 14 15 11 C 0.000000 12 C 1.517752 0.000000 13 C 2.472543 1.550704 0.000000 14 C 2.861080 2.535117 1.544151 0.000000 15 C 2.408165 2.604751 2.535115 1.550704 0.000000 16 H 2.161947 3.446318 3.854764 3.289183 2.249766 17 H 1.078145 2.249768 3.289186 3.854764 3.446321 18 H 2.202313 1.107133 2.200360 3.504540 3.711639 19 H 2.762396 2.183278 1.103595 2.190456 3.287237 20 H 3.277558 3.287235 2.190456 1.103595 2.183279 21 H 3.364010 3.711638 3.504539 2.200360 1.107133 22 H 3.865567 3.291447 2.196341 1.104792 2.180665 23 H 3.436697 2.180665 1.104792 2.196341 3.291442 16 17 18 19 20 16 H 0.000000 17 H 2.616629 0.000000 18 H 4.330906 2.479721 0.000000 19 H 4.128335 3.313062 2.513249 0.000000 20 H 3.313058 4.128329 4.181850 2.318540 0.000000 21 H 2.479719 4.330909 4.818317 4.181853 2.513251 22 H 4.219900 4.890154 4.197574 2.922691 1.769665 23 H 4.890151 4.219903 2.525044 1.769664 2.922694 21 22 23 21 H 0.000000 22 H 2.525043 0.000000 23 H 4.197570 2.333546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949384 1.1847325 1.0819900 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1693668530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671522696 A.U. after 6 cycles NFock= 5 Conv=0.32D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019110 0.000000056 0.000020032 2 6 -0.000000296 0.000000143 -0.000003771 3 6 -0.000000266 -0.000000171 -0.000003734 4 1 -0.000005384 0.000000015 0.000001336 5 1 -0.000000200 0.000000186 -0.000000536 6 1 -0.000000186 -0.000000187 -0.000000524 7 1 -0.000000271 -0.000000003 0.000005217 8 8 0.000004886 0.000003138 -0.000013041 9 8 0.000004960 -0.000003066 -0.000013391 10 6 0.000010414 -0.000009452 0.000009092 11 6 0.000009324 0.000008417 0.000008551 12 6 0.000002648 0.000001384 0.000000080 13 6 0.000004543 0.000000287 -0.000000691 14 6 0.000004611 -0.000000335 -0.000000580 15 6 0.000002814 -0.000001480 0.000000207 16 1 -0.000010829 0.000009055 -0.000004931 17 1 -0.000009549 -0.000007970 -0.000004366 18 1 0.000000175 -0.000001287 0.000000000 19 1 -0.000000045 -0.000000163 0.000000354 20 1 0.000000046 0.000000121 0.000000307 21 1 0.000000187 0.000001368 0.000000016 22 1 0.000000727 0.000000247 0.000000165 23 1 0.000000802 -0.000000300 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020032 RMS 0.000005706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000473346 Magnitude of analytic gradient = 0.0000473993 Magnitude of difference = 0.0000004517 Angle between gradients (degrees)= 0.5408 Pt 20 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904367628 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267306 -0.000961 0.391349 2 6 0 0.407491 0.779262 -0.821863 3 6 0 0.407042 -0.778218 -0.823075 4 1 0 2.077416 -0.001759 1.473906 5 1 0 0.460760 1.232256 -1.830315 6 1 0 0.460036 -1.229672 -1.832231 7 1 0 3.326286 -0.001031 0.095854 8 8 0 1.655462 -1.158174 -0.205305 9 8 0 1.656121 1.157537 -0.203483 10 6 0 -2.034073 0.672119 -0.666944 11 6 0 -2.034456 -0.669924 -0.667978 12 6 0 -0.815948 -1.302124 -0.020574 13 6 0 -0.738141 -0.772970 1.434975 14 6 0 -0.737705 0.771181 1.436168 15 6 0 -0.815207 1.302626 -0.018563 16 1 0 -2.808346 1.309936 -1.062012 17 1 0 -2.809096 -1.306692 -1.064030 18 1 0 -0.841628 -2.408891 -0.032892 19 1 0 -1.593668 -1.160370 2.014558 20 1 0 -1.593016 1.158169 2.016345 21 1 0 -0.840257 2.409424 -0.029173 22 1 0 0.174008 1.165248 1.919963 23 1 0 0.173351 -1.168298 1.918157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353624 0.000000 3 C 2.353622 1.557481 0.000000 4 H 1.099085 2.944350 2.944344 0.000000 5 H 3.117728 1.106804 2.249316 3.879980 0.000000 6 H 3.117734 2.249316 1.106804 3.879979 2.461929 7 H 1.099434 3.157599 3.157600 1.859760 3.666383 8 O 1.438573 2.385632 1.443801 2.082088 3.127639 9 O 1.438573 1.443802 2.385632 2.082087 2.020162 10 C 4.480501 2.448819 2.843746 4.684196 2.809159 11 C 4.480496 2.843752 2.448815 4.684186 3.345955 12 C 3.371819 2.543823 1.553766 3.506562 3.365743 13 C 3.273815 2.969043 2.531849 2.919527 4.015023 14 C 3.273827 2.531846 2.969051 2.919548 3.509818 15 C 3.371833 1.553766 2.543824 3.506586 2.217090 16 H 5.439941 3.268164 3.841380 5.658806 3.359074 17 H 5.439938 3.841391 3.268163 5.658796 4.210155 18 H 3.955197 3.513844 2.200605 4.072536 4.264375 19 H 4.345821 3.976442 3.492998 3.887356 4.972763 20 H 4.345836 3.492996 3.976447 3.887382 4.361224 21 H 3.955218 2.200605 3.513844 4.072575 2.514455 22 H 2.842288 2.778688 3.369810 2.276803 3.761821 23 H 2.842264 3.369796 2.778692 2.276760 4.460527 6 7 8 9 10 6 H 0.000000 7 H 3.666397 0.000000 8 O 2.020160 2.054588 0.000000 9 O 3.127653 2.054589 2.315712 0.000000 10 C 3.345935 5.456046 4.144364 3.750728 0.000000 11 C 2.809144 5.456044 3.750727 4.144361 1.342043 12 C 2.217089 4.343329 2.482482 3.492065 2.408165 13 C 3.509821 4.348414 2.927155 3.484808 2.861081 14 C 4.015026 4.348422 3.484838 2.927136 2.472542 15 C 3.365734 4.343337 3.492079 2.482480 1.517752 16 H 4.210127 6.379107 5.172147 4.548820 1.078141 17 H 3.359061 6.379107 4.548819 5.172150 2.161951 18 H 2.514460 4.815172 2.798121 4.357438 3.364011 19 H 4.361225 5.406611 3.935053 4.566566 3.277563 20 H 4.972760 5.406622 4.566595 3.935038 2.762393 21 H 4.264365 4.815185 4.357453 2.798126 2.202312 22 H 4.460540 3.824191 3.479908 2.589544 3.436697 23 H 3.761830 3.824173 2.589565 3.479866 3.865566 11 12 13 14 15 11 C 0.000000 12 C 1.517752 0.000000 13 C 2.472543 1.550704 0.000000 14 C 2.861080 2.535117 1.544151 0.000000 15 C 2.408165 2.604751 2.535115 1.550704 0.000000 16 H 2.161947 3.446317 3.854763 3.289182 2.249765 17 H 1.078146 2.249769 3.289186 3.854765 3.446322 18 H 2.202313 1.107133 2.200360 3.504540 3.711639 19 H 2.762396 2.183278 1.103595 2.190456 3.287237 20 H 3.277557 3.287235 2.190456 1.103595 2.183279 21 H 3.364010 3.711638 3.504539 2.200360 1.107133 22 H 3.865567 3.291447 2.196341 1.104792 2.180665 23 H 3.436697 2.180666 1.104792 2.196341 3.291443 16 17 18 19 20 16 H 0.000000 17 H 2.616629 0.000000 18 H 4.330906 2.479722 0.000000 19 H 4.128333 3.313062 2.513249 0.000000 20 H 3.313056 4.128329 4.181851 2.318540 0.000000 21 H 2.479718 4.330910 4.818318 4.181853 2.513251 22 H 4.219899 4.890155 4.197574 2.922692 1.769665 23 H 4.890150 4.219904 2.525044 1.769665 2.922694 21 22 23 21 H 0.000000 22 H 2.525043 0.000000 23 H 4.197570 2.333547 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949380 1.1847328 1.0819905 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1693815149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671523412 A.U. after 5 cycles NFock= 4 Conv=0.35D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019037 0.000000060 0.000019936 2 6 -0.000000268 0.000000152 -0.000003775 3 6 -0.000000236 -0.000000177 -0.000003741 4 1 -0.000005324 0.000000016 0.000001009 5 1 -0.000000205 0.000000178 -0.000000535 6 1 -0.000000192 -0.000000181 -0.000000520 7 1 -0.000000611 -0.000000003 0.000005266 8 8 0.000004980 0.000003313 -0.000012854 9 8 0.000005053 -0.000003243 -0.000013193 10 6 0.000010582 -0.000009636 0.000009215 11 6 0.000009130 0.000008219 0.000008447 12 6 0.000002636 0.000001334 0.000000088 13 6 0.000004515 0.000000184 -0.000000535 14 6 0.000004585 -0.000000269 -0.000000457 15 6 0.000002827 -0.000001464 0.000000251 16 1 -0.000011024 0.000009241 -0.000005098 17 1 -0.000009324 -0.000007777 -0.000004240 18 1 0.000000176 -0.000001232 0.000000000 19 1 0.000000108 -0.000000097 0.000000251 20 1 0.000000166 0.000000068 0.000000227 21 1 0.000000186 0.000001354 0.000000016 22 1 0.000000615 0.000000199 0.000000108 23 1 0.000000660 -0.000000240 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019936 RMS 0.000005689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000472921 Magnitude of analytic gradient = 0.0000472585 Magnitude of difference = 0.0000001736 Angle between gradients (degrees)= 0.2064 Pt 20 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904732814 at pt 297 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267306 -0.000961 0.391349 2 6 0 0.407491 0.779262 -0.821863 3 6 0 0.407041 -0.778218 -0.823075 4 1 0 2.077416 -0.001759 1.473906 5 1 0 0.460760 1.232256 -1.830315 6 1 0 0.460035 -1.229672 -1.832232 7 1 0 3.326286 -0.001031 0.095853 8 8 0 1.655462 -1.158174 -0.205305 9 8 0 1.656121 1.157537 -0.203483 10 6 0 -2.034070 0.672116 -0.666942 11 6 0 -2.034456 -0.669924 -0.667978 12 6 0 -0.815948 -1.302124 -0.020574 13 6 0 -0.738140 -0.772970 1.434975 14 6 0 -0.737705 0.771181 1.436168 15 6 0 -0.815207 1.302625 -0.018563 16 1 0 -2.808383 1.309967 -1.062030 17 1 0 -2.809093 -1.306690 -1.064028 18 1 0 -0.841628 -2.408892 -0.032892 19 1 0 -1.593670 -1.160371 2.014559 20 1 0 -1.593017 1.158169 2.016346 21 1 0 -0.840257 2.409428 -0.029173 22 1 0 0.174010 1.165248 1.919963 23 1 0 0.173353 -1.168299 1.918158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353624 0.000000 3 C 2.353622 1.557481 0.000000 4 H 1.099085 2.944350 2.944344 0.000000 5 H 3.117728 1.106805 2.249316 3.879980 0.000000 6 H 3.117735 2.249316 1.106805 3.879979 2.461929 7 H 1.099434 3.157598 3.157600 1.859759 3.666383 8 O 1.438572 2.385631 1.443801 2.082088 3.127640 9 O 1.438573 1.443802 2.385632 2.082087 2.020162 10 C 4.480497 2.448816 2.843743 4.684192 2.809158 11 C 4.480496 2.843752 2.448815 4.684186 3.345955 12 C 3.371819 2.543823 1.553766 3.506562 3.365743 13 C 3.273815 2.969043 2.531849 2.919527 4.015024 14 C 3.273827 2.531846 2.969050 2.919549 3.509818 15 C 3.371832 1.553766 2.543823 3.506586 2.217090 16 H 5.439988 3.268206 3.841428 5.658853 3.359106 17 H 5.439934 3.841386 3.268159 5.658792 4.210152 18 H 3.955197 3.513844 2.200606 4.072536 4.264376 19 H 4.345823 3.976444 3.493000 3.887358 4.972766 20 H 4.345837 3.492998 3.976448 3.887384 4.361226 21 H 3.955221 2.200607 3.513847 4.072577 2.514457 22 H 2.842288 2.778689 3.369811 2.276802 3.761822 23 H 2.842264 3.369797 2.778692 2.276759 4.460529 6 7 8 9 10 6 H 0.000000 7 H 3.666397 0.000000 8 O 2.020160 2.054588 0.000000 9 O 3.127653 2.054588 2.315712 0.000000 10 C 3.345932 5.456043 4.144360 3.750725 0.000000 11 C 2.809145 5.456044 3.750727 4.144361 1.342040 12 C 2.217090 4.343329 2.482482 3.492065 2.408160 13 C 3.509821 4.348413 2.927155 3.484808 2.861078 14 C 4.015026 4.348422 3.484838 2.927136 2.472540 15 C 3.365734 4.343336 3.492078 2.482479 1.517750 16 H 4.210171 6.379151 5.172196 4.548860 1.078197 17 H 3.359058 6.379102 4.548815 5.172145 2.161946 18 H 2.514460 4.815172 2.798121 4.357438 3.364008 19 H 4.361227 5.406613 3.935055 4.566568 3.277562 20 H 4.972762 5.406624 4.566596 3.935040 2.762393 21 H 4.264368 4.815187 4.357456 2.798128 2.202315 22 H 4.460541 3.824190 3.479908 2.589543 3.436696 23 H 3.761831 3.824172 2.589564 3.479866 3.865564 11 12 13 14 15 11 C 0.000000 12 C 1.517752 0.000000 13 C 2.472543 1.550704 0.000000 14 C 2.861080 2.535116 1.544151 0.000000 15 C 2.408165 2.604750 2.535115 1.550704 0.000000 16 H 2.161991 3.446367 3.854811 3.289224 2.249806 17 H 1.078141 2.249765 3.289182 3.854760 3.446318 18 H 2.202313 1.107135 2.200361 3.504541 3.711639 19 H 2.762397 2.183280 1.103597 2.190458 3.287239 20 H 3.277558 3.287237 2.190458 1.103597 2.183280 21 H 3.364014 3.711642 3.504542 2.200363 1.107137 22 H 3.865568 3.291448 2.196343 1.104794 2.180666 23 H 3.436699 2.180667 1.104794 2.196343 3.291444 16 17 18 19 20 16 H 0.000000 17 H 2.616657 0.000000 18 H 4.330954 2.479720 0.000000 19 H 4.128377 3.313059 2.513250 0.000000 20 H 3.313088 4.128326 4.181853 2.318541 0.000000 21 H 2.479743 4.330909 4.818322 4.181858 2.513254 22 H 4.219940 4.890152 4.197576 2.922694 1.769668 23 H 4.890201 4.219902 2.525046 1.769668 2.922697 21 22 23 21 H 0.000000 22 H 2.525045 0.000000 23 H 4.197575 2.333548 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949375 1.1847327 1.0819903 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1692494775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671523405 A.U. after 5 cycles NFock= 4 Conv=0.78D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019002 0.000000036 0.000019896 2 6 -0.000000159 0.000000347 -0.000004011 3 6 -0.000000275 -0.000000318 -0.000003895 4 1 -0.000005341 0.000000017 0.000001109 5 1 -0.000000209 0.000000060 -0.000000266 6 1 -0.000000193 -0.000000104 -0.000000348 7 1 -0.000000554 -0.000000002 0.000005261 8 8 0.000005015 0.000003275 -0.000012877 9 8 0.000005071 -0.000003177 -0.000013245 10 6 -0.000007504 0.000007893 -0.000000005 11 6 0.000009419 0.000009387 0.000008541 12 6 0.000003069 0.000000585 0.000000472 13 6 0.000004589 -0.000000515 0.000000484 14 6 0.000004624 0.000000242 0.000000446 15 6 0.000001438 0.000000495 -0.000000412 16 1 0.000009104 -0.000007744 0.000005196 17 1 -0.000011016 -0.000009197 -0.000005105 18 1 0.000000190 -0.000000689 0.000000004 19 1 0.000001040 0.000000309 -0.000000379 20 1 0.000000904 -0.000000255 -0.000000271 21 1 0.000000183 -0.000000713 0.000000004 22 1 -0.000000079 -0.000000093 -0.000000235 23 1 -0.000000313 0.000000162 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019896 RMS 0.000005502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000456838 Magnitude of analytic gradient = 0.0000457052 Magnitude of difference = 0.0000000916 Angle between gradients (degrees)= 0.1116 Pt 20 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904722966 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267309 -0.000962 0.391346 2 6 0 0.407491 0.779262 -0.821862 3 6 0 0.407042 -0.778218 -0.823074 4 1 0 2.077425 -0.001759 1.473904 5 1 0 0.460760 1.232256 -1.830315 6 1 0 0.460036 -1.229673 -1.832231 7 1 0 3.326287 -0.001031 0.095845 8 8 0 1.655462 -1.158175 -0.205303 9 8 0 1.656120 1.157537 -0.203481 10 6 0 -2.034070 0.672116 -0.666944 11 6 0 -2.034453 -0.669921 -0.667978 12 6 0 -0.815949 -1.302124 -0.020574 13 6 0 -0.738141 -0.772969 1.434976 14 6 0 -0.737706 0.771181 1.436168 15 6 0 -0.815207 1.302625 -0.018563 16 1 0 -2.808385 1.309970 -1.062036 17 1 0 -2.809129 -1.306720 -1.064048 18 1 0 -0.841629 -2.408896 -0.032892 19 1 0 -1.593670 -1.160370 2.014559 20 1 0 -1.593018 1.158170 2.016345 21 1 0 -0.840258 2.409430 -0.029174 22 1 0 0.174008 1.165249 1.919963 23 1 0 0.173351 -1.168298 1.918158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353625 0.000000 3 C 2.353623 1.557480 0.000000 4 H 1.099085 2.944353 2.944347 0.000000 5 H 3.117727 1.106805 2.249316 3.879982 0.000000 6 H 3.117734 2.249317 1.106805 3.879981 2.461929 7 H 1.099434 3.157596 3.157598 1.859759 3.666378 8 O 1.438572 2.385632 1.443801 2.082088 3.127640 9 O 1.438573 1.443802 2.385632 2.082087 2.020163 10 C 4.480499 2.448815 2.843742 4.684199 2.809158 11 C 4.480495 2.843748 2.448812 4.684190 3.345952 12 C 3.371821 2.543823 1.553766 3.506569 3.365743 13 C 3.273819 2.969042 2.531849 2.919536 4.015024 14 C 3.273831 2.531846 2.969050 2.919558 3.509818 15 C 3.371835 1.553766 2.543823 3.506593 2.217090 16 H 5.439994 3.268209 3.841432 5.658865 3.359108 17 H 5.439981 3.841434 3.268200 5.658845 4.210194 18 H 3.955201 3.513847 2.200608 4.072544 4.264379 19 H 4.345826 3.976443 3.492999 3.887367 4.972765 20 H 4.345841 3.492997 3.976448 3.887393 4.361226 21 H 3.955224 2.200608 3.513848 4.072584 2.514458 22 H 2.842292 2.778688 3.369810 2.276811 3.761822 23 H 2.842268 3.369796 2.778692 2.276767 4.460528 6 7 8 9 10 6 H 0.000000 7 H 3.666393 0.000000 8 O 2.020161 2.054588 0.000000 9 O 3.127654 2.054588 2.315713 0.000000 10 C 3.345931 5.456042 4.144360 3.750724 0.000000 11 C 2.809143 5.456040 3.750724 4.144357 1.342037 12 C 2.217090 4.343330 2.482482 3.492064 2.408160 13 C 3.509821 4.348418 2.927154 3.484808 2.861078 14 C 4.015026 4.348427 3.484838 2.927135 2.472540 15 C 3.365734 4.343338 3.492078 2.482479 1.517750 16 H 4.210173 6.379154 5.172200 4.548863 1.078202 17 H 3.359089 6.379146 4.548854 5.172193 2.161989 18 H 2.514462 4.815175 2.798122 4.357441 3.364011 19 H 4.361227 5.406617 3.935054 4.566567 3.277562 20 H 4.972762 5.406628 4.566596 3.935039 2.762393 21 H 4.264369 4.815189 4.357458 2.798128 2.202316 22 H 4.460541 3.824196 3.479908 2.589542 3.436695 23 H 3.761831 3.824178 2.589564 3.479865 3.865563 11 12 13 14 15 11 C 0.000000 12 C 1.517750 0.000000 13 C 2.472540 1.550704 0.000000 14 C 2.861077 2.535116 1.544151 0.000000 15 C 2.408161 2.604750 2.535115 1.550704 0.000000 16 H 2.161995 3.446372 3.854816 3.289229 2.249810 17 H 1.078195 2.249805 3.289224 3.854808 3.446366 18 H 2.202316 1.107138 2.200363 3.504544 3.711643 19 H 2.762396 2.183279 1.103596 2.190457 3.287238 20 H 3.277555 3.287236 2.190457 1.103596 2.183280 21 H 3.364012 3.711643 3.504543 2.200364 1.107139 22 H 3.865564 3.291447 2.196342 1.104794 2.180666 23 H 3.436696 2.180666 1.104794 2.196342 3.291443 16 17 18 19 20 16 H 0.000000 17 H 2.616690 0.000000 18 H 4.330962 2.479744 0.000000 19 H 4.128383 3.313091 2.513252 0.000000 20 H 3.313094 4.128368 4.181855 2.318541 0.000000 21 H 2.479746 4.330956 4.818327 4.181859 2.513254 22 H 4.219944 4.890200 4.197579 2.922693 1.769667 23 H 4.890206 4.219941 2.525047 1.769667 2.922696 21 22 23 21 H 0.000000 22 H 2.525046 0.000000 23 H 4.197575 2.333547 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949372 1.1847321 1.0819896 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1690963428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671522886 A.U. after 5 cycles NFock= 4 Conv=0.70D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019023 0.000000051 0.000019954 2 6 -0.000000152 0.000000495 -0.000004188 3 6 -0.000000152 -0.000000513 -0.000004137 4 1 -0.000005357 0.000000017 0.000001144 5 1 -0.000000221 -0.000000022 -0.000000082 6 1 -0.000000203 0.000000016 -0.000000091 7 1 -0.000000550 -0.000000002 0.000005280 8 8 0.000005054 0.000003245 -0.000012937 9 8 0.000005121 -0.000003172 -0.000013293 10 6 -0.000010584 0.000009989 -0.000001667 11 6 -0.000008548 -0.000007825 -0.000000654 12 6 0.000001755 -0.000001264 -0.000000295 13 6 0.000004717 -0.000000395 0.000000266 14 6 0.000004775 0.000000270 0.000000311 15 6 0.000001628 0.000001408 -0.000000353 16 1 0.000011165 -0.000009511 0.000006329 17 1 0.000008743 0.000007439 0.000005013 18 1 0.000000183 0.000001197 -0.000000007 19 1 0.000000667 0.000000152 -0.000000137 20 1 0.000000679 -0.000000157 -0.000000132 21 1 0.000000193 -0.000001405 0.000000005 22 1 0.000000063 -0.000000039 -0.000000162 23 1 0.000000045 0.000000026 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019954 RMS 0.000005505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000456965 Magnitude of analytic gradient = 0.0000457258 Magnitude of difference = 0.0000001416 Angle between gradients (degrees)= 0.1737 Pt 20 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904479356 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267309 -0.000961 0.391346 2 6 0 0.407491 0.779262 -0.821862 3 6 0 0.407042 -0.778218 -0.823074 4 1 0 2.077426 -0.001759 1.473904 5 1 0 0.460760 1.232256 -1.830315 6 1 0 0.460036 -1.229673 -1.832231 7 1 0 3.326287 -0.001031 0.095844 8 8 0 1.655462 -1.158175 -0.205303 9 8 0 1.656120 1.157538 -0.203481 10 6 0 -2.034069 0.672115 -0.666944 11 6 0 -2.034453 -0.669921 -0.667979 12 6 0 -0.815949 -1.302124 -0.020574 13 6 0 -0.738142 -0.772970 1.434975 14 6 0 -0.737706 0.771181 1.436168 15 6 0 -0.815207 1.302625 -0.018563 16 1 0 -2.808387 1.309972 -1.062037 17 1 0 -2.809124 -1.306717 -1.064049 18 1 0 -0.841629 -2.408896 -0.032892 19 1 0 -1.593671 -1.160371 2.014558 20 1 0 -1.593019 1.158169 2.016345 21 1 0 -0.840258 2.409430 -0.029173 22 1 0 0.174008 1.165248 1.919964 23 1 0 0.173351 -1.168298 1.918158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353625 0.000000 3 C 2.353623 1.557480 0.000000 4 H 1.099085 2.944354 2.944347 0.000000 5 H 3.117727 1.106805 2.249316 3.879982 0.000000 6 H 3.117734 2.249317 1.106805 3.879981 2.461929 7 H 1.099434 3.157596 3.157598 1.859760 3.666378 8 O 1.438572 2.385632 1.443801 2.082088 3.127640 9 O 1.438573 1.443802 2.385632 2.082087 2.020163 10 C 4.480499 2.448815 2.843742 4.684200 2.809157 11 C 4.480495 2.843748 2.448812 4.684192 3.345952 12 C 3.371822 2.543823 1.553766 3.506570 3.365743 13 C 3.273820 2.969042 2.531849 2.919538 4.015024 14 C 3.273832 2.531846 2.969050 2.919559 3.509818 15 C 3.371835 1.553766 2.543823 3.506594 2.217090 16 H 5.439996 3.268211 3.841434 5.658869 3.359109 17 H 5.439977 3.841429 3.268196 5.658842 4.210189 18 H 3.955202 3.513847 2.200608 4.072545 4.264379 19 H 4.345827 3.976444 3.493000 3.887369 4.972766 20 H 4.345842 3.492998 3.976448 3.887395 4.361226 21 H 3.955224 2.200609 3.513848 4.072585 2.514458 22 H 2.842293 2.778688 3.369810 2.276812 3.761822 23 H 2.842269 3.369796 2.778692 2.276769 4.460528 6 7 8 9 10 6 H 0.000000 7 H 3.666392 0.000000 8 O 2.020161 2.054588 0.000000 9 O 3.127654 2.054589 2.315713 0.000000 10 C 3.345931 5.456042 4.144359 3.750724 0.000000 11 C 2.809143 5.456041 3.750724 4.144357 1.342037 12 C 2.217090 4.343330 2.482482 3.492064 2.408160 13 C 3.509821 4.348419 2.927154 3.484808 2.861077 14 C 4.015026 4.348428 3.484838 2.927136 2.472539 15 C 3.365735 4.343338 3.492079 2.482479 1.517750 16 H 4.210176 6.379157 5.172203 4.548865 1.078205 17 H 3.359085 6.379141 4.548850 5.172189 2.161986 18 H 2.514462 4.815175 2.798122 4.357441 3.364010 19 H 4.361227 5.406618 3.935054 4.566567 3.277562 20 H 4.972763 5.406630 4.566596 3.935039 2.762393 21 H 4.264369 4.815189 4.357458 2.798128 2.202316 22 H 4.460541 3.824197 3.479908 2.589543 3.436695 23 H 3.761831 3.824179 2.589564 3.479866 3.865563 11 12 13 14 15 11 C 0.000000 12 C 1.517750 0.000000 13 C 2.472541 1.550704 0.000000 14 C 2.861077 2.535116 1.544151 0.000000 15 C 2.408161 2.604750 2.535115 1.550704 0.000000 16 H 2.161997 3.446374 3.854819 3.289231 2.249813 17 H 1.078191 2.249802 3.289222 3.854805 3.446362 18 H 2.202316 1.107138 2.200363 3.504543 3.711642 19 H 2.762396 2.183280 1.103597 2.190457 3.287238 20 H 3.277556 3.287236 2.190458 1.103597 2.183280 21 H 3.364012 3.711643 3.504543 2.200364 1.107139 22 H 3.865565 3.291448 2.196342 1.104794 2.180666 23 H 3.436697 2.180667 1.104794 2.196342 3.291443 16 17 18 19 20 16 H 0.000000 17 H 2.616690 0.000000 18 H 4.330964 2.479742 0.000000 19 H 4.128385 3.313090 2.513252 0.000000 20 H 3.313096 4.128366 4.181855 2.318541 0.000000 21 H 2.479747 4.330953 4.818327 4.181859 2.513255 22 H 4.219947 4.890197 4.197579 2.922694 1.769668 23 H 4.890209 4.219938 2.525047 1.769667 2.922697 21 22 23 21 H 0.000000 22 H 2.525046 0.000000 23 H 4.197576 2.333547 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949371 1.1847320 1.0819895 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1690891982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671522810 A.U. after 4 cycles NFock= 3 Conv=0.46D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019032 0.000000054 0.000019954 2 6 -0.000000140 0.000000502 -0.000004202 3 6 -0.000000151 -0.000000506 -0.000004140 4 1 -0.000005354 0.000000017 0.000001098 5 1 -0.000000221 -0.000000029 -0.000000080 6 1 -0.000000207 0.000000011 -0.000000097 7 1 -0.000000602 -0.000000004 0.000005293 8 8 0.000005072 0.000003277 -0.000012913 9 8 0.000005141 -0.000003199 -0.000013260 10 6 -0.000011425 0.000010903 -0.000002130 11 6 -0.000007146 -0.000006436 0.000000016 12 6 0.000001905 -0.000001197 -0.000000208 13 6 0.000004701 -0.000000509 0.000000450 14 6 0.000004762 0.000000366 0.000000490 15 6 0.000001524 0.000001474 -0.000000374 16 1 0.000012223 -0.000010406 0.000006875 17 1 0.000007099 0.000006081 0.000004251 18 1 0.000000187 0.000001112 -0.000000005 19 1 0.000000860 0.000000233 -0.000000266 20 1 0.000000855 -0.000000236 -0.000000248 21 1 0.000000191 -0.000001500 0.000000002 22 1 -0.000000098 -0.000000108 -0.000000241 23 1 -0.000000142 0.000000101 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019954 RMS 0.000005500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000456903 Magnitude of analytic gradient = 0.0000456883 Magnitude of difference = 0.0000000247 Angle between gradients (degrees)= 0.0309 Pt 20 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904447597 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267307 -0.000962 0.391349 2 6 0 0.407491 0.779262 -0.821863 3 6 0 0.407042 -0.778218 -0.823075 4 1 0 2.077417 -0.001759 1.473906 5 1 0 0.460760 1.232255 -1.830315 6 1 0 0.460036 -1.229673 -1.832231 7 1 0 3.326286 -0.001031 0.095853 8 8 0 1.655462 -1.158175 -0.205304 9 8 0 1.656121 1.157537 -0.203482 10 6 0 -2.034072 0.672118 -0.666945 11 6 0 -2.034456 -0.669924 -0.667979 12 6 0 -0.815949 -1.302124 -0.020574 13 6 0 -0.738141 -0.772970 1.434976 14 6 0 -0.737705 0.771181 1.436168 15 6 0 -0.815207 1.302626 -0.018563 16 1 0 -2.808354 1.309944 -1.062020 17 1 0 -2.809088 -1.306686 -1.064029 18 1 0 -0.841629 -2.408891 -0.032892 19 1 0 -1.593669 -1.160370 2.014558 20 1 0 -1.593017 1.158169 2.016345 21 1 0 -0.840258 2.409425 -0.029174 22 1 0 0.174007 1.165248 1.919963 23 1 0 0.173351 -1.168298 1.918158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353624 0.000000 3 C 2.353622 1.557481 0.000000 4 H 1.099085 2.944351 2.944344 0.000000 5 H 3.117727 1.106804 2.249316 3.879980 0.000000 6 H 3.117734 2.249316 1.106804 3.879979 2.461929 7 H 1.099434 3.157598 3.157600 1.859760 3.666382 8 O 1.438572 2.385632 1.443801 2.082088 3.127639 9 O 1.438573 1.443802 2.385632 2.082087 2.020162 10 C 4.480500 2.448818 2.843745 4.684196 2.809158 11 C 4.480497 2.843752 2.448815 4.684188 3.345955 12 C 3.371820 2.543823 1.553766 3.506563 3.365743 13 C 3.273816 2.969043 2.531849 2.919529 4.015023 14 C 3.273828 2.531846 2.969051 2.919551 3.509818 15 C 3.371833 1.553766 2.543824 3.506588 2.217090 16 H 5.439954 3.268174 3.841392 5.658821 3.359081 17 H 5.439929 3.841381 3.268154 5.658788 4.210146 18 H 3.955197 3.513843 2.200605 4.072536 4.264375 19 H 4.345822 3.976442 3.492999 3.887359 4.972764 20 H 4.345836 3.492996 3.976447 3.887384 4.361224 21 H 3.955219 2.200605 3.513844 4.072577 2.514455 22 H 2.842289 2.778688 3.369810 2.276805 3.761821 23 H 2.842265 3.369796 2.778692 2.276761 4.460527 6 7 8 9 10 6 H 0.000000 7 H 3.666396 0.000000 8 O 2.020160 2.054588 0.000000 9 O 3.127653 2.054589 2.315713 0.000000 10 C 3.345934 5.456045 4.144363 3.750727 0.000000 11 C 2.809144 5.456044 3.750727 4.144361 1.342042 12 C 2.217089 4.343329 2.482482 3.492065 2.408164 13 C 3.509821 4.348415 2.927155 3.484808 2.861081 14 C 4.015026 4.348423 3.484838 2.927136 2.472542 15 C 3.365734 4.343337 3.492079 2.482480 1.517752 16 H 4.210137 6.379118 5.172159 4.548830 1.078156 17 H 3.359053 6.379097 4.548810 5.172139 2.161942 18 H 2.514460 4.815172 2.798121 4.357437 3.364009 19 H 4.361225 5.406612 3.935053 4.566566 3.277563 20 H 4.972760 5.406623 4.566595 3.935038 2.762393 21 H 4.264365 4.815186 4.357454 2.798126 2.202313 22 H 4.460540 3.824192 3.479908 2.589544 3.436696 23 H 3.761830 3.824174 2.589565 3.479866 3.865566 11 12 13 14 15 11 C 0.000000 12 C 1.517752 0.000000 13 C 2.472543 1.550704 0.000000 14 C 2.861081 2.535117 1.544151 0.000000 15 C 2.408166 2.604751 2.535115 1.550704 0.000000 16 H 2.161959 3.446330 3.854777 3.289194 2.249776 17 H 1.078135 2.249761 3.289179 3.854756 3.446312 18 H 2.202312 1.107133 2.200360 3.504539 3.711638 19 H 2.762397 2.183279 1.103595 2.190456 3.287238 20 H 3.277558 3.287235 2.190456 1.103595 2.183279 21 H 3.364012 3.711639 3.504540 2.200361 1.107134 22 H 3.865568 3.291447 2.196341 1.104792 2.180665 23 H 3.436698 2.180666 1.104792 2.196341 3.291443 16 17 18 19 20 16 H 0.000000 17 H 2.616632 0.000000 18 H 4.330918 2.479717 0.000000 19 H 4.128347 3.313057 2.513249 0.000000 20 H 3.313067 4.128322 4.181850 2.318540 0.000000 21 H 2.479725 4.330901 4.818318 4.181854 2.513252 22 H 4.219910 4.890145 4.197574 2.922692 1.769665 23 H 4.890164 4.219897 2.525044 1.769665 2.922694 21 22 23 21 H 0.000000 22 H 2.525043 0.000000 23 H 4.197571 2.333547 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949378 1.1847328 1.0819905 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1693687475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= 0.000001 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671523286 A.U. after 5 cycles NFock= 4 Conv=0.55D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019046 0.000000049 0.000019940 2 6 -0.000000230 0.000000171 -0.000003809 3 6 -0.000000260 -0.000000176 -0.000003739 4 1 -0.000005328 0.000000017 0.000001046 5 1 -0.000000207 0.000000163 -0.000000498 6 1 -0.000000191 -0.000000183 -0.000000527 7 1 -0.000000569 -0.000000002 0.000005262 8 8 0.000004973 0.000003296 -0.000012850 9 8 0.000005042 -0.000003217 -0.000013211 10 6 0.000005994 -0.000005013 0.000006816 11 6 0.000012416 0.000011587 0.000010030 12 6 0.000002986 0.000001512 0.000000300 13 6 0.000004526 0.000000108 -0.000000467 14 6 0.000004582 -0.000000322 -0.000000498 15 6 0.000002405 -0.000001109 -0.000000002 16 1 -0.000005686 0.000004709 -0.000002282 17 1 -0.000013309 -0.000011114 -0.000006229 18 1 0.000000180 -0.000001482 0.000000003 19 1 0.000000185 -0.000000062 0.000000198 20 1 0.000000100 0.000000097 0.000000271 21 1 0.000000184 0.000000940 0.000000012 22 1 0.000000695 0.000000232 0.000000152 23 1 0.000000559 -0.000000202 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019940 RMS 0.000005670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000471286 Magnitude of analytic gradient = 0.0000471010 Magnitude of difference = 0.0000001658 Angle between gradients (degrees)= 0.1988 Pt 20 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904687932 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267313 -0.000961 0.391341 2 6 0 0.407491 0.779262 -0.821862 3 6 0 0.407042 -0.778218 -0.823073 4 1 0 2.077439 -0.001758 1.473901 5 1 0 0.460761 1.232256 -1.830314 6 1 0 0.460036 -1.229672 -1.832231 7 1 0 3.326288 -0.001031 0.095830 8 8 0 1.655461 -1.158175 -0.205301 9 8 0 1.656119 1.157538 -0.203479 10 6 0 -2.034070 0.672116 -0.666944 11 6 0 -2.034453 -0.669921 -0.667978 12 6 0 -0.815949 -1.302124 -0.020574 13 6 0 -0.738142 -0.772970 1.434975 14 6 0 -0.737706 0.771181 1.436168 15 6 0 -0.815208 1.302625 -0.018563 16 1 0 -2.808382 1.309967 -1.062033 17 1 0 -2.809133 -1.306723 -1.064051 18 1 0 -0.841629 -2.408896 -0.032892 19 1 0 -1.593671 -1.160371 2.014558 20 1 0 -1.593019 1.158170 2.016346 21 1 0 -0.840258 2.409429 -0.029174 22 1 0 0.174008 1.165248 1.919963 23 1 0 0.173351 -1.168298 1.918158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353625 0.000000 3 C 2.353623 1.557480 0.000000 4 H 1.099085 2.944358 2.944352 0.000000 5 H 3.117725 1.106805 2.249316 3.879984 0.000000 6 H 3.117732 2.249316 1.106805 3.879983 2.461929 7 H 1.099434 3.157593 3.157595 1.859759 3.666371 8 O 1.438572 2.385632 1.443801 2.082087 3.127641 9 O 1.438573 1.443802 2.385632 2.082086 2.020163 10 C 4.480502 2.448816 2.843742 4.684211 2.809158 11 C 4.480498 2.843748 2.448812 4.684202 3.345952 12 C 3.371825 2.543823 1.553766 3.506580 3.365743 13 C 3.273825 2.969042 2.531849 2.919551 4.015023 14 C 3.273837 2.531845 2.969050 2.919573 3.509818 15 C 3.371839 1.553766 2.543823 3.506604 2.217090 16 H 5.439992 3.268205 3.841427 5.658872 3.359105 17 H 5.439989 3.841439 3.268205 5.658861 4.210199 18 H 3.955205 3.513848 2.200608 4.072554 4.264379 19 H 4.345833 3.976443 3.492999 3.887382 4.972765 20 H 4.345847 3.492997 3.976448 3.887408 4.361226 21 H 3.955227 2.200608 3.513848 4.072593 2.514457 22 H 2.842298 2.778687 3.369809 2.276824 3.761821 23 H 2.842274 3.369795 2.778691 2.276781 4.460527 6 7 8 9 10 6 H 0.000000 7 H 3.666385 0.000000 8 O 2.020161 2.054587 0.000000 9 O 3.127654 2.054588 2.315714 0.000000 10 C 3.345932 5.456042 4.144360 3.750724 0.000000 11 C 2.809143 5.456040 3.750724 4.144356 1.342037 12 C 2.217090 4.343331 2.482481 3.492064 2.408160 13 C 3.509821 4.348424 2.927153 3.484807 2.861078 14 C 4.015026 4.348433 3.484837 2.927134 2.472540 15 C 3.365734 4.343339 3.492078 2.482479 1.517750 16 H 4.210170 6.379149 5.172195 4.548859 1.078196 17 H 3.359093 6.379149 4.548858 5.172199 2.161994 18 H 2.514462 4.815176 2.798122 4.357442 3.364011 19 H 4.361227 5.406624 3.935052 4.566566 3.277562 20 H 4.972762 5.406636 4.566595 3.935037 2.762393 21 H 4.264369 4.815190 4.357457 2.798127 2.202316 22 H 4.460540 3.824204 3.479906 2.589540 3.436696 23 H 3.761831 3.824187 2.589562 3.479865 3.865564 11 12 13 14 15 11 C 0.000000 12 C 1.517750 0.000000 13 C 2.472540 1.550704 0.000000 14 C 2.861076 2.535116 1.544151 0.000000 15 C 2.408161 2.604750 2.535115 1.550704 0.000000 16 H 2.161990 3.446367 3.854811 3.289224 2.249806 17 H 1.078201 2.249810 3.289229 3.854813 3.446372 18 H 2.202317 1.107139 2.200364 3.504544 3.711643 19 H 2.762396 2.183280 1.103597 2.190457 3.287238 20 H 3.277556 3.287236 2.190457 1.103597 2.183280 21 H 3.364011 3.711643 3.504543 2.200364 1.107138 22 H 3.865564 3.291447 2.196342 1.104794 2.180666 23 H 3.436696 2.180666 1.104794 2.196342 3.291443 16 17 18 19 20 16 H 0.000000 17 H 2.616691 0.000000 18 H 4.330957 2.479747 0.000000 19 H 4.128378 3.313095 2.513252 0.000000 20 H 3.313090 4.128374 4.181856 2.318541 0.000000 21 H 2.479743 4.330961 4.818327 4.181859 2.513254 22 H 4.219940 4.890205 4.197579 2.922694 1.769668 23 H 4.890201 4.219945 2.525047 1.769667 2.922696 21 22 23 21 H 0.000000 22 H 2.525046 0.000000 23 H 4.197575 2.333547 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949377 1.1847316 1.0819889 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1690647919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo TS IRC.chk" B after Tr= -0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671522083 A.U. after 5 cycles NFock= 4 Conv=0.95D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019110 0.000000060 0.000020053 2 6 -0.000000184 0.000000496 -0.000004187 3 6 -0.000000157 -0.000000522 -0.000004150 4 1 -0.000005396 0.000000015 0.000001251 5 1 -0.000000215 -0.000000017 -0.000000090 6 1 -0.000000201 0.000000016 -0.000000076 7 1 -0.000000453 -0.000000002 0.000005282 8 8 0.000005052 0.000003206 -0.000013068 9 8 0.000005121 -0.000003136 -0.000013403 10 6 -0.000008817 0.000008182 -0.000000723 11 6 -0.000010381 -0.000009667 -0.000001537 12 6 0.000001585 -0.000001415 -0.000000393 13 6 0.000004732 -0.000000430 0.000000339 14 6 0.000004799 0.000000330 0.000000400 15 6 0.000001797 0.000001283 -0.000000236 16 1 0.000009078 -0.000007732 0.000005204 17 1 0.000010903 0.000009255 0.000006117 18 1 0.000000183 0.000001385 -0.000000007 19 1 0.000000735 0.000000178 -0.000000180 20 1 0.000000773 -0.000000199 -0.000000195 21 1 0.000000194 -0.000001256 0.000000006 22 1 -0.000000034 -0.000000080 -0.000000212 23 1 -0.000000006 0.000000049 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020053 RMS 0.000005522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000457784 Magnitude of analytic gradient = 0.0000458732 Magnitude of difference = 0.0000003311 Angle between gradients (degrees)= 0.3967 Pt 20 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000374 at pt 71 Maximum DWI gradient std dev = 0.904068176 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Tue Feb 06 16:16:26 2018. Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 7 Scr= 1